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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5mem | 1.78 | 2,017 | 7LS | A | 902 | ki | = | 71 | nM | -7.148742 | MOAD | Ki=71.0nM | P00489 | Glycogen phosphorylase, muscle form | O=c1c2ccccc2[nH]c2ccc(Nc3ccn([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(=O)n3)cc12 | 466.45 | -0.046 | 169.93 | 4 | 34 | 6 | 10 | 0.225822 |
5mes | 2.24 | 2,017 | 7LT | A | 401 | kd | = | 0.34 | uM | -6.468521 | MOAD | Kd=0.34uM | null | null | CN1CCC[NH2+][C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(CCc4ccccc4)c3)CC1=O)C2=O | 783.821 | 5.0871 | 115.43 | 7 | 55 | 3 | 4 | 0.242634 |
5mf6 | 1.87 | 2,016 | 7M2 | A | 410 | kd | = | 38 | uM | -4.420216 | MOAD | Kd=38.0uM | Q8N6T7,Q8N6T7 | NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6 | c1cncc([C@H]2Nc3ccccc3-n3cccc32)c1 | 247.301 | 3.3872 | 29.85 | 1 | 19 | 1 | 3 | 0.714016 |
5mf6 | 1.87 | 2,016 | 7M2 | B | 408 | kd | = | 38 | uM | -4.420216 | MOAD | Kd=38.0uM | Q8N6T7,Q8N6T7 | NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6 | c1cncc([C@H]2Nc3ccccc3-n3cccc32)c1 | 247.301 | 3.3872 | 29.85 | 1 | 19 | 1 | 3 | 0.714016 |
5mfq | 1.9 | 2,017 | KAI | A | 903 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | Glutamate receptor ionotropic, kainate 1,Glutamate receptor ionotropic, kainate 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
5mfq | 1.9 | 2,017 | KAI | B | 901 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | Glutamate receptor ionotropic, kainate 1,Glutamate receptor ionotropic, kainate 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
5mfr | 1.4 | 2,017 | 7MK | A | 1002 | ki | = | 50,000 | nM | -4.30103 | MOAD | Ki=50000.0nM | P04825 | Aminopeptidase N | [NH3+][C@H]1CCc2ccccc2CC1(O)O | 194.254 | -0.5333 | 68.1 | 0 | 14 | 3 | 2 | 0.3836 |
5mfs | 1.57 | 2,017 | 7ML | A | 1002 | ki | = | 330 | nM | -6.481486 | MOAD | Ki=330.0nM | P04825 | Aminopeptidase N | [NH3+][C@H]1CCc2cccc(-c3ccccc3)c2CC1(O)O | 270.352 | 1.1337 | 68.1 | 1 | 20 | 3 | 2 | 0.537006 |
5mft | 1.59 | 2,017 | 7MF | A | 1002 | ki | = | 34 | nM | -7.468521 | MOAD | Ki=34.0nM | P04825 | Aminopeptidase N | [NH3+][C@H]1CCc2c(Br)ccc(-c3ccccc3)c2CC1(O)O | 349.248 | 1.8962 | 68.1 | 1 | 21 | 3 | 2 | 0.543763 |
5mfv | 2.181 | 2,017 | KAI | A | 903 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | Glutamate receptor ionotropic, kainate 1,Glutamate receptor ionotropic, kainate 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
5mfv | 2.181 | 2,017 | KAI | B | 901 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | Glutamate receptor ionotropic, kainate 1,Glutamate receptor ionotropic, kainate 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
5mfw | 2.1 | 2,017 | KAI | A | 903 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | Glutamate receptor ionotropic, kainate 1,Glutamate receptor ionotropic, kainate 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
