reactant_set_id int64 7.11k 51.6M | pmid int64 42.8k 39.4M | protein stringlengths 4 182 | ligand dict | affinity_data dict | DESCRIPTION stringlengths 29 1.83k | search_path listlengths 0 7 | supplementary_source listlengths 0 2 | references_previous stringlengths 4 3.72k | original_paragraph stringlengths 2 88.8k | structured_description stringlengths 529 2.87k ⌀ | assay_type stringclasses 4
values | source_filename stringlengths 10 13 | source_record_key stringlengths 4 8 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
50,382,919 | 17,442,568 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1ccc2nc3C(Cl)=S=Nn3c2c1"
} | {
"type": "Kd",
"value": 141,
"relation": "=",
"unit": "nM"
} | Binding affinity to bovine CA2 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382919 |
50,382,920 | 17,442,568 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1ccc2nc3C(=S=Nn3c2c1)N1CCOCC1"
} | {
"type": "Kd",
"value": 38,
"relation": "=",
"unit": "nM"
} | Binding affinity to bovine CA2 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382920 |
50,382,921 | 17,442,568 | Carbonic anhydrase 2 | {
"smiles": "CS(=O)(=O)C1=S=Nn2c1nc1ccc(cc21)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 500,
"relation": "=",
"unit": "nM"
} | Binding affinity to bovine CA2 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382921 |
50,382,923 | 17,442,568 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1ccc2nc3C(Sc4ccccc4)=S=Nn3c2c1"
} | {
"type": "Kd",
"value": 285,
"relation": "=",
"unit": "nM"
} | Binding affinity to bovine CA2 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382923 |
50,382,926 | 17,442,568 | Carbonic anhydrase 2 | {
"smiles": "CN1CCN(CC1)C1=S=Nn2c1nc1ccc(cc21)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 391,
"relation": "=",
"unit": "nM"
} | Binding affinity to bovine CA2 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382926 |
50,382,929 | 17,442,568 | Carbonic anhydrase 2 | {
"smiles": "CSC1=S=Nn2c1nc1ccc(cc21)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 322,
"relation": "=",
"unit": "nM"
} | Binding affinity to bovine CA2 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382929 |
50,382,930 | 17,442,568 | Carbonic anhydrase 2 | {
"smiles": "NS(=O)(=O)c1ccc2nc3C=S=Nn3c2c1"
} | {
"type": "Kd",
"value": 286,
"relation": "=",
"unit": "nM"
} | Binding affinity to bovine CA2 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382930 |
50,382,918 | 17,442,568 | Carbonic anhydrase 1 | {
"smiles": "CS(=O)(=O)C1=S=Nn2c1nc1ccc(cc21)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 141,
"relation": "=",
"unit": "nM"
} | Binding affinity to human CA1 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382918 |
50,382,922 | 17,442,568 | Carbonic anhydrase 1 | {
"smiles": "CSC1=S=Nn2c1nc1ccc(cc21)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 217,
"relation": "=",
"unit": "nM"
} | Binding affinity to human CA1 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382922 |
50,382,924 | 17,442,568 | Carbonic anhydrase 1 | {
"smiles": "CN1CCN(CC1)C1=S=Nn2c1nc1ccc(cc21)S(N)(=O)=O"
} | {
"type": "Kd",
"value": 197,
"relation": "=",
"unit": "nM"
} | Binding affinity to human CA1 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382924 |
50,382,925 | 17,442,568 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1ccc2nc3C=S=Nn3c2c1"
} | {
"type": "Kd",
"value": 588,
"relation": "=",
"unit": "nM"
} | Binding affinity to human CA1 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382925 |
50,382,927 | 17,442,568 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1ccc2nc3C(Sc4ccccc4)=S=Nn3c2c1"
} | {
"type": "Kd",
"value": 909,
"relation": "=",
"unit": "nM"
} | Binding affinity to human CA1 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382927 |
50,382,928 | 17,442,568 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1ccc2nc3C(Cl)=S=Nn3c2c1"
} | {
"type": "Kd",
"value": 435,
"relation": "=",
"unit": "nM"
} | Binding affinity to human CA1 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382928 |
50,382,931 | 17,442,568 | Carbonic anhydrase 1 | {
"smiles": "NS(=O)(=O)c1ccc2nc3C(=S=Nn3c2c1)N1CCOCC1"
} | {
"type": "Kd",
"value": 48,
"relation": "=",
"unit": "nM"
} | Binding affinity to human CA1 by typical isothermal titration calorimetry | [
"main"
] | [] | 16. Holdgate, G. A.; Ward, W. H. Drug Discov. Today 2005, 10, 1543. 17. Freire, E. Drug Discov. Today: Technologies 2004, 1, 295. 18. Krishnamurthy, V. M.; Bohall, B. R.; Semetey, V.; Whitesides, G. M. J. Am. Chem. Soc. 2006, 128, 5802. | {"Figure 1 Caption": "Figure 1. Typical isothermal titration calorimetry curves of carbonic anhydrase binding to compounds (4a binding to bCAII). a—raw data (power (P) dependence on time), b—integrated data (enthalpy (ΔH) evolved per injection).", "ITC Measurements Section": "Isothermal titration calorimetry (ITC)16–18... | {"assay_conditions": {"buffer_composition": "50 mM tris–chloride buffer containing 50 mM NaCl", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": "180", "subsequent_volume": "10", "total_count": "25"}, "pH": 7.0, "reference_cell_content": null, "stirring_speed": null, "... | itc | 17442568.json | 50382931 |
