PDBID stringlengths 4 4 | Resolution stringlengths 1 13 | Year int64 1.98k 2.02k | Ligand Name stringlengths 1 7 | Ligand Chain stringclasses 53
values | Ligand Residue Number stringlengths 1 9 | Binding Affinity Measurement stringclasses 4
values | Binding Affinity Sign stringclasses 6
values | Binding Affinity Value float64 0 500M | Binding Affinity Unit stringclasses 6
values | Log Binding Affinity float64 -14 2.97 ⌀ | Binding Affinity Source stringclasses 3
values | Binding Affinity Annotation stringlengths 6 72 | Protein UniProtID stringlengths 6 55 ⌀ | Protein UniProtName stringlengths 2 575 ⌀ | Ligand SMILES stringlengths 4 352 | Ligand MW float64 44 1.82k | Ligand LogP float64 -23.01 13.7 | Ligand TPSA float64 0 786 | Ligand NumRotBond int64 0 59 | Ligand NumHeavyAtoms int64 3 120 | Ligand NumHDon int64 0 30 | Ligand NumHAcc int64 0 56 | Ligand QED float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2gk1 | 3.25 | 2,006 | NGT | F | 26 | ki | = | 190 | nM | -6.721246 | BindingDB | Ki=190nM | P07686,P06865,P07686,P06865,P07686 | Beta-hexosaminidase subunit beta chain B,Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta chain A,Beta-hexosaminidase subunit alpha,Beta-hexosaminidase subunit beta | CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1 | 219.262 | -1.0408 | 82.28 | 1 | 14 | 3 | 6 | 0.524516 |
2gkl | 1.86 | 2,007 | PD2 | A | 2 | ki | = | 4.5 | uM | -5.346787 | MOAD | Ki=4.5uM | P26918 | Beta-lactamase | O=C([O-])c1ccnc(C(=O)[O-])c1 | 165.104 | -2.1914 | 93.15 | 2 | 12 | 0 | 5 | 0.495721 |
2gl0 | 2.25 | 2,006 | ADN | A | 901 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | Q8ZVF7,Q8ZVF7,Q8ZVF7 | conserved hypothetical protein,conserved hypothetical protein,conserved hypothetical protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
2gl0 | 2.25 | 2,006 | ADN | C | 903 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | Q8ZVF7,Q8ZVF7,Q8ZVF7 | conserved hypothetical protein,conserved hypothetical protein,conserved hypothetical protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
2gl0 | 2.25 | 2,006 | ADN | D | 904 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | Q8ZVF7,Q8ZVF7,Q8ZVF7 | conserved hypothetical protein,conserved hypothetical protein,conserved hypothetical protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
2gl0 | 2.25 | 2,006 | ADN | E | 905 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | Q8ZVF7,Q8ZVF7,Q8ZVF7 | conserved hypothetical protein,conserved hypothetical protein,conserved hypothetical protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
2gl0 | 2.25 | 2,006 | ADN | F | 906 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | Q8ZVF7,Q8ZVF7,Q8ZVF7 | conserved hypothetical protein,conserved hypothetical protein,conserved hypothetical protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
2gl0 | 2.25 | 2,006 | ADN | B | 902 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | Q8ZVF7,Q8ZVF7,Q8ZVF7 | conserved hypothetical protein,conserved hypothetical protein,conserved hypothetical protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 267.245 | -1.98 | 139.54 | 2 | 19 | 4 | 9 | 0.49052 |