5mfw | 2.1 | 2,017 | KAI | B | 902 | ki | = | 75.9 | nM | -7.119758 | BindingDB | IC50=77nM,Ki=75.9nM,EC50=37000nM | P22756 | Glutamate receptor ionotropic, kainate 1,Glutamate receptor ionotropic, kainate 1 | C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-] | 212.225 | -3.3696 | 96.87 | 4 | 15 | 1 | 4 | 0.49181 |
5mg2 | 1.75 | 2,017 | 7M8 | A | 1704 | kd | = | 17 | nM | -7.769551 | MOAD | Kd=17.0nM | P21675 | Transcription initiation factor TFIID subunit 1 | Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C | 429.476 | 3.06412 | 84.54 | 4 | 32 | 1 | 6 | 0.505544 |
5mge | 1.95 | 2,017 | 7MX | A | 2001 | kd | = | 87 | uM | -4.060481 | MOAD | Kd=87.0uM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CCOC(=O)c1cn(C)c(=O)cc1Cl | 215.636 | 1.2154 | 48.3 | 2 | 14 | 0 | 4 | 0.697265 |
5mgf | 1.9 | 2,017 | 7MW | A | 2001 | kd | = | 54 | uM | -4.267606 | MOAD | Kd=54.0uM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CCC(=O)c1c[nH]c(C(=O)OC)c1 | 181.191 | 1.394 | 59.16 | 3 | 13 | 1 | 3 | 0.565908 |
5mgg | 2.1 | 2,017 | 7MU | A | 2001 | kd | >= | 500,000 | nM | -3.30103 | BindingDB | Kd=>500000nM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CNC(=O)c1cc(Cl)ccn1 | 170.599 | 1.0946 | 41.99 | 1 | 11 | 1 | 2 | 0.685903 |
5mgj | 2.1 | 2,017 | 7MX | A | 1901 | kd | = | 51 | uM | -4.29243 | MOAD | Kd=51.0uM | Q9UIF9 | Bromodomain adjacent to zinc finger domain protein 2A | CCOC(=O)c1cn(C)c(=O)cc1Cl | 215.636 | 1.2154 | 48.3 | 2 | 14 | 0 | 4 | 0.697265 |
5mgk | 2.301 | 2,017 | 7MW | A | 1901 | kd | = | 100 | uM | -4 | MOAD | Kd=100.0uM | Q9UIF9 | Bromodomain adjacent to zinc finger domain protein 2A | CCC(=O)c1c[nH]c(C(=O)OC)c1 | 181.191 | 1.394 | 59.16 | 3 | 13 | 1 | 3 | 0.565908 |
5mgl | 2.651 | 2,017 | 7MU | A | 1901 | kd | >= | 500,000 | nM | -3.30103 | BindingDB | Kd=>500000nM | Q9UIF9 | Bromodomain adjacent to zinc finger domain protein 2A | CNC(=O)c1cc(Cl)ccn1 | 170.599 | 1.0946 | 41.99 | 1 | 11 | 1 | 2 | 0.685903 |
5mgm | 2.8 | 2,017 | 7MZ | A | 1901 | kd | >= | 500,000 | nM | -3.30103 | BindingDB | Kd=>500000nM | Q9UIF9 | Bromodomain adjacent to zinc finger domain protein 2A | CC(=O)c1cccc(Oc2ncccn2)c1 | 214.224 | 2.4715 | 52.08 | 3 | 16 | 0 | 4 | 0.736292 |
5mhp | 2.43 | 2,017 | 7NB | A | 920 | ki | = | 15 | nM | -7.823909 | MOAD | Ki=15.0nM | Q13822 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 | CCc1nc2c(C)cc(N3CC[NH+](CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1 | 589.721 | 2.0153 | 105.44 | 7 | 42 | 2 | 9 | 0.339957 |
5mhq | 1.3 | 2,017 | 8QT | A | 301 | ic50 | = | 30 | nM | -7.522879 | BindingDB | IC50=30nM | P24941 | Cyclin-dependent kinase 2 | CC[C@H](Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1)[C@@H](C)O | 369.473 | 2.9856 | 100.78 | 8 | 27 | 3 | 8 | 0.560974 |
5mih | 1.8 | 2,017 | 7NU | A | 201 | ic50 | = | 64 | uM | -4.19382 | MOAD | ic50=64.0uM | Q05097 | PA-I galactophilic lectin | O[C@H]1[C@@H](O)[C@@H]([C@H]2CO2)O[C@@H](Oc2ccccc2)[C@@H]1O | 268.265 | -0.7282 | 91.68 | 3 | 19 | 3 | 6 | 0.626151 |
