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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5l2o | 2.05 | 2,017 | 6ZW | F | 601 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | P00352 | Retinal dehydrogenase 1 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 231.295 | 2.94762 | 33.45 | 3 | 17 | 0 | 3 | 0.761405 |
5l2o | 2.05 | 2,017 | 6ZW | G | 601 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | P00352 | Retinal dehydrogenase 1 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 231.295 | 2.94762 | 33.45 | 3 | 17 | 0 | 3 | 0.761405 |
5l2o | 2.05 | 2,017 | 6ZW | H | 601 | ic50 | = | 0.76 | uM | -6.119186 | MOAD | ic50=0.76uM | P00352 | Retinal dehydrogenase 1 | CCN(CC)c1ccc2c(C)cc(=O)oc2c1 | 231.295 | 2.94762 | 33.45 | 3 | 17 | 0 | 3 | 0.761405 |
5l2s | 2.27 | 2,016 | 6ZV | A | 900 | ki | = | 8.2 | nM | -8.086186 | BindingDB | IC50=10.0nM,Ki=8.2nM | Q00534 | Cyclin-dependent kinase 6 | CC[NH+]1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1 | 507.613 | 3.51982 | 76.2 | 7 | 37 | 2 | 7 | 0.398804 |
5l2t | 2.37 | 2,016 | 6ZZ | A | 900 | ic50 | = | 39 | nM | -7.408935 | BindingDB | IC50=39nM | Q00534 | Cyclin-dependent kinase 6 | CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n1C1CCCC1 | 435.556 | 1.7702 | 95.79 | 5 | 32 | 2 | 7 | 0.634235 |
5l2y | 1.82 | 2,016 | 70D | H | 301 | ki | = | 0.14 | nM | -9.853872 | MOAD | Ki=0.14nM | P08709,P08709 | Coagulation factor VII (Heavy Chain),Coagulation factor VII (Light Chain) | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)[O-])CCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 | 624.693 | 4.91352 | 149.71 | 4 | 46 | 3 | 8 | 0.289924 |
5l2z | 1.79 | 2,016 | 70C | H | 301 | ki | = | 0.06 | nM | -10.221849 | MOAD | Ki=0.06nM | P08709,P08709 | Coagulation factor VII (Heavy Chain),Coagulation factor VII (Light Chain) | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)[O-])CCCCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)ncc(F)c2c1 | 652.747 | 5.69372 | 149.71 | 4 | 48 | 3 | 8 | 0.254482 |
5l30 | 1.73 | 2,016 | 70A | H | 301 | ki | = | 0.12 | nM | -9.920819 | BindingDB | Ki=0.12nM | P08709,P08709 | Coagulation factor VII (Heavy Chain),Coagulation factor VII (Light Chain) | Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(c4nnn[nH]4)CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1 | 617.714 | 5.19582 | 164.04 | 4 | 46 | 4 | 9 | 0.212279 |
5l3a | 1.98 | 2,016 | 6DP | A | 1201 | kd | = | 13 | uM | -4.886057 | MOAD | Kd=13.0uM | O60674 | Tyrosine-protein kinase JAK2 | CS(=O)(=O)Nc1cccc2[nH]ncc12 | 211.246 | 0.9344 | 74.85 | 2 | 14 | 2 | 3 | 0.775668 |
5l3e | 2.8 | 2,016 | E11 | A | 903 | kd | = | 243 | nM | -6.614394 | BindingDB | Kd=243nM | O60341,Q9UKL0 | Lysine-specific histone demethylase 1A,REST corepressor 1 | COc1cc2nc(NCCC[NH+](C)C)nc(N[C@H]3CC[N@@H+](Cc4ccccc4)CC3)c2cc1OC | 480.657 | 1.2529 | 77.18 | 11 | 35 | 4 | 6 | 0.309712 |
5l3e | 2.8 | 2,016 | E11 | A | 902 | kd | = | 243 | nM | -6.614394 | BindingDB | Kd=243nM | O60341 | Lysine-specific histone demethylase 1A | COc1cc2nc(NCCC[NH+](C)C)nc(N[C@H]3CC[N@@H+](Cc4ccccc4)CC3)c2cc1OC | 480.657 | 1.2529 | 77.18 | 11 | 35 | 4 | 6 | 0.309712 |