2glp | 2.42 | 2,007 | BDE | A | 3001 | ki | = | 9.7 | uM | -5.013228 | MOAD | Ki=9.7uM | O25928,O25928,O25928 | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase | O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1 | 415.041 | 2.7817 | 94.81 | 3 | 21 | 3 | 5 | 0.531165 |
2glp | 2.42 | 2,007 | BDE | C | 3002 | ki | = | 9.7 | uM | -5.013228 | MOAD | Ki=9.7uM | O25928,O25928 | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase | O=C(NN=Cc1cc(Br)c(O)c(Br)c1O)c1cccnc1 | 415.041 | 2.7817 | 94.81 | 3 | 21 | 3 | 5 | 0.531165 |
2gm1 | 2.3 | 2,006 | 2AZ | E | 371 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | P52732 | KINESIN-RELATED MOTOR PROTEIN EG5 | Cc1ccc(C(=O)N(CCC[NH3+])[C@@H](c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1 | 505.042 | 3.73162 | 87.25 | 9 | 36 | 1 | 5 | 0.376512 |
2gm1 | 2.3 | 2,006 | 2AZ | B | 371 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | P52732 | KINESIN-RELATED MOTOR PROTEIN EG5 | Cc1ccc(C(=O)N(CCC[NH3+])[C@@H](c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1 | 505.042 | 3.73162 | 87.25 | 9 | 36 | 1 | 5 | 0.376512 |
2gm1 | 2.3 | 2,006 | 2AZ | A | 371 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | P52732,P52732 | KINESIN-RELATED MOTOR PROTEIN EG5,KINESIN-RELATED MOTOR PROTEIN EG5 | Cc1ccc(C(=O)N(CCC[NH3+])[C@@H](c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1 | 505.042 | 3.73162 | 87.25 | 9 | 36 | 1 | 5 | 0.376512 |
2gm1 | 2.3 | 2,006 | 2AZ | D | 371 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | P52732 | KINESIN-RELATED MOTOR PROTEIN EG5 | Cc1ccc(C(=O)N(CCC[NH3+])[C@@H](c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1 | 505.042 | 3.73162 | 87.25 | 9 | 36 | 1 | 5 | 0.376512 |
2gm9 | 2.3 | 2,007 | 3TH | A | 1 | ic50 | = | 41 | nM | -7.387216 | MOAD | ic50=41.0nM | P00489 | Glycogen phosphorylase, muscle form | O=C(N[C@@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)sc2[nH]1 | 345.811 | 3.176 | 73.99 | 2 | 23 | 3 | 3 | 0.667033 |
2gmk | 1.65 | 2,006 | AMP | A | 940 | ki | = | 590 | uM | -3.229148 | MOAD | Ki=590.0uM | P22069 | P-30 protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
2gmk | 1.65 | 2,006 | AMP | A | 941 | ki | = | 590 | uM | -3.229148 | MOAD | Ki=590.0uM | P22069 | P-30 protein | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
2gmv | 2.3 | 2,007 | UN8 | A | 703 | ic50 | = | 0.63 | uM | -6.200659 | MOAD | ic50=0.63uM | P35558 | Phosphoenolpyruvate carboxykinase, cytosolic | CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3)nc21 | 565.631 | 2.9989 | 136.67 | 10 | 40 | 2 | 9 | 0.267202 |
2gmx | 3.5 | 2,006 | 877 | A | 901 | ic50 | = | 77 | nM | -7.113509 | BindingDB | IC50=77nM | P45983,Q9UQF2 | Mitogen-activated protein kinase 8,C-jun-amino-terminal kinase-interacting protein 1 | CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N | 435.278 | 2.89508 | 119.49 | 7 | 27 | 2 | 7 | 0.686402 |
2gmx | 3.5 | 2,006 | 877 | B | 1001 | ic50 | = | 77 | nM | -7.113509 | BindingDB | IC50=77nM | Q9UQF2,P45983 | C-jun-amino-terminal kinase-interacting protein 1,Mitogen-activated protein kinase 8 | CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N | 435.278 | 2.89508 | 119.49 | 7 | 27 | 2 | 7 | 0.686402 |