50,866,287 | 17,568,739 | Glutamate racemase | {
"smiles": "CC(C)Cn1c2nn(Cc3cccc4ccccc34)c(-c3ccncc3)c2c(=O)n(C)c1=O"
} | {
"type": "Kd",
"value": 2900,
"relation": "=",
"unit": "nM"
} | Binding affinity to Helicobacter pylori MurI by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 17568739.json | 50866287 |
51,167,671 | 17,684,013 | Complement C3 | {
"smiles": "CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(N)=O"
} | {
"type": "Kd",
"value": 140,
"relation": "=",
"unit": "nM"
} | Binding affinity to complement component C3 in human plasma by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 17684013.json | 51167671 |
51,167,672 | 17,684,013 | Complement C3 | {
"smiles": "CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(N)=O"
} | {
"type": "Kd",
"value": 1300,
"relation": "=",
"unit": "nM"
} | Binding affinity to complement component C3 in human plasma by isothermal titration calorimetry | [] | [] | none | {} | null | itc | 17684013.json | 51167672 |
50,401,971 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 6000,
"relation": "=",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401971 |
50,401,972 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O"
} | {
"type": "Kd",
"value": 50000,
"relation": ">",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401972 |
50,401,973 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 50000,
"relation": ">",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401973 |
50,401,974 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 50000,
"relation": ">",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401974 |
50,401,975 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 50000,
"relation": ">",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401975 |
50,401,976 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 50000,
"relation": ">",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401976 |
50,401,977 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 50000,
"relation": ">",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401977 |
50,401,978 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 6000,
"relation": "=",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401978 |
50,401,979 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 3000,
"relation": "=",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401979 |
50,401,980 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 11000,
"relation": "=",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401980 |
50,401,981 | 17,897,949 | Ephrin type-B receptor 2 | {
"smiles": "CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O"
} | {
"type": "Kd",
"value": 50000,
"relation": ">",
"unit": "nM"
} | Binding affinity at human EphB2 receptor by isothermal titration calorimetry | [
"main"
] | [] | 30. Chrencik, J. E., Brooun, A., Kraus, M. L., Recht, M. I., Kolatkar, A. R., Han, G. W., Seifert, J. M., Widmer, H., Auer, M., and Kuhn, P. (2006) J. Biol. Chem. 281, 28185–28192 31. Chrencik, J. E., Brooun, A., Recht, M. I., Kraus, M. L., Koolpe, M., Kolatkar, A. R., Bruce, R. H., Martiny-Baron, G., Widmer, H., Pasqu... | {"Materials and Methods - Isothermal Titration Calorimetry": "Isothermal Titration Calorimetry—EphB2 was dialyzed into 50 mM Hepes, pH 7.2 (at 25 °C), 150 mM NaCl, 1 mM CaCl2, prior to use in calorimetry experiments. The SNEW peptide and all mutant peptides were dissolved in the dialysis buffer. All ITC experiments wer... | {"assay_conditions": {"buffer_composition": "50 mM Hepes, 150 mM NaCl, 1 mM CaCl2", "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": null, "total_count": null}, "pH": 7.2, "reference_cell_content": null, "stirring_speed": null, "temperature_c... | itc | 17897949.json | 50401981 |
50,872,126 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 21000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872126 |
50,872,127 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 3300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872127 |
50,872,128 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 3300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872128 |
50,872,129 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 16000,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872129 |
50,872,130 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 3300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872130 |