5l3e | 2.8 | 2,016 | E11 | A | 905 | kd | = | 243 | nM | -6.614394 | BindingDB | Kd=243nM | O60341 | Lysine-specific histone demethylase 1A | COc1cc2nc(NCCC[NH+](C)C)nc(N[C@H]3CC[N@@H+](Cc4ccccc4)CC3)c2cc1OC | 480.657 | 1.2529 | 77.18 | 11 | 35 | 4 | 6 | 0.309712 |
5l3e | 2.8 | 2,016 | E11 | A | 904 | kd | = | 243 | nM | -6.614394 | BindingDB | Kd=243nM | O60341 | Lysine-specific histone demethylase 1A | COc1cc2nc(NCCC[NH+](C)C)nc(N[C@H]3CC[N@@H+](Cc4ccccc4)CC3)c2cc1OC | 480.657 | 1.2529 | 77.18 | 11 | 35 | 4 | 6 | 0.309712 |
5l3j | 2.83 | 2,016 | 6G9 | A | 401 | kd | = | 230 | nM | -6.638272 | BindingDB | IC50=58nM,Kd=230nM | P0AES6 | DNA gyrase subunit B | O=C([O-])C(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3)sc2c1 | 487.109 | 2.0901 | 127.01 | 3 | 25 | 3 | 6 | 0.48825 |
5l3u | 1.23 | 2,016 | 6NG | E | 409 | kd | = | 0.354 | uM | -6.450997 | MOAD | Kd=0.354uM | P00800 | Thermolysin | CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)(C)C | 454.528 | 3.2264 | 119.59 | 11 | 31 | 3 | 5 | 0.4418 |
5l4f | 1.48 | 2,016 | 6J1 | B | 201 | kd | = | 1.3 | uM | -5.886057 | MOAD | Kd=1.3uM | P02766,P02766 | Transthyretin,Transthyretin | Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | 198.134 | 1.51702 | 106.51 | 2 | 14 | 1 | 5 | 0.572065 |
5l4i | 1.45 | 2,016 | 6J3 | A | 201 | kd | = | 0.26 | uM | -6.585027 | MOAD | Kd=0.26uM | P02766,P02766 | Transthyretin,Transthyretin | Cc1c(Cl)cccc1Nc1ncccc1C(=O)[O-] | 261.688 | 2.15052 | 65.05 | 3 | 18 | 1 | 4 | 0.919443 |
5l4i | 1.45 | 2,016 | 6J3 | B | 201 | kd | = | 0.26 | uM | -6.585027 | MOAD | Kd=0.26uM | P02766,P02766 | Transthyretin,Transthyretin | Cc1c(Cl)cccc1Nc1ncccc1C(=O)[O-] | 261.688 | 2.15052 | 65.05 | 3 | 18 | 1 | 4 | 0.919443 |
5l4j | 1.62 | 2,016 | 6JD | A | 201 | kd | = | 52 | uM | -4.283997 | MOAD | Kd=52.0uM | P02766,P02766 | Transthyretin,Transthyretin | O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1 | 250.275 | 1.9306 | 74.6 | 2 | 17 | 2 | 4 | 0.853625 |
5l4m | 1.581 | 2,016 | SBK | A | 201 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])COc1nc(Cl)c(Cl)cc1Cl | 255.464 | 1.1705 | 62.25 | 3 | 14 | 0 | 4 | 0.760744 |
5l4m | 1.581 | 2,016 | SBK | B | 201 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])COc1nc(Cl)c(Cl)cc1Cl | 255.464 | 1.1705 | 62.25 | 3 | 14 | 0 | 4 | 0.760744 |
5l4n | 2.35 | 2,017 | 6QT | A | 601 | ic50 | = | 57 | uM | -4.244125 | MOAD | ic50=57.0uM | Q01782,Q01782 | Pteridine reductase 1,Pteridine reductase 1 | O=C1C[C@H](c2cccc(O)c2)Oc2ccc(O)cc21 | 256.257 | 2.8043 | 66.76 | 1 | 19 | 2 | 4 | 0.82291 |
5l4n | 2.35 | 2,017 | 6QT | B | 601 | ic50 | = | 57 | uM | -4.244125 | MOAD | ic50=57.0uM | Q01782,Q01782 | Pteridine reductase 1,Pteridine reductase 1 | O=C1C[C@H](c2cccc(O)c2)Oc2ccc(O)cc21 | 256.257 | 2.8043 | 66.76 | 1 | 19 | 2 | 4 | 0.82291 |