2gnf | 2.28 | 2,006 | Y27 | A | 501 | ic50 | = | 6 | uM | -5.221849 | MOAD | ic50=6.0uM | P00517,P63248 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor alpha | C[C@@H]([NH3+])[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1 | 248.35 | 1.4569 | 69.63 | 3 | 18 | 2 | 2 | 0.849822 |
2gnh | 2.05 | 2,006 | H52 | A | 502 | ic50 | = | 149 | nM | -6.826814 | MOAD | ic50=149.0nM | P00517,P61926 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor alpha | Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12 | 320.438 | 0.88952 | 66.88 | 2 | 22 | 1 | 3 | 0.893472 |
2gnh | 2.05 | 2,006 | H52 | A | 501 | ic50 | = | 149 | nM | -6.826814 | MOAD | ic50=149.0nM | P00517,P61926 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor alpha | Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12 | 320.438 | 0.88952 | 66.88 | 2 | 22 | 1 | 3 | 0.893472 |
2gni | 2.27 | 2,006 | M77 | A | 601 | ic50 | = | 2,280 | nM | -5.642065 | MOAD | ic50=2280.0nM | P00517,P61925 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor alpha | O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1 | 292.384 | 0.1926 | 66.88 | 2 | 20 | 1 | 3 | 0.859215 |
2gnj | 2.28 | 2,006 | Y27 | A | 501 | ki | = | 6 | uM | -5.221849 | MOAD | Ki=6.0uM | P00517,Q3SX13 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor alpha | C[C@@H]([NH3+])[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1 | 248.35 | 1.4569 | 69.63 | 3 | 18 | 2 | 2 | 0.849822 |
2gnl | 2.6 | 2,006 | H52 | A | 501 | ic50 | = | 394 | nM | -6.404504 | BindingDB | IC50=394nM | P00517,P61926 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor alpha | Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12 | 320.438 | 0.88952 | 66.88 | 2 | 22 | 1 | 3 | 0.893472 |
2gpb | 2.3 | 1,992 | GLC | A | 910 | ki | = | 2 | mM | -2.69897 | MOAD | Ki=2.0mM | P00489 | GLYCOGEN PHOSPHORYLASE B | OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
2gpu | 1.7 | 2,006 | OHT | A | 459 | ic50 | = | 1,350 | nM | -5.869666 | BindingDB | IC50=1350nM,EC50=15nM | P62508 | Estrogen-related receptor gamma | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2gpv | 2.85 | 2,006 | OHT | F | 505 | ic50 | = | 1,350 | nM | -5.869666 | BindingDB | IC50=1350nM,EC50=15nM | P62508 | Estrogen-related receptor gamma | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2gpv | 2.85 | 2,006 | OHT | A | 500 | ic50 | = | 1,350 | nM | -5.869666 | BindingDB | IC50=1350nM,EC50=15nM | P62508,Q4RA23 | Estrogen-related receptor gamma,Nuclear receptor corepressor 2 | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2gpv | 2.85 | 2,006 | OHT | B | 501 | ic50 | = | 1,350 | nM | -5.869666 | BindingDB | IC50=1350nM,EC50=15nM | Q4RA23,P62508 | Nuclear receptor corepressor 2,Estrogen-related receptor gamma | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2gpv | 2.85 | 2,006 | OHT | C | 502 | ic50 | = | 1,350 | nM | -5.869666 | BindingDB | IC50=1350nM,EC50=15nM | P62508,Q4RA23 | Estrogen-related receptor gamma,Nuclear receptor corepressor 2 | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2gpv | 2.85 | 2,006 | OHT | D | 503 | ic50 | = | 1,350 | nM | -5.869666 | BindingDB | IC50=1350nM,EC50=15nM | P62508,P62508 | Estrogen-related receptor gamma,Estrogen-related receptor gamma | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2gpv | 2.85 | 2,006 | OHT | E | 504 | ic50 | = | 1,350 | nM | -5.869666 | BindingDB | IC50=1350nM,EC50=15nM | P62508,P62508 | Estrogen-related receptor gamma,Estrogen-related receptor gamma | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