5mih | 1.8 | 2,017 | 7NU | B | 201 | ic50 | = | 64 | uM | -4.19382 | MOAD | ic50=64.0uM | Q05097 | PA-I galactophilic lectin | O[C@H]1[C@@H](O)[C@@H]([C@H]2CO2)O[C@@H](Oc2ccccc2)[C@@H]1O | 268.265 | -0.7282 | 91.68 | 3 | 19 | 3 | 6 | 0.626151 |
5mih | 1.8 | 2,017 | 7NU | C | 201 | ic50 | = | 64 | uM | -4.19382 | MOAD | ic50=64.0uM | Q05097 | PA-I galactophilic lectin | O[C@H]1[C@@H](O)[C@@H]([C@H]2CO2)O[C@@H](Oc2ccccc2)[C@@H]1O | 268.265 | -0.7282 | 91.68 | 3 | 19 | 3 | 6 | 0.626151 |
5mih | 1.8 | 2,017 | 7NU | D | 201 | ic50 | = | 64 | uM | -4.19382 | MOAD | ic50=64.0uM | Q05097 | PA-I galactophilic lectin | O[C@H]1[C@@H](O)[C@@H]([C@H]2CO2)O[C@@H](Oc2ccccc2)[C@@H]1O | 268.265 | -0.7282 | 91.68 | 3 | 19 | 3 | 6 | 0.626151 |
5mim | 1.9 | 2,017 | 1N | A | 609 | ki | = | 0.046 | uM | -7.337242 | MOAD | Ki=0.046uM | P09958 | Furin | NC(=[NH2+])Nc1ccc(N[C@H]2C[C@@H](NC(N)=[NH2+])[C@H](Oc3ccc(NC(N)=[NH2+])cc3)C[C@@H]2Oc2ccc(NC(N)=[NH2+])cc2)cc1 | 591.725 | -5.3548 | 285.05 | 10 | 43 | 13 | 3 | 0.078 |
5mim | 1.9 | 2,017 | 1N | A | 610 | ki | = | 0.046 | uM | -7.337242 | MOAD | Ki=0.046uM | P09958 | Furin | NC(=[NH2+])Nc1ccc(N[C@H]2C[C@@H](NC(N)=[NH2+])[C@H](Oc3ccc(NC(N)=[NH2+])cc3)C[C@@H]2Oc2ccc(NC(N)=[NH2+])cc2)cc1 | 591.725 | -5.3548 | 285.05 | 10 | 43 | 13 | 3 | 0.078 |
5mj6 | 2.53 | 2,017 | 7O2 | A | 1137 | ki | = | 18 | nM | -7.744727 | BindingDB | IC50=32nM,Ki=18nM | Q9UIQ6 | Leucyl-cystinyl aminopeptidase | NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)C[P@](=O)([O-])[C@@H]([NH3+])CCc1ccccc1 | 597.696 | 3.8768 | 139.96 | 15 | 43 | 3 | 4 | 0.179022 |
5mj6 | 2.53 | 2,017 | 7O2 | B | 1127 | ki | = | 18 | nM | -7.744727 | BindingDB | IC50=32nM,Ki=18nM | Q9UIQ6 | Leucyl-cystinyl aminopeptidase | NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)C[P@](=O)([O-])[C@@H]([NH3+])CCc1ccccc1 | 597.696 | 3.8768 | 139.96 | 15 | 43 | 3 | 4 | 0.179022 |
5mja | 2.14 | 2,017 | 7O3 | A | 901 | ic50 | = | 220 | nM | -6.657577 | MOAD | ic50=220.0nM | P54762 | Ephrin type-B receptor 1 | O=C(CCl)Nc1ccc2c(Nc3cc(O)ccc3Cl)ncnc2c1 | 363.204 | 3.9097 | 87.14 | 4 | 24 | 3 | 5 | 0.612074 |
5mja | 2.14 | 2,017 | 7O3 | B | 901 | ic50 | = | 220 | nM | -6.657577 | MOAD | ic50=220.0nM | P54762 | Ephrin type-B receptor 1 | O=C(CCl)Nc1ccc2c(Nc3cc(O)ccc3Cl)ncnc2c1 | 363.204 | 3.9097 | 87.14 | 4 | 24 | 3 | 5 | 0.612074 |
5mjn | 1.17 | 2,017 | 7O8 | A | 302 | ki | = | 2.9 | nM | -8.537602 | MOAD | Ki=2.9nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(SCc2ccc(Cl)cc2)s1 | 319.86 | 3.3412 | 60.16 | 4 | 18 | 1 | 4 | 0.879161 |
5mjt | 1.4 | 2,017 | 23U | H | 301 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C(c1ccccc1)c1ccccc1 | 463.001 | 3.3898 | 77.05 | 7 | 33 | 2 | 2 | 0.564248 |
5mkr | 1.87 | 2,017 | TI8 | A | 401 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | P0DMV8 | Heat shock 70 kDa protein 1A | C=CC(=O)OCCC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)cc3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | 488.932 | 1.8026 | 157.64 | 9 | 34 | 4 | 11 | 0.19863 |