5l4q | 1.97 | 2,016 | LKB | A | 401 | kd | = | 53 | nM | -7.275724 | BindingDB | Kd=53nM,Ki=541nM,IC50=1170nM | Q2M2I8 | AP2-associated protein kinase 1 | N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1 | 339.358 | 3.74888 | 94.46 | 3 | 26 | 2 | 4 | 0.594145 |
5l4q | 1.97 | 2,016 | LKB | B | 401 | kd | = | 53 | nM | -7.275724 | BindingDB | Kd=53nM,Ki=541nM,IC50=1170nM | Q2M2I8 | AP2-associated protein kinase 1 | N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1 | 339.358 | 3.74888 | 94.46 | 3 | 26 | 2 | 4 | 0.594145 |
5l77 | 1.24 | 2,017 | GUX | A | 506 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | C1F2K5 | beta-glucuronidase | N=[N+]=NCCCCCCCC[N@H+]1[C@@H]2[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H](O)[C@@H]21 | 343.404 | -3.02453 | 155.57 | 10 | 24 | 5 | 7 | 0.123479 |
5l7e | 1.86 | 2,016 | 6Q0 | A | 1106 | ki | = | 0.25 | uM | -6.60206 | MOAD | Ki=0.25uM | P08235 | Mineralocorticoid receptor | Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2ccccc2)cc1 | 342.42 | 3.43694 | 72.2 | 5 | 24 | 1 | 4 | 0.770818 |
5l7g | 2.01 | 2,016 | 6QE | A | 1102 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P08235 | Mineralocorticoid receptor | Cc1noc(COc2cccc(F)c2F)c1-c1ccc(CNS(=O)(=O)C2(C)CC2)cc1 | 448.491 | 4.47912 | 81.43 | 8 | 31 | 1 | 5 | 0.549605 |
5l7h | 1.84 | 2,016 | 6QG | A | 1101 | ki | = | 50 | nM | -7.30103 | MOAD | Ki=50.0nM | P08235 | Mineralocorticoid receptor | Cc1noc2c1-c1ccc(cc1)CNS(=O)(=O)CCCc1cccc(c1)OC2 | 398.484 | 3.59462 | 81.43 | 0 | 28 | 1 | 5 | 0.625776 |
5l7t | 1.983 | 2,016 | 6QJ | A | 303 | ki | = | 26 | nM | -7.585027 | MOAD | Ki=26.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | Cc1cc(-c2cccc(C(=O)c3ccc(F)c(O)c3)n2)ccc1O | 323.323 | 3.83832 | 70.42 | 3 | 24 | 2 | 4 | 0.718561 |
5l7v | 2.3 | 2,017 | GNL | A | 601 | kd | = | 9.6 | nM | -8.017729 | MOAD | Kd=9.6nM | A6L2E5 | glycoside hydrolase | 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 |
5l7v | 2.3 | 2,017 | GNL | B | 601 | kd | = | 9.6 | nM | -8.017729 | MOAD | Kd=9.6nM | A6L2E5 | glycoside hydrolase | 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 |
5l7w | 1.76 | 2,016 | 6QU | A | 303 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | O=C(c1cccc(-c2cccc(O)c2F)n1)c1ccc(F)c(O)c1O | 343.285 | 3.3746 | 90.65 | 3 | 25 | 3 | 5 | 0.50096 |
5l7y | 1.912 | 2,016 | 6QO | A | 303 | ki | = | 13 | nM | -7.886057 | BindingDB | Ki=13nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | O=C(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1 | 327.286 | 3.669 | 70.42 | 3 | 24 | 2 | 4 | 0.720216 |
5l7y | 1.912 | 2,016 | 6QO | A | 304 | ki | = | 13 | nM | -7.886057 | BindingDB | Ki=13nM | Q9BPX1 | 17-beta-hydroxysteroid dehydrogenase 14 | O=C(c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1 | 327.286 | 3.669 | 70.42 | 3 | 24 | 2 | 4 | 0.720216 |
5l87 | 0.87 | 2,017 | 6RD | A | 101 | ki | = | 8.43 | uM | -5.074172 | MOAD | Ki=8.43uM | Q8IEW2 | Peroxin 14 | Cn1nc(C(=O)NCc2cccc3ccccc23)c2c1CC[N@H+](Cc1c[nH]c3ccccc13)C2 | 450.566 | 3.1258 | 67.15 | 5 | 34 | 3 | 3 | 0.385215 |