2gqg | 2.4 | 2,006 | 1N1 | A | 501 | kd | = | 1.2 | nM | -8.920819 | BindingDB | IC50=3.1nM,Kd=1.2nM,EC50=0.040000nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
2gqg | 2.4 | 2,006 | 1N1 | B | 502 | kd | = | 1.2 | nM | -8.920819 | BindingDB | IC50=3.1nM,Kd=1.2nM,EC50=0.040000nM | P00519 | Proto-oncogene tyrosine-protein kinase ABL1 | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1 | 489.025 | 1.89644 | 107.71 | 7 | 33 | 4 | 8 | 0.402025 |
2gqx | 2.1 | 2,007 | 5CL | A | 1450 | kd | = | 1.71 | uM | -5.767004 | MOAD | Kd=1.71uM | P00183 | Cytochrome P450-cam | Clc1cc(Cl)c(Cl)c(Cl)c1Cl | 250.339 | 4.9536 | 0 | 0 | 11 | 0 | 0 | 0.451027 |
2gsr | 2.11 | 1,996 | GTS | B | 208 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | P80031,P80031 | CLASS PI GST GLUTATHIONE S-TRANSFERASE,CLASS PI GST GLUTATHIONE S-TRANSFERASE | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
2gsr | 2.11 | 1,996 | GTS | A | 208 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | P80031,P80031 | CLASS PI GST GLUTATHIONE S-TRANSFERASE,CLASS PI GST GLUTATHIONE S-TRANSFERASE | [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-] | 353.309 | -6.9769 | 223.3 | 10 | 23 | 3 | 9 | 0.316571 |
2gss | 1.9 | 1,997 | EAA | B | 0 | ki | = | 11.5 | uM | -4.939302 | MOAD | Ki=11.5uM | P09211,P09211 | GLUTATHIONE S-TRANSFERASE P1-1,GLUTATHIONE S-TRANSFERASE P1-1 | C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl | 302.133 | 2.271 | 66.43 | 6 | 19 | 0 | 4 | 0.597004 |
2gss | 1.9 | 1,997 | EAA | A | 0 | ki | = | 11.5 | uM | -4.939302 | MOAD | Ki=11.5uM | P09211,P09211 | GLUTATHIONE S-TRANSFERASE P1-1,GLUTATHIONE S-TRANSFERASE P1-1 | C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl | 302.133 | 2.271 | 66.43 | 6 | 19 | 0 | 4 | 0.597004 |
2gst | 1.8 | 1,993 | GPS | A | 220 | ki | = | 0.85 | uM | -6.070581 | MOAD | Ki=0.85uM | P04905,P04905 | GLUTATHIONE S-TRANSFERASE,GLUTATHIONE S-TRANSFERASE | [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1c2ccccc2-c2ccccc2[C@@H]1O)C(=O)NCC(=O)[O-])C(=O)[O-] | 500.553 | -2.3336 | 186.33 | 11 | 35 | 4 | 8 | 0.264316 |
2gst | 1.8 | 1,993 | GPS | B | 218 | ki | = | 0.85 | uM | -6.070581 | MOAD | Ki=0.85uM | P04905,P04905 | GLUTATHIONE S-TRANSFERASE,GLUTATHIONE S-TRANSFERASE | [NH3+][C@@H](CCC(=O)N[C@@H](CS[C@H]1c2ccccc2-c2ccccc2[C@@H]1O)C(=O)NCC(=O)[O-])C(=O)[O-] | 500.553 | -2.3336 | 186.33 | 11 | 35 | 4 | 8 | 0.264316 |
2gtk | 2.1 | 2,006 | 208 | A | 1001 | ic50 | = | 0.251 | uM | -6.600326 | MOAD | ic50=0.251uM | P37231 | Peroxisome proliferator-activated receptor gamma | CCO[C@@H](Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)[O-] | 437.903 | 4.00392 | 80.32 | 8 | 31 | 0 | 6 | 0.41586 |
2gtm | 1.9 | 2,006 | LID | A | 353 | ic50 | = | 542 | nM | -6.266001 | MOAD | ic50=542.0nM | P47811 | Mitogen-activated protein kinase 14 | CCn1c(Nc2ccccc2Cl)nc2cnc(Nc3c(F)cccc3F)nc21 | 400.82 | 5.265 | 67.66 | 5 | 28 | 2 | 6 | 0.477666 |