50,872,131 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(C)=[NH2+])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 3300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872131 |
50,872,132 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)C(F)F)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 3300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872132 |
50,872,133 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 8600,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872133 |
50,872,134 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 3300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872134 |
50,872,135 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 3300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872135 |
50,872,136 | 17,951,578 | NAD-dependent protein deacetylase HST2 | {
"smiles": "C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CF)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(O)=O"
} | {
"type": "Kd",
"value": 3300,
"relation": "=",
"unit": "nM"
} | Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry | [
"main"
] | [] | Smith, B. C., and Denu, J. M. (2007) J. Am. Chem. Soc. 129, 5802–5803 | {"Figure 2 Caption": "FIGURE 2. Representative isothermal titration calorimetry run with butyryl-lysine peptide. Successive injections of butyryl-lysine peptide (8 ul of a 400 uM solution) were made into the cell containing 20 uM Hst2 and heats of binding were measured after each injection. The area under each injectio... | {"assay_conditions": {"buffer_composition": null, "control_method": null, "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": null}, "pH": null, "reference_cell_content": null, "stirring_speed": null, "temperature_c": null}, "data_analysis": {"bindi... | itc | 17951578.json | 50872136 |
50,407,045 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Fc1ccc(NS(=O)(=O)N2CCCCC2)cc1"
} | {
"type": "Kd",
"value": 319000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407045 |
50,407,046 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1ccc(SCC(=O)N2CCOCC2)cc1"
} | {
"type": "Kd",
"value": 15000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407046 |
50,407,047 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "FC(F)(F)c1cccc(Cn2c(nc3ccccc23)-c2cscn2)c1"
} | {
"type": "Kd",
"value": 3000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407047 |
50,407,048 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1ccc(cc1)-c1ccc(OCC(=O)N2CCOCC2)cc1"
} | {
"type": "Kd",
"value": 755000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407048 |
50,407,049 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1cc(OCC(=O)N2CCOCC2)ccc1NC(=O)OCc1ccccc1"
} | {
"type": "Kd",
"value": 1500000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407049 |
50,407,050 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1cc(C)cc(NS(=O)(=O)N2CCCCC2)c1"
} | {
"type": "Kd",
"value": 1860000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407050 |
50,407,051 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "COc1ccc(OCC(=O)N2CCOCC2)cc1"
} | {
"type": "Kd",
"value": 357000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407051 |
50,407,052 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC1CN(CC(C)O1)C(=O)COc1ccccc1Cl"
} | {
"type": "Kd",
"value": 5000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407052 |
50,407,053 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Fc1ccc(OCC(=O)N2CCOCC2)cc1"
} | {
"type": "Kd",
"value": 576000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407053 |
50,407,054 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CSc1ccccc1NC(=O)Cn1c(nc2ccccc12)-c1cscn1"
} | {
"type": "Kd",
"value": 4000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407054 |
50,407,055 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Fc1ccccc1NC(=O)Cn1c(nc2ccccc12)-c1cscn1"
} | {
"type": "Kd",
"value": 4000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407055 |
50,407,056 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC1CN(CC(C)O1)C(=O)CSc1ccccc1"
} | {
"type": "Kd",
"value": 726000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407056 |
50,407,057 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Clc1cc(Cl)cc(NS(=O)(=O)N2CCCCC2)c1"
} | {
"type": "Kd",
"value": 155000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407057 |
50,407,058 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC(C)c1ccc(SC(F)(F)C(=O)N2CCOCC2)cc1"
} | {
"type": "Kd",
"value": 2800,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407058 |
50,407,059 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1cc(C)c(C)c(OCC(=O)N2CCOCC2)c1"
} | {
"type": "Kd",
"value": 1000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407059 |
50,407,060 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Nc1nc(cs1)-c1nc2ccccc2[nH]1"
} | {
"type": "Kd",
"value": 98000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407060 |