5l8a | 1.57 | 2,017 | 6RB | A | 101 | ki | = | 12.3 | uM | -4.910095 | MOAD | Ki=12.3uM | Q8IEW2,Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c2ccccc12 | 471.581 | 2.1084 | 80.82 | 8 | 35 | 3 | 5 | 0.367797 |
5l8a | 1.57 | 2,017 | 6RB | B | 101 | ki | = | 12.3 | uM | -4.910095 | MOAD | Ki=12.3uM | Q8IEW2,Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c2ccccc12 | 471.581 | 2.1084 | 80.82 | 8 | 35 | 3 | 5 | 0.367797 |
5l8a | 1.57 | 2,017 | 6RB | C | 101 | ki | = | 12.3 | uM | -4.910095 | MOAD | Ki=12.3uM | Q8IEW2 | Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c2ccccc12 | 471.581 | 2.1084 | 80.82 | 8 | 35 | 3 | 5 | 0.367797 |
5l8a | 1.57 | 2,017 | 6RB | D | 101 | ki | = | 12.3 | uM | -4.910095 | MOAD | Ki=12.3uM | Q8IEW2,Q8IEW2 | Peroxin 14,Peroxin 14 | COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)c2ccccc12 | 471.581 | 2.1084 | 80.82 | 8 | 35 | 3 | 5 | 0.367797 |
5l8c | 2.01 | 2,018 | 908 | A | 1007 | ki | = | 100 | nM | -7 | MOAD | Ki=100.0nM | Q8WQX9,Q8WQX9 | Phosphodiesterase,Phosphodiesterase | COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1 | 474.561 | 3.1144 | 114.09 | 7 | 35 | 2 | 5 | 0.600274 |
5l8c | 2.01 | 2,018 | 908 | B | 1007 | ki | = | 100 | nM | -7 | MOAD | Ki=100.0nM | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(N)=O)cc1 | 474.561 | 3.1144 | 114.09 | 7 | 35 | 2 | 5 | 0.600274 |
5l8n | 2.12 | 2,016 | 6RQ | A | 1001 | kd | = | 31 | uM | -4.508638 | MOAD | Kd=31.0uM | P51161,P51161 | Gastrotropin,Gastrotropin | Cc1cc2nc(N)[nH]c2cc1C | 161.208 | 1.76194 | 54.7 | 0 | 12 | 2 | 2 | 0.6182 |
5l8n | 2.12 | 2,016 | 6RQ | C | 1001 | kd | = | 31 | uM | -4.508638 | MOAD | Kd=31.0uM | P51161 | Gastrotropin | Cc1cc2nc(N)[nH]c2cc1C | 161.208 | 1.76194 | 54.7 | 0 | 12 | 2 | 2 | 0.6182 |
5l8p | 1.29 | 2,016 | 6MG | E | 406 | kd | = | 0.185 | uM | -6.732828 | MOAD | Kd=0.185uM | P00800 | Thermolysin | CC(C)C[C@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)(C)C | 454.528 | 3.2264 | 119.59 | 11 | 31 | 3 | 5 | 0.4418 |
5l8y | 2.14 | 2,018 | CVA | B | 1004 | ki | = | 400 | nM | -6.39794 | MOAD | Ki=400.0nM | Q8WQX9,Q8WQX9 | Phosphodiesterase,Phosphodiesterase | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(=O)NCCO)cc1 | 572.706 | 4.052 | 120.33 | 9 | 42 | 3 | 6 | 0.309378 |
5l91 | 2.2 | 2,016 | C0R | A | 505 | kd | = | 91 | uM | -4.040959 | MOAD | Kd=91.0uM | D5DKI8 | Cytochrome P450 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 346.467 | 2.6667 | 74.6 | 2 | 25 | 2 | 4 | 0.80602 |
5l91 | 2.2 | 2,016 | C0R | A | 502 | kd | = | 91 | uM | -4.040959 | MOAD | Kd=91.0uM | D5DKI8 | Cytochrome P450 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 346.467 | 2.6667 | 74.6 | 2 | 25 | 2 | 4 | 0.80602 |
5l91 | 2.2 | 2,016 | C0R | A | 504 | kd | = | 91 | uM | -4.040959 | MOAD | Kd=91.0uM | D5DKI8 | Cytochrome P450 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 346.467 | 2.6667 | 74.6 | 2 | 25 | 2 | 4 | 0.80602 |
5l91 | 2.2 | 2,016 | C0R | A | 503 | kd | = | 91 | uM | -4.040959 | MOAD | Kd=91.0uM | D5DKI8 | Cytochrome P450 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 346.467 | 2.6667 | 74.6 | 2 | 25 | 2 | 4 | 0.80602 |