2gtn | 1.8 | 2,006 | LIE | A | 354 | ic50 | = | 4 | nM | -8.39794 | MOAD | ic50=4.0nM | P47811 | Mitogen-activated protein kinase 14 | CC(C)n1c(Nc2ccccc2F)nc2cnc(Oc3c(F)cccc3F)nc21 | 399.376 | 5.3604 | 64.86 | 5 | 29 | 1 | 6 | 0.489414 |
2gu8 | 2.2 | 2,007 | 796 | A | 1001 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | P17612 | CAMP-dependent protein kinase, alpha-catalytic subunit | CNc1nccc(-c2ccc(C(=O)N[C@H](C[NH3+])Cc3ccc(Cl)cc3Cl)s2)n1 | 437.376 | 3.1366 | 94.55 | 7 | 28 | 3 | 5 | 0.529476 |
2gv2 | 1.8 | 2,006 | ACE-LEU | B | 1-9 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NC1(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC1 | 1,206.71 | -1.1856 | 392.04 | 32 | 83 | 9 | 16 | 0.025981 |
2gv6 | 2.1 | 2,006 | 730 | A | 1 | ki | = | 0.046 | uM | -7.337242 | MOAD | Ki=0.046uM | Q9Y5Y6 | Suppressor of tumorigenicity 14 | NC(=[NH2+])NCCC1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 | 551.717 | -1.5141 | 181.73 | 10 | 39 | 6 | 3 | 0.131476 |
2gv7 | 2.2 | 2,006 | 672 | A | 245 | ki | = | 0.014 | uM | -7.853872 | MOAD | Ki=0.014uM | Q9Y5Y6 | Suppressor of tumorigenicity 14 | CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(=O)C3CCN(C(N)=[NH2+])CC3)CC2)c(C(C)C)c1 | 696.963 | -0.1326 | 193.25 | 11 | 49 | 5 | 4 | 0.159537 |
2gvj | 2.1 | 2,006 | DGB | B | 501 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 | 391.515 | 3.9337 | 62.3 | 8 | 29 | 1 | 3 | 0.547721 |
2gvj | 2.1 | 2,006 | DGB | A | 502 | ki | = | 0.3 | nM | -9.522879 | MOAD | Ki=0.3nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1 | 391.515 | 3.9337 | 62.3 | 8 | 29 | 1 | 3 | 0.547721 |
2gvv | 1.73 | 2,006 | DI9 | A | 502 | kd | = | 400 | uM | -3.39794 | MOAD | Kd=400.0uM | Q7SIG4 | Phosphotriesterase | NP(=O)(OC1CCCC1)OC1CCCC1 | 233.248 | 2.9716 | 61.55 | 4 | 15 | 1 | 3 | 0.758086 |
2gyi | 1.6 | 1,995 | HYA | A | 960 | ki | < | 100 | nM | -7 | MOAD | Ki<100.0nM | P15587,P15587 | XYLOSE ISOMERASE,XYLOSE ISOMERASE | O=C(NO)[C@H](O)[C@H](O)CO | 151.118 | -2.7941 | 110.02 | 3 | 10 | 5 | 5 | 0.220998 |
2gyi | 1.6 | 1,995 | HYA | B | 970 | ki | < | 100 | nM | -7 | MOAD | Ki<100.0nM | P15587,P15587 | XYLOSE ISOMERASE,XYLOSE ISOMERASE | O=C(NO)[C@@H](O)[C@H](O)CO | 151.118 | -2.7941 | 110.02 | 3 | 10 | 5 | 5 | 0.220998 |
2gz1 | 1.8 | 2,006 | NAP | A | 702 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | A0A0H2UPS5 | Aspartate beta-semialdehyde dehydrogenase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
2gz1 | 1.8 | 2,006 | NAP | B | 701 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | A0A0H2UPS5 | Aspartate beta-semialdehyde dehydrogenase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
2gz2 | 2.1 | 2,006 | A2P | A | 502 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | A0A0H2UPS5 | Aspartate beta-semialdehyde dehydrogenase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
2gz2 | 2.1 | 2,006 | A2P | B | 501 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | A0A0H2UPS5 | Aspartate beta-semialdehyde dehydrogenase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