5mkx | 1.68 | 2,017 | 82I | A | 901 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q92831,Q92831 | Histone acetyltransferase KAT2B,Histone acetyltransferase KAT2B | CNc1cnn(C)c(=O)c1Cl | 173.603 | 0.4754 | 46.92 | 1 | 11 | 1 | 4 | 0.672041 |
5mkx | 1.68 | 2,017 | 82I | B | 901 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | Q92831 | Histone acetyltransferase KAT2B | CNc1cnn(C)c(=O)c1Cl | 173.603 | 0.4754 | 46.92 | 1 | 11 | 1 | 4 | 0.672041 |
5mky | 1.67 | 2,017 | I0D | A | 202 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | Q9H8M2 | Bromodomain-containing protein 9 | Cn1ncc(Nc2cccc3c2CC[N@H+](C)C3)c(Cl)c1=O | 305.789 | 0.7481 | 51.36 | 2 | 21 | 2 | 4 | 0.860705 |
5mky | 1.67 | 2,017 | I0D | A | 201 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | Q9H8M2 | Bromodomain-containing protein 9 | Cn1ncc(Nc2cccc3c2CC[N@H+](C)C3)c(Cl)c1=O | 305.789 | 0.7481 | 51.36 | 2 | 21 | 2 | 4 | 0.860705 |
5mkz | 1.62 | 2,017 | RNK | A | 201 | ic50 | = | 20 | uM | -4.69897 | MOAD | ic50=20.0uM | O60885 | Bromodomain-containing protein 4 | Cc1ccsc1CNc1cnn(C)c(=O)c1Cl | 269.757 | 2.41572 | 46.92 | 3 | 17 | 1 | 5 | 0.930869 |
5ml2 | 1.6 | 2,017 | NH6 | B | 201 | kd | = | 13 | nM | -7.886057 | MOAD | Kd=13.0nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1 | 519.088 | 4.952 | 83.55 | 9 | 34 | 1 | 4 | 0.434058 |
5ml3 | 1.4 | 2,017 | DL3 | B | 201 | kd | = | 203 | pM | -9.692504 | MOAD | Kd=203.0pM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | CNc1nccc(CN(CC2CC[NH2+]CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 | 648.275 | 3.4695 | 129.18 | 12 | 43 | 2 | 7 | 0.308031 |
5ml4 | 2.4 | 2,017 | RRQ | B | 201 | kd | < | 2 | nM | -8.69897 | MOAD | Kd<2.0nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | CNc1cc(CN(CC2CC[NH2+]CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)[O-] | 689.3 | 3.043 | 143.53 | 13 | 46 | 2 | 7 | 0.281083 |
5ml5 | 1.9 | 2,017 | 1VI | A | 404 | ic50 | = | 10 | nM | -8 | MOAD | ic50=10.0nM | Q16539 | Mitogen-activated protein kinase 14 | COc1ccc(OC)c(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1 | 492.576 | 5.5882 | 89.13 | 9 | 35 | 2 | 6 | 0.296289 |
5ml6 | 1.87 | 2,017 | 9GD | B | 201 | kd | = | 358 | pM | -9.446117 | MOAD | Kd=358.0pM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | Nc1cc(CN(CC2CC[NH2+]CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)[O-] | 675.273 | 2.5835 | 157.52 | 12 | 45 | 2 | 7 | 0.279678 |
5ml8 | 2.6 | 2,017 | V98 | B | 201 | kd | = | 16 | nM | -7.79588 | BindingDB | Kd=16nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)N(Cc1ccccc1)CC1CC[NH2+]CC1 | 617.257 | 4.6378 | 91.37 | 11 | 41 | 1 | 4 | 0.339886 |
5mli | 1.63 | 2,017 | 82I | A | 201 | ic50 | = | 130 | uM | -3.886057 | MOAD | ic50=130.0uM | O60885 | Bromodomain-containing protein 4 | CNc1cnn(C)c(=O)c1Cl | 173.603 | 0.4754 | 46.92 | 1 | 11 | 1 | 4 | 0.672041 |