5l91 | 2.2 | 2,016 | C0R | B | 504 | kd | = | 91 | uM | -4.040959 | MOAD | Kd=91.0uM | D5DKI8 | Cytochrome P450 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 346.467 | 2.6667 | 74.6 | 2 | 25 | 2 | 4 | 0.80602 |
5l91 | 2.2 | 2,016 | C0R | B | 502 | kd | = | 91 | uM | -4.040959 | MOAD | Kd=91.0uM | D5DKI8 | Cytochrome P450 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 346.467 | 2.6667 | 74.6 | 2 | 25 | 2 | 4 | 0.80602 |
5l91 | 2.2 | 2,016 | C0R | B | 503 | kd | = | 91 | uM | -4.040959 | MOAD | Kd=91.0uM | D5DKI8 | Cytochrome P450 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 346.467 | 2.6667 | 74.6 | 2 | 25 | 2 | 4 | 0.80602 |
5l91 | 2.2 | 2,016 | C0R | B | 505 | kd | = | 91 | uM | -4.040959 | MOAD | Kd=91.0uM | D5DKI8 | Cytochrome P450 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | 346.467 | 2.6667 | 74.6 | 2 | 25 | 2 | 4 | 0.80602 |
5l9g | 1.75 | 2,016 | MO0 | A | 401 | kd | = | 19.8 | nM | -7.703335 | MOAD | Kd=19.8nM | A0A109C781 | periplasmic binding protein | NC(=O)CC[C@H]([NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 310.303 | -6.6303 | 200.98 | 11 | 21 | 7 | 8 | 0.194917 |
5l9g | 1.75 | 2,016 | MO0 | B | 401 | kd | = | 19.8 | nM | -7.703335 | MOAD | Kd=19.8nM | A0A109C781 | periplasmic binding protein | NC(=O)CC[C@H]([NH2+]C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 310.303 | -6.6303 | 200.98 | 11 | 21 | 7 | 8 | 0.194917 |
5l9h | 2.25 | 2,018 | CVL | A | 1005 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 492.58 | 4.0942 | 114.82 | 11 | 36 | 1 | 8 | 0.400905 |
5l9h | 2.25 | 2,018 | CVL | B | 1006 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | Q8WQX9 | Phosphodiesterase | COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 492.58 | 4.0942 | 114.82 | 11 | 36 | 1 | 8 | 0.400905 |
5l9i | 1.9 | 2,016 | SNW | A | 401 | kd | = | 99 | nM | -7.004365 | MOAD | Kd=99.0nM | A0A109C781 | periplasmic binding protein | NC(=O)CC[C@H]([NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] | 308.287 | -6.2647 | 189.98 | 7 | 21 | 6 | 8 | 0.267359 |
5l9i | 1.9 | 2,016 | SNW | B | 401 | kd | = | 99 | nM | -7.004365 | MOAD | Kd=99.0nM | A0A109C781 | periplasmic binding protein | NC(=O)CC[C@H]([NH2+]C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-] | 308.287 | -6.2647 | 189.98 | 7 | 21 | 6 | 8 | 0.267359 |
5l9l | 1.8 | 2,016 | GOP | A | 401 | kd | = | 79.4 | nM | -7.100179 | MOAD | Kd=79.4nM | A0A109C781 | periplasmic binding protein | NC(=O)CC[C@H]([NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 310.303 | -6.6303 | 200.98 | 11 | 21 | 7 | 8 | 0.194917 |
5l9l | 1.8 | 2,016 | GOP | B | 401 | kd | = | 79.4 | nM | -7.100179 | MOAD | Kd=79.4nM | A0A109C781 | periplasmic binding protein | NC(=O)CC[C@H]([NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 310.303 | -6.6303 | 200.98 | 11 | 21 | 7 | 8 | 0.194917 |
5l9o | 1.84 | 2,016 | GOP | A | 301 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | Q7D447 | Deoxyfructosyl-amino Acid Transporter Periplasmic Binding Protein | NC(=O)CC[C@H]([NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 310.303 | -6.6303 | 200.98 | 11 | 21 | 7 | 8 | 0.194917 |