2gz3 | 2.1 | 2,006 | NAP | D | 367 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | A0A0H2UPS5,A0A0H2UPS5 | Aspartate beta-semialdehyde dehydrogenase,Aspartate beta-semialdehyde dehydrogenase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
2gz3 | 2.1 | 2,006 | NAP | B | 367 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | A0A0H2UPS5,A0A0H2UPS5 | Aspartate beta-semialdehyde dehydrogenase,Aspartate beta-semialdehyde dehydrogenase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
2gz3 | 2.1 | 2,006 | NAP | A | 367 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | A0A0H2UPS5 | Aspartate beta-semialdehyde dehydrogenase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
2gz3 | 2.1 | 2,006 | NAP | C | 367 | kd | = | 6 | uM | -5.221849 | MOAD | Kd=6.0uM | A0A0H2UPS5 | Aspartate beta-semialdehyde dehydrogenase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
2gz7 | 1.856 | 2,006 | D3F | A | 307 | ic50 | = | 0.3 | uM | -6.522879 | MOAD | ic50=0.3uM | P0C6X7 | Replicase polyprotein 1ab | Cc1cc(S(=O)(=O)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)cc1Cl | 459.185 | 4.96982 | 120.42 | 4 | 28 | 0 | 6 | 0.470398 |
2gz8 | 1.97 | 2,006 | F3F | A | 307 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P0C6X7 | Replicase polyprotein 1ab | O=C(Sc1nnc(C(F)(F)F)[nH]1)c1ccc(C#Cc2ccccc2)o1 | 363.32 | 3.7488 | 71.78 | 2 | 25 | 1 | 5 | 0.554605 |
2gzl | 2.5 | 2,006 | 2AA | A | 901 | kd | = | 15 | uM | -4.823909 | MOAD | Kd=15.0uM | P62617 | 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase | CN(C)c1cccc2c(S(=O)(=O)NCCO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)cccc12 | 677.522 | -1.371 | 267.96 | 13 | 44 | 4 | 17 | 0.120002 |
2h02 | 2.3 | 2,006 | 2UN | A | 402 | ic50 | = | 0.32 | uM | -6.49485 | MOAD | ic50=0.32uM | P23467 | Protein tyrosine phosphatase, receptor type, B, | COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OC | 406.436 | 1.6763 | 121.83 | 8 | 28 | 1 | 7 | 0.401938 |
2h02 | 2.3 | 2,006 | 2UN | B | 401 | ic50 | = | 0.32 | uM | -6.49485 | MOAD | ic50=0.32uM | P23467 | Protein tyrosine phosphatase, receptor type, B, | COC(=O)C(Cc1ccccc1)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OC | 406.436 | 1.6763 | 121.83 | 8 | 28 | 1 | 7 | 0.401938 |
2h03 | 1.65 | 2,006 | 3UN | A | 401 | ic50 | = | 0.09 | uM | -7.045757 | MOAD | ic50=0.09uM | P23467 | Protein tyrosine phosphatase, receptor type, B, | CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(=O)(=O)[O-])cc1)C(=O)OCC | 487.551 | 2.1286 | 160.16 | 11 | 33 | 2 | 9 | 0.206126 |
2h04 | 2.3 | 2,006 | 4UN | A | 401 | ic50 | = | 0.07 | uM | -7.154902 | MOAD | ic50=0.07uM | P23467 | Protein tyrosine phosphatase, receptor type, B, | Cc1nc(C(Cc2ccccc2)(Cc2ccc(NS(=O)(=O)[O-])cc2)c2noc(C)n2)no1 | 454.488 | 2.71304 | 147.07 | 8 | 32 | 1 | 9 | 0.396746 |
2h12 | 1.85 | 2,006 | OAA | A | 5007 | kd | = | 21.1 | uM | -4.675718 | MOAD | Kd=21.1uM | P20901,P20901 | Citrate synthase,Citrate synthase | O=C([O-])CC(=O)C(=O)[O-] | 130.055 | -3.5546 | 97.33 | 3 | 9 | 0 | 5 | 0.29067 |
2h12 | 1.85 | 2,006 | OAA | C | 5009 | kd | = | 21.1 | uM | -4.675718 | MOAD | Kd=21.1uM | P20901,P20901 | Citrate synthase,Citrate synthase | O=C([O-])CC(=O)C(=O)[O-] | 130.055 | -3.5546 | 97.33 | 3 | 9 | 0 | 5 | 0.29067 |