5mlj | 1.8 | 2,017 | 9ST | A | 902 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | Q92830 | Histone acetyltransferase KAT2A | Cn1ncc(N[C@@H]2C[C@H](c3ccccc3)C[N@H+](C)C2)c(Br)c1=O | 378.294 | 1.0255 | 51.36 | 3 | 23 | 2 | 4 | 0.839048 |
5mlj | 1.8 | 2,017 | 9ST | B | 902 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | Q92830 | Histone acetyltransferase KAT2A | Cn1ncc(N[C@@H]2C[C@H](c3ccccc3)C[N@H+](C)C2)c(Br)c1=O | 378.294 | 1.0255 | 51.36 | 3 | 23 | 2 | 4 | 0.839048 |
5mls | 1.62 | 2,017 | 22U | H | 301 | ki | = | 250 | nM | -6.60206 | BindingDB | Ki=250nM | P00734,P00734 | Thrombin heavy chain,Thrombin light chain | [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 | 386.903 | 1.8004 | 77.05 | 6 | 27 | 2 | 2 | 0.793713 |
5mm4 | NMR | 2,018 | TA1 | B | 501 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
5mm7 | NMR | 2,018 | TA1 | B | 501 | ec50 | = | 520 | nM | -6.283997 | BindingDB | EC50=520nM | P02554 | Tubulin beta chain | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | 853.918 | 3.7357 | 221.29 | 10 | 62 | 4 | 14 | 0.129786 |
5mme | 1.35 | 2,017 | 8Q6 | A | 1201 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | CCOc1ccc(C(C)=O)cc1Nc1cc(C(=O)OC)cc(C(=O)OC)c1 | 371.389 | 3.6047 | 90.93 | 7 | 27 | 1 | 7 | 0.587151 |
5mme | 1.35 | 2,017 | 8Q6 | B | 1201 | kd | = | 1.4 | uM | -5.853872 | MOAD | Kd=1.4uM | Q92793 | CREB-binding protein | CCOc1ccc(C(C)=O)cc1Nc1cc(C(=O)OC)cc(C(=O)OC)c1 | 371.389 | 3.6047 | 90.93 | 7 | 27 | 1 | 7 | 0.587151 |
5mmg | 1.23 | 2,017 | UT0 | A | 1201 | kd | = | 0.97 | uM | -6.013228 | MOAD | Kd=0.97uM | Q92793 | CREB-binding protein | CCOc1ccc(C(C)=O)cc1Nc1ccc2ccn(S(C)(=O)=O)c2c1 | 372.446 | 3.7939 | 77.4 | 6 | 26 | 1 | 6 | 0.666208 |
5mmn | 1.9 | 2,017 | O54 | A | 301 | ic50 | = | 0.125 | uM | -6.90309 | MOAD | ic50=0.125uM | P0AES7 | DNA gyrase subunit B | CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(C)c2cn1 | 320.396 | 4.05504 | 66.91 | 3 | 24 | 2 | 3 | 0.764657 |
5mmp | 2.05 | 2,017 | G3Z | A | 301 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | P0AES7 | DNA gyrase subunit B | CCNC(=O)Nc1cc2c(-c3ccncc3)ccc(Nc3cccnc3)c2cn1 | 384.443 | 4.5768 | 91.83 | 5 | 29 | 3 | 5 | 0.46849 |
5mn1 | 0.79 | 2,017 | 2AP | A | 306 | kd | = | 3.3 | mM | -2.481486 | MOAD | Kd=3.3mM | P00760 | Cationic trypsin | Nc1ccccn1 | 94.117 | 0.6638 | 38.91 | 0 | 7 | 1 | 2 | 0.512651 |
5mnb | 0.939 | 2,017 | 2AP | A | 304 | kd | = | 3.3 | mM | -2.481486 | MOAD | Kd=3.3mM | P00760 | Cationic trypsin | Nc1ccccn1 | 94.117 | 0.6638 | 38.91 | 0 | 7 | 1 | 2 | 0.512651 |
5mnn | 0.859 | 2,018 | MRZ | A | 302 | ki | = | 360 | nM | -6.443697 | BindingDB | Ki=360nM | P00760 | Cationic trypsin | NC(=[NH2+])N1CCCCC1 | 128.199 | -1.4539 | 54.85 | 0 | 9 | 2 | 0 | 0.309497 |
5mno | 0.96 | 2,018 | MRZ | A | 304 | kd | = | 143 | uM | -3.844664 | MOAD | Kd=143.0uM | P00760 | Cationic trypsin | NC(=[NH2+])N1CCCCC1 | 128.199 | -1.4539 | 54.85 | 0 | 9 | 2 | 0 | 0.309497 |