5l9o | 1.84 | 2,016 | GOP | B | 301 | kd | = | 4 | uM | -5.39794 | MOAD | Kd=4.0uM | Q7D447 | Deoxyfructosyl-amino Acid Transporter Periplasmic Binding Protein | NC(=O)CC[C@H]([NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] | 310.303 | -6.6303 | 200.98 | 11 | 21 | 7 | 8 | 0.194917 |
5lab | 1.34 | 2,016 | NGH | A | 306 | ki | = | 4.3 | nM | -8.366532 | BindingDB | Ki=4.3nM | P39900 | Macrophage metalloelastase | COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1 | 316.379 | 0.8473 | 95.94 | 7 | 21 | 2 | 5 | 0.574068 |
5laq | 2.4 | 2,018 | 6M5 | A | 1005 | ki | = | 0.63 | nM | -9.200659 | MOAD | Ki=0.63nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B,cAMP-specific 3',5'-cyclic phosphodiesterase 4B | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 584.721 | 5.9648 | 114.82 | 11 | 43 | 1 | 8 | 0.167877 |
5lat | 1.9 | 2,016 | UN9 | A | 502 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=300nM,EC50=79000nM,Kd=80nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
5lb6 | 1.7 | 2,016 | UN9 | A | 502 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=300nM,EC50=79000nM,Kd=80nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
5lbb | 1.7 | 2,016 | UN9 | A | 502 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=300nM,EC50=79000nM,Kd=80nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
5lbc | 1.816 | 2,016 | UN9 | A | 503 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=300nM,EC50=79000nM,Kd=80nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
5lbe | 1.749 | 2,016 | UN9 | A | 502 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=300nM,EC50=79000nM,Kd=80nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
5lbf | 1.8995 | 2,016 | UN9 | A | 502 | kd | = | 80 | nM | -7.09691 | BindingDB | IC50=300nM,EC50=79000nM,Kd=80nM | Q9GZT9 | Egl nine homolog 1 | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
5lbo | 2.25 | 2,018 | 6M5 | A | 1011 | ic50 | = | 0.630957 | nM | -9.2 | BindingDB | IC50=0.630957nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 584.721 | 5.9648 | 114.82 | 11 | 43 | 1 | 8 | 0.167877 |
5lbo | 2.25 | 2,018 | 6M5 | B | 1011 | ic50 | = | 0.630957 | nM | -9.2 | BindingDB | IC50=0.630957nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 584.721 | 5.9648 | 114.82 | 11 | 43 | 1 | 8 | 0.167877 |
5lbo | 2.25 | 2,018 | 6M5 | C | 1008 | ic50 | = | 0.630957 | nM | -9.2 | BindingDB | IC50=0.630957nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 584.721 | 5.9648 | 114.82 | 11 | 43 | 1 | 8 | 0.167877 |
5lbo | 2.25 | 2,018 | 6M5 | D | 1015 | ic50 | = | 0.630957 | nM | -9.2 | BindingDB | IC50=0.630957nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCCCCOc1ccc(-c2nnn[nH]2)cc1 | 584.721 | 5.9648 | 114.82 | 11 | 43 | 1 | 8 | 0.167877 |
5lca | 1.93 | 2,017 | B06 | A | 503 | ic50 | = | 32.8 | uM | -4.484126 | MOAD | ic50=32.8uM | Q9K2N0 | Metallo-beta-lactamase VIM-2 | O=C([O-])c1cccc2c1C(=O)N(c1cccc(C(F)(F)F)c1)C2 | 320.246 | 2.2293 | 60.44 | 2 | 23 | 0 | 3 | 0.852372 |