2h12 | 1.85 | 2,006 | OAA | D | 5010 | kd | = | 21.1 | uM | -4.675718 | MOAD | Kd=21.1uM | P20901,P20901 | Citrate synthase,Citrate synthase | O=C([O-])CC(=O)C(=O)[O-] | 130.055 | -3.5546 | 97.33 | 3 | 9 | 0 | 5 | 0.29067 |
2h12 | 1.85 | 2,006 | OAA | E | 5011 | kd | = | 21.1 | uM | -4.675718 | MOAD | Kd=21.1uM | P20901,P20901 | Citrate synthase,Citrate synthase | O=C([O-])CC(=O)C(=O)[O-] | 130.055 | -3.5546 | 97.33 | 3 | 9 | 0 | 5 | 0.29067 |
2h12 | 1.85 | 2,006 | OAA | F | 5012 | kd | = | 21.1 | uM | -4.675718 | MOAD | Kd=21.1uM | P20901,P20901 | Citrate synthase,Citrate synthase | O=C([O-])CC(=O)C(=O)[O-] | 130.055 | -3.5546 | 97.33 | 3 | 9 | 0 | 5 | 0.29067 |
2h12 | 1.85 | 2,006 | OAA | B | 5008 | kd | = | 21.1 | uM | -4.675718 | MOAD | Kd=21.1uM | P20901,P20901 | Citrate synthase,Citrate synthase | O=C([O-])CC(=O)C(=O)[O-] | 130.055 | -3.5546 | 97.33 | 3 | 9 | 0 | 5 | 0.29067 |
2h15 | 1.9 | 2,007 | B19 | A | 300 | ki | = | 2,135 | nM | -5.670602 | MOAD | Ki=2135.0nM | P00918 | Carbonic anhydrase 2 | CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1 | 338.382 | -0.8224 | 118.34 | 3 | 22 | 2 | 7 | 0.689784 |
2h1h | 2.4 | 2,007 | AFH | A | 400 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | P24173 | Lipopolysaccharide heptosyltransferase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]2F)[C@@H](O)[C@H]1O | 619.345 | -4.8477 | 317.41 | 10 | 40 | 7 | 20 | 0.12258 |
2h1h | 2.4 | 2,007 | AFH | B | 400 | ic50 | = | 30 | uM | -4.522879 | MOAD | ic50=30.0uM | P24173 | Lipopolysaccharide heptosyltransferase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]2F)[C@@H](O)[C@H]1O | 619.345 | -4.8477 | 317.41 | 10 | 40 | 7 | 20 | 0.12258 |
2h21 | 2.45 | 2,006 | SAM | C | 803 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | Q43088 | Ribulose-1,5 bisphosphate carboxylase/oxygenase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
2h21 | 2.45 | 2,006 | SAM | B | 802 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | Q43088 | Ribulose-1,5 bisphosphate carboxylase/oxygenase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
2h21 | 2.45 | 2,006 | SAM | A | 801 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | Q43088 | Ribulose-1,5 bisphosphate carboxylase/oxygenase | C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 399.453 | -3.9737 | 187.08 | 7 | 27 | 4 | 10 | 0.336655 |
2h23 | 2.45 | 2,006 | SAH | A | 800 | kd | = | 21.2 | uM | -4.673664 | MOAD | Kd=21.2uM | Q43088 | Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
2h23 | 2.45 | 2,006 | SAH | B | 801 | kd | = | 21.2 | uM | -4.673664 | MOAD | Kd=21.2uM | Q43088 | Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
2h23 | 2.45 | 2,006 | SAH | C | 802 | kd | = | 21.2 | uM | -4.673664 | MOAD | Kd=21.2uM | Q43088 | Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
2h2j | 2.45 | 2,006 | SFG | B | 801 | kd | = | 4.2 | uM | -5.376751 | MOAD | Kd=4.2uM | Q43088 | Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 382.401 | -4.8311 | 214.72 | 7 | 27 | 5 | 10 | 0.30973 |