5mnp | 1.01 | 2,018 | MRZ | A | 305 | ki | = | 360 | nM | -6.443697 | BindingDB | Ki=360nM | P00760 | Cationic trypsin | NC(=[NH2+])N1CCCCC1 | 128.199 | -1.4539 | 54.85 | 0 | 9 | 2 | 0 | 0.309497 |
5mnq | 1.337 | 2,018 | J3I | A | 307 | kd | = | 3.6 | uM | -5.443697 | MOAD | Kd=3.6uM | P00760 | Cationic trypsin | NC(=[NH2+])N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])Cc2ccccc2)CC1 | 402.543 | -2.2674 | 131.9 | 6 | 29 | 4 | 2 | 0.315578 |
5mo4 | 2.17 | 2,017 | NIL | A | 601 | kd | = | 10 | nM | -8 | BindingDB | Kd=10nM,IC50=20nM,Ki=1nM | P00519 | Tyrosine-protein kinase ABL1 | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1 | 529.526 | 6.35584 | 97.62 | 6 | 39 | 2 | 7 | 0.26586 |
5mo6 | 1.825 | 2,017 | KXZ | A | 401 | kd | = | 250,000 | nM | -3.60206 | BindingDB | Kd=250000nM | P68400 | Casein kinase II subunit alpha | O=C([O-])CC(=O)NCCC[NH2+]Cc1ccc(-c2ccccc2)c(Cl)c1 | 360.841 | 0.7167 | 85.84 | 9 | 25 | 2 | 3 | 0.510019 |
5mo8 | 1.82 | 2,017 | C98 | A | 404 | kd | = | 1.64 | uM | -5.785156 | MOAD | Kd=1.64uM | P68400 | Casein kinase II subunit alpha | O=C(CC(=O)Nc1cccc(C(=O)[O-])c1)NCCC[NH2+]Cc1ccc(-c2ccccc2)c(Cl)c1 | 479.964 | 1.969 | 114.94 | 11 | 34 | 3 | 4 | 0.287864 |
5mo8 | 1.82 | 2,017 | C98 | B | 401 | kd | = | 1.64 | uM | -5.785156 | MOAD | Kd=1.64uM | P68400 | Casein kinase II subunit alpha | O=C(CC(=O)Nc1cccc(C(=O)[O-])c1)NCCC[NH2+]Cc1ccc(-c2ccccc2)c(Cl)c1 | 479.964 | 1.969 | 114.94 | 11 | 34 | 3 | 4 | 0.287864 |
5mob | 1.669 | 2,017 | A8S | A | 301 | kd | = | 90 | uM | -4.045757 | MOAD | Kd=90.0uM | K4CN56 | SlPYL1_ABA | CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)[O-] | 263.313 | 0.9152 | 77.43 | 3 | 19 | 1 | 4 | 0.606326 |
5mod | 2.08 | 2,017 | 86L | A | 404 | kd | = | 300 | uM | -3.522879 | MOAD | Kd=300.0uM | P68400 | Casein kinase II subunit alpha | CC(C)Oc1ccc(C[NH3+])cc1Cl | 200.689 | 1.8691 | 36.87 | 3 | 13 | 1 | 1 | 0.794929 |
5moe | 1.89 | 2,017 | OQC | A | 411 | kd | = | 520 | uM | -3.283997 | MOAD | Kd=520.0uM | P68400 | Casein kinase II subunit alpha | [NH3+]Cc1ccc(-c2ccoc2)c(Cl)c1 | 208.668 | 2.3419 | 40.78 | 2 | 14 | 1 | 1 | 0.808856 |
5moe | 1.89 | 2,017 | OQC | A | 409 | kd | = | 520 | uM | -3.283997 | MOAD | Kd=520.0uM | P68400 | Casein kinase II subunit alpha | [NH3+]Cc1ccc(-c2ccoc2)c(Cl)c1 | 208.668 | 2.3419 | 40.78 | 2 | 14 | 1 | 1 | 0.808856 |
5moe | 1.89 | 2,017 | OQC | A | 410 | kd | = | 520 | uM | -3.283997 | MOAD | Kd=520.0uM | P68400 | Casein kinase II subunit alpha | [NH3+]Cc1ccc(-c2ccoc2)c(Cl)c1 | 208.668 | 2.3419 | 40.78 | 2 | 14 | 1 | 1 | 0.808856 |
5moe | 1.89 | 2,017 | OQC | B | 409 | kd | = | 520 | uM | -3.283997 | MOAD | Kd=520.0uM | P68400 | Casein kinase II subunit alpha | [NH3+]Cc1ccc(-c2ccoc2)c(Cl)c1 | 208.668 | 2.3419 | 40.78 | 2 | 14 | 1 | 1 | 0.808856 |