50,407,061 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "OC(=O)c1ccccc1SCC(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 3700000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407061 |
50,407,062 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC(C)c1ccc(SCC(=O)N2CCOCC2C(O)=O)cc1"
} | {
"type": "Kd",
"value": 426000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407062 |
50,407,063 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1cc(ccc1OCC(=O)N1CCOCC1)S(=O)(=O)N1CCCC1"
} | {
"type": "Kd",
"value": 576000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407063 |
50,407,064 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1ccc(cc1)S(=O)(=O)CC(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 5000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407064 |
50,407,065 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1nnc(SCC2=NOCC2)n1-c1ccccc1"
} | {
"type": "Kd",
"value": 39000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407065 |
50,407,066 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CCOc1ccc(NS(=O)(=O)N2CCCCC2)cc1"
} | {
"type": "Kd",
"value": 1225000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407066 |
50,407,067 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1"
} | {
"type": "Kd",
"value": 755000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407067 |
50,407,068 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "COc1ccc(CCC(=O)N2CCOCC2)cc1"
} | {
"type": "Kd",
"value": 204000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407068 |
50,407,069 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1"
} | {
"type": "Kd",
"value": 1000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407069 |
50,407,070 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1"
} | {
"type": "Kd",
"value": 289000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407070 |
50,407,071 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CCc1ccc(OCC(=O)N2CCOCC2)cc1"
} | {
"type": "Kd",
"value": 123000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407071 |
50,407,072 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Brc1ccc(NS(=O)(=O)N2CCCCC2)cc1"
} | {
"type": "Kd",
"value": 299000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407072 |
50,407,073 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "O=C(COc1ccc2OCOc2c1)N1CCOCC1"
} | {
"type": "Kd",
"value": 576000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407073 |
50,407,074 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "N#Cc1ccccc1Cn1c(nc2ccccc12)-c1cscn1"
} | {
"type": "Kd",
"value": 4000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407074 |
50,407,075 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "O=C(COc1ccc(NC(=O)c2cccnc2)cc1)N1CCOCC1"
} | {
"type": "Kd",
"value": 5000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407075 |
50,407,076 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Clc1ccc(OCC(=O)N2CCOCC2)c(Cl)c1"
} | {
"type": "Kd",
"value": 1029000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407076 |
50,407,077 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "OC(=O)c1cc(ccc1SCC(=O)N1CCOCC1)C(F)(F)F"
} | {
"type": "Kd",
"value": 453000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407077 |
50,407,078 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "COC(=O)C1COCCN1C(=O)CS(=O)(=O)c1ccc(cc1)C(C)C"
} | {
"type": "Kd",
"value": 505000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407078 |
50,407,079 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC(C)c1ccc(OCC(=O)N2CCOCC2)cc1C"
} | {
"type": "Kd",
"value": 187000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407079 |
50,407,080 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Fc1ccccc1OCC(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 357000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407080 |
50,407,081 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1Cl"
} | {
"type": "Kd",
"value": 135000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407081 |
50,407,082 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1"
} | {
"type": "Kd",
"value": 1000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407082 |
50,407,083 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1cc(OCC(=O)N2CCOCC2)cc(C)c1Cl"
} | {
"type": "Kd",
"value": 231000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407083 |
50,407,084 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc21"
} | {
"type": "Kd",
"value": 3700000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407084 |
50,407,085 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "COc1cc(CNCc2cccs2)ccc1OCC(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 5000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407085 |
50,407,086 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "O=C(CSc1ccccc1)N1CCOCC1"