2h2j | 2.45 | 2,006 | SFG | A | 800 | kd | = | 4.2 | uM | -5.376751 | MOAD | Kd=4.2uM | Q43088 | Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 382.401 | -4.8311 | 214.72 | 7 | 27 | 5 | 10 | 0.30973 |
2h2j | 2.45 | 2,006 | SFG | C | 802 | kd | = | 4.2 | uM | -5.376751 | MOAD | Kd=4.2uM | Q43088 | Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 382.401 | -4.8311 | 214.72 | 7 | 27 | 5 | 10 | 0.30973 |
2h3e | 2.3 | 2,006 | 6PR | C | 332 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P0A786 | Aspartate carbamoyltransferase catalytic chain | NC(=O)[C@H](CC(=O)[O-])NC(=O)CP(=O)([O-])[O-] | 251.111 | -4.9898 | 175.51 | 6 | 16 | 2 | 7 | 0.443613 |
2h3e | 2.3 | 2,006 | 6PR | A | 331 | kd | = | 2 | uM | -5.69897 | MOAD | Kd=2.0uM | P0A786 | Aspartate carbamoyltransferase catalytic chain | NC(=O)[C@H](CC(=O)[O-])NC(=O)CP(=O)([O-])[O-] | 251.111 | -4.9898 | 175.51 | 6 | 16 | 2 | 7 | 0.443613 |
2h42 | 2.3 | 2,006 | VIA | A | 901 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12 | 475.595 | 0.1938 | 114.62 | 7 | 33 | 2 | 7 | 0.504419 |
2h42 | 2.3 | 2,006 | VIA | B | 902 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | O76074,O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase,cGMP-specific 3',5'-cyclic phosphodiesterase | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12 | 475.595 | 0.1938 | 114.62 | 7 | 33 | 2 | 7 | 0.504419 |
2h42 | 2.3 | 2,006 | VIA | C | 903 | ic50 | = | 2.4 | nM | -8.619789 | MOAD | ic50=2.4nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[NH+](C)CC4)ccc3OCC)nc12 | 475.595 | 0.1938 | 114.62 | 7 | 33 | 2 | 7 | 0.504419 |
2h44 | 1.8 | 2,006 | 7CA | A | 301 | ic50 | = | 1.7 | uM | -5.769551 | MOAD | ic50=1.7uM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 | 514.527 | 2.5948 | 159.05 | 6 | 37 | 5 | 10 | 0.309539 |
2h4g | 2.5 | 2,006 | 694 | A | 300 | ki | = | 0.3 | uM | -6.522879 | MOAD | Ki=0.3uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])COc1c(C(=O)[O-])sc(-c2ccc(O)cc2)c1Br | 371.164 | 0.3754 | 109.72 | 5 | 21 | 1 | 7 | 0.81371 |
2h4k | 2.3 | 2,006 | 509 | A | 300 | ki | = | 3.2 | uM | -5.49485 | MOAD | Ki=3.2uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C([O-])COc1c(C(=O)[O-])sc(-c2ccccc2)c1Br | 355.165 | 0.6698 | 89.49 | 5 | 20 | 0 | 6 | 0.786564 |
2h4n | 1.9 | 1,997 | AZM | A | 264 | kd | = | 0.002 | nM | -11.69897 | MOAD | Kd=0.002nM | P00918 | CARBONIC ANHYDRASE II | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
2h55 | 2.0 | 2,006 | DZ8 | A | 1001 | ec50 | = | 50.4 | nM | -7.297569 | BindingDB | EC50=50.4nM | P07900 | Heat shock protein HSP 90-alpha 4 | CC(C)[NH2+]CCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21 | 513.335 | 1.8336 | 104.69 | 7 | 29 | 2 | 7 | 0.28403 |
2h6b | 2.2 | 2,006 | 3C4 | A | 302 | kd | = | 4.1 | uM | -5.387216 | MOAD | Kd=4.1uM | Q8RPJ2,Q8RPJ2 | ChloroPhenol Reduction gene K,ChloroPhenol Reduction gene K | O=C([O-])Cc1ccc(O)c(Cl)c1 | 185.586 | 0.338 | 60.36 | 2 | 12 | 1 | 3 | 0.722906 |
2h6b | 2.2 | 2,006 | 3C4 | B | 301 | kd | = | 4.1 | uM | -5.387216 | MOAD | Kd=4.1uM | Q8RPJ2,Q8RPJ2 | ChloroPhenol Reduction gene K,ChloroPhenol Reduction gene K | O=C([O-])Cc1ccc(O)c(Cl)c1 | 185.586 | 0.338 | 60.36 | 2 | 12 | 1 | 3 | 0.722906 |
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