5moe | 1.89 | 2,017 | OQC | B | 408 | kd | = | 520 | uM | -3.283997 | MOAD | Kd=520.0uM | P68400,P68400 | Casein kinase II subunit alpha,Casein kinase II subunit alpha | [NH3+]Cc1ccc(-c2ccoc2)c(Cl)c1 | 208.668 | 2.3419 | 40.78 | 2 | 14 | 1 | 1 | 0.808856 |
5mpk | 1.9 | 2,018 | 0BC | A | 1201 | kd | = | 0.003 | uM | -8.522879 | MOAD | Kd=0.003uM | Q92793 | CREB-binding protein | CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(-c2cscn2)cc(-c2nn[nH]n2)c1 | 434.481 | 3.8438 | 122.75 | 7 | 31 | 2 | 8 | 0.423634 |
5mpk | 1.9 | 2,018 | 0BC | B | 1201 | kd | = | 0.003 | uM | -8.522879 | MOAD | Kd=0.003uM | Q92793,Q92793 | CREB-binding protein,CREB-binding protein | CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(-c2cscn2)cc(-c2nn[nH]n2)c1 | 434.481 | 3.8438 | 122.75 | 7 | 31 | 2 | 8 | 0.423634 |
5mpn | 1.23 | 2,018 | YE5 | A | 1201 | kd | = | 0.085 | uM | -7.070581 | MOAD | Kd=0.085uM | Q92793 | CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cccc(-c2nn[nH]n2)c1 | 308.341 | 3.135 | 80.76 | 5 | 23 | 1 | 5 | 0.732325 |
5mpn | 1.23 | 2,018 | YE5 | A | 1202 | kd | = | 0.085 | uM | -7.070581 | MOAD | Kd=0.085uM | Q92793 | CREB-binding protein | CCOc1ccc(C(C)=O)cc1-c1cccc(-c2nn[nH]n2)c1 | 308.341 | 3.135 | 80.76 | 5 | 23 | 1 | 5 | 0.732325 |
5mpz | 1.4 | 2,017 | 4I8 | A | 1201 | kd | = | 85 | uM | -4.070581 | MOAD | Kd=85.0uM | Q92793 | CREB-binding protein | COC(=O)c1ccc2[nH]c(=O)oc2c1 | 193.158 | 0.9077 | 72.3 | 1 | 14 | 1 | 4 | 0.682903 |
5mq1 | 1.5 | 2,018 | 5U6 | A | 700 | kd | = | 418 | nM | -6.378824 | BindingDB | IC50=3410nM,Kd=418nM | Q9NPI1 | Bromodomain-containing protein 7 | COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1C[NH+](C)C | 354.43 | 1.2622 | 57.79 | 5 | 26 | 1 | 5 | 0.749548 |
5mqe | 1.65 | 2,017 | PKU | A | 1201 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | Q92793 | CREB-binding protein | CNC(=O)c1cc(Br)c[nH]1 | 203.039 | 1.1368 | 44.89 | 1 | 10 | 2 | 1 | 0.705582 |
5mqe | 1.65 | 2,017 | PKU | B | 1201 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | Q92793 | CREB-binding protein | CNC(=O)c1cc(Br)c[nH]1 | 203.039 | 1.1368 | 44.89 | 1 | 10 | 2 | 1 | 0.705582 |
5mqv | 2.154 | 2,017 | D5Q | A | 301 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)n(C)c2)c1 | 543.624 | 6.2747 | 94.06 | 8 | 39 | 2 | 7 | 0.224002 |
5mqv | 2.154 | 2,017 | D5Q | B | 301 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)n(C)c2)c1 | 543.624 | 6.2747 | 94.06 | 8 | 39 | 2 | 7 | 0.224002 |
5mqv | 2.154 | 2,017 | D5Q | C | 301 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)n(C)c2)c1 | 543.624 | 6.2747 | 94.06 | 8 | 39 | 2 | 7 | 0.224002 |
5mqv | 2.154 | 2,017 | D5Q | D | 301 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)n(C)c2)c1 | 543.624 | 6.2747 | 94.06 | 8 | 39 | 2 | 7 | 0.224002 |
5mqv | 2.154 | 2,017 | D5Q | E | 301 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)n(C)c2)c1 | 543.624 | 6.2747 | 94.06 | 8 | 39 | 2 | 7 | 0.224002 |