} | {
"type": "Kd",
"value": 15300,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407086 |
50,407,087 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Clc1cccc(NC(=O)c2ccccc2OCC(=O)N2CCOCC2)c1Cl"
} | {
"type": "Kd",
"value": 5000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407087 |
50,407,088 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1ccc(OCC(=O)N2CCOCC2)cc1C"
} | {
"type": "Kd",
"value": 231000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407088 |
50,407,089 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC(C)c1ccc(cc1)S(=O)(=O)CC(=O)N1CCOCC1C(=O)OCCCc1ccc[n+]([O-])c1"
} | {
"type": "Kd",
"value": 1285000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407089 |
50,407,090 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1cc(N)cc(C)c1OCC(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 2400000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407090 |
50,407,091 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "C(c1ccc(cc1)-c1nnn[nH]1)n1c(nc2ccccc12)-c1cscn1"
} | {
"type": "Kd",
"value": 3000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407091 |
50,407,092 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "O=C(COc1ccc(cc1)S(=O)(=O)NC1CCCC1)N1CCOCC1"
} | {
"type": "Kd",
"value": 755000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407092 |
50,407,093 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "O=S(=O)(Nc1ccc2c(c1)oc1ccccc21)N1CCCCC1"
} | {
"type": "Kd",
"value": 3700000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407093 |
50,407,094 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "O=C(COc1ccccc1)N1CCOCC1"
} | {
"type": "Kd",
"value": 1029000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407094 |
50,407,095 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC(C)c1cc(OCC(=O)N2CCOCC2)cc(C)c1Cl"
} | {
"type": "Kd",
"value": 576000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407095 |
50,407,096 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC(C)c1ccc(SCC(=O)N2CCOCC2C(=O)OCCCc2cccnc2)cc1"
} | {
"type": "Kd",
"value": 5600,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407096 |
50,407,097 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Clc1cc(Cl)c(OCC(=O)N2CCOCC2)cc1Cl"
} | {
"type": "Kd",
"value": 450000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407097 |
50,407,098 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "O=C(CSc1cccc2cccnc12)N1CCOCC1"
} | {
"type": "Kd",
"value": 1400000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407098 |
50,407,099 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "O=C(CCc1ccccc1)N1CCOCC1"
} | {
"type": "Kd",
"value": 578000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407099 |
50,407,100 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC(C)c1ccccc1OCC(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 2500000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407100 |
50,407,101 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "CC(C)c1ccc(C)cc1OCCNC(=O)c1ccccc1OCC(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 2500000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407101 |
50,407,102 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "[O-][N+](=O)c1ccc(NS(=O)(=O)N2CCCCC2)cc1"
} | {
"type": "Kd",
"value": 167000,
"relation": "=",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407102 |
50,407,103 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1cc(C)c(OCC(=O)N2CCOCC2)c(C)c1"
} | {
"type": "Kd",
"value": 1500000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407103 |
50,407,104 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Cc1cc(Cl)ccc1OCC(=O)N1CCOCC1"
} | {
"type": "Kd",
"value": 1000000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407104 |
50,407,105 | 18,038,971 | Peptidyl-prolyl cis-trans isomerase FKBP1A | {
"smiles": "Fc1ccccc1C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1"
} | {
"type": "Kd",
"value": 1500000,
"relation": ">",
"unit": "nM"
} | Binding affinity to human FKBP12 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry | [
"main"
] | [] | none | {"Figure 3 Caption": "Figure 3. Binding data relative to 2. (A) 1D 1H aliphatic NMR spectra of 32 uM FKBP12 in the presence of different concentrations of ligand. (B) Fractional changes (R) of chemical shifts in FKBP12 as a function of ligand concentration. The experimental data were fitted to the nonlinear equation as... | {"assay_conditions": {"buffer_composition": "PBS buffer supplemented with 10% DMSO", "control_method": "correcting for the heat of dilution of the ligand", "injection_parameters": {"duration": null, "first_volume": null, "spacing": null, "subsequent_volume": "8", "total_count": "37"}, "pH": null, "reference_cell_conten... | itc | 18038971.json | 50407105 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.