5mqv | 2.154 | 2,017 | D5Q | F | 301 | ic50 | = | 8 | nM | -8.09691 | MOAD | ic50=8.0nM | P48730,P48730 | Casein kinase I isoform delta,Casein kinase I isoform delta | COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)n(C)c2)c1 | 543.624 | 6.2747 | 94.06 | 8 | 39 | 2 | 7 | 0.224002 |
5mrb | 2.2 | 2,017 | C5N | A | 901 | kd | = | 471 | nM | -6.326979 | MOAD | Kd=471.0nM | P33981 | Dual specificity protein kinase TTK | CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)nc1-2 | 581.745 | 3.4397 | 101.64 | 8 | 43 | 3 | 8 | 0.29314 |
5mrh | 2.5 | 2,017 | Q9Z | A | 805 | ic50 | = | 0.000063 | M | -4.199971 | MOAD | ic50=6.31e-05M | Q99523 | Sortilin | CC(C)CCN1CC(=O)N=N1 | 155.201 | 1.2419 | 45.03 | 3 | 11 | 0 | 3 | 0.615148 |
5mrm | 1.8 | 2,017 | Q9T | A | 401 | ic50 | = | 9.3 | uM | -5.031517 | MOAD | ic50=9.3uM | P69834 | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic | Oc1c(Br)cc(Br)cc1-c1cc(C(F)(F)F)no1 | 386.949 | 4.591 | 46.26 | 1 | 18 | 1 | 3 | 0.779085 |
5mro | 1.8 | 2,017 | Q9P | A | 401 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | P69834 | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic | Oc1c(Cc2ccccc2)c(Cl)nc2ncnn12 | 260.684 | 2.0741 | 63.31 | 2 | 18 | 1 | 5 | 0.716741 |
5mrp | 1.9 | 2,017 | 6BC | A | 401 | ic50 | = | 3 | uM | -5.522879 | MOAD | ic50=3.0uM | P69834 | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic | N#Cc1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12 | 284.706 | 2.55078 | 74.21 | 2 | 20 | 1 | 5 | 0.733978 |
5msa | 1.2 | 2,018 | 3TV | A | 302 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,koff=0.025s-1,kon=1300000M-1-s-1 | O43570 | Carbonic anhydrase 12 | CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F | 303.302 | 2.3925 | 60.16 | 4 | 18 | 1 | 3 | 0.527656 |
5msa | 1.2 | 2,018 | 3TV | B | 302 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,koff=0.025s-1,kon=1300000M-1-s-1 | O43570 | Carbonic anhydrase 12 | CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F | 303.302 | 2.3925 | 60.16 | 4 | 18 | 1 | 3 | 0.527656 |
5msa | 1.2 | 2,018 | 3TV | C | 302 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,koff=0.025s-1,kon=1300000M-1-s-1 | O43570 | Carbonic anhydrase 12 | CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F | 303.302 | 2.3925 | 60.16 | 4 | 18 | 1 | 3 | 0.527656 |
5msa | 1.2 | 2,018 | 3TV | D | 302 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,koff=0.025s-1,kon=1300000M-1-s-1 | O43570 | Carbonic anhydrase 12 | CCCSc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F | 303.302 | 2.3925 | 60.16 | 4 | 18 | 1 | 3 | 0.527656 |
5msb | 1.3 | 2,018 | V13 | A | 303 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F | 337.272 | -0.3436 | 114.53 | 4 | 20 | 2 | 5 | 0.575973 |
5msb | 1.3 | 2,018 | V13 | B | 305 | kd | = | 35 | nM | -7.455932 | MOAD | Kd=35.0nM | O43570 | Carbonic anhydrase 12 | NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F | 337.272 | -0.3436 | 114.53 | 4 | 20 | 2 | 5 | 0.575973 |
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