5lce | 1.39 | 2,017 | 6TH | H | 301 | ki | = | 9.2 | nM | -8.036212 | BindingDB | Ki=9.2nM | P00734,P00734 | Prothrombin,Prothrombin | [NH3+][C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CO | 422.977 | 2.0204 | 97.28 | 7 | 29 | 3 | 3 | 0.626573 |
5lcf | 1.86 | 2,017 | 6TJ | A | 504 | ic50 | = | 17.8 | uM | -4.74958 | MOAD | ic50=17.8uM | Q9K2N0 | Metallo-beta-lactamase VIM-2 | O=C([O-])c1cccc2c1C(=O)N(c1ccccc1)C2 | 252.249 | 1.2105 | 60.44 | 2 | 19 | 0 | 3 | 0.806745 |
5lch | 1.94 | 2,017 | 6TU | A | 503 | ic50 | = | 20.3 | uM | -4.692504 | MOAD | ic50=20.3uM | Q9K2N0 | Metallo-beta-lactamase VIM-2 | C=CC[C@H]1c2cccc(C(=O)[O-])c2C(=O)N1c1cccc(OC)c1 | 322.34 | 2.3363 | 69.67 | 5 | 24 | 0 | 4 | 0.79234 |
5ld8 | 2.13 | 2,016 | 6U5 | A | 502 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P9WQD9,P9WQD9 | 3-oxoacyl-[acyl-carrier-protein] synthase 1,3-oxoacyl-[acyl-carrier-protein] synthase 1 | CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1 | 267.354 | 2.1151 | 63.99 | 5 | 18 | 1 | 4 | 0.902087 |
5ld8 | 2.13 | 2,016 | 6U5 | B | 502 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P9WQD9,P9WQD9 | 3-oxoacyl-[acyl-carrier-protein] synthase 1,3-oxoacyl-[acyl-carrier-protein] synthase 1 | CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1 | 267.354 | 2.1151 | 63.99 | 5 | 18 | 1 | 4 | 0.902087 |
5ldk | 2.099 | 2,017 | ATP | B | 201 | kd | = | 0.000067 | M | -4.176091 | MOAD | Ka=15000.0M^-1 | A0A140NFI1 | RNA 2',3'-cyclic phosphodiesterase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5ldm | 2.46 | 2,017 | 2AM | A | 201 | kd | = | 0.000139 | M | -3.857935 | MOAD | Ka=7210.0M^-1 | A0A140NFI1,A0A140NFI1 | RNA 2',3'-cyclic phosphodiesterase,RNA 2',3'-cyclic phosphodiesterase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
5ldm | 2.46 | 2,017 | 2AM | B | 201 | kd | = | 0.000139 | M | -3.857935 | MOAD | Ka=7210.0M^-1 | A0A140NFI1,A0A140NFI1 | RNA 2',3'-cyclic phosphodiesterase,RNA 2',3'-cyclic phosphodiesterase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)([O-])[O-] | 345.208 | -3.127 | 191.73 | 4 | 23 | 3 | 12 | 0.474435 |
5ldp | 1.8 | 2,017 | ATP | A | 201 | kd | = | 0.000067 | M | -4.176091 | MOAD | Ka=15000.0M^-1 | A0A140NFI1 | RNA 2',3'-cyclic phosphodiesterase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5ldp | 1.8 | 2,017 | ATP | B | 202 | kd | = | 0.000067 | M | -4.176091 | MOAD | Ka=15000.0M^-1 | A0A140NFI1 | RNA 2',3'-cyclic phosphodiesterase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5ldp | 1.8 | 2,017 | ATP | B | 201 | kd | = | 0.000067 | M | -4.176091 | MOAD | Ka=15000.0M^-1 | A0A140NFI1 | RNA 2',3'-cyclic phosphodiesterase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
5le1 | 1.4 | 2,017 | 6UW | A | 503 | ic50 | = | 10.6 | uM | -4.974694 | MOAD | ic50=10.6uM | Q9K2N0 | Metallo-beta-lactamase VIM-2 | O=C([O-])c1cccc2c1C(=O)N(Cc1c(F)cccc1Cl)C2 | 318.711 | 1.9986 | 60.44 | 3 | 22 | 0 | 3 | 0.869359 |
5lga | 2.5 | 2,016 | 6VH | A | 501 | ic50 | = | 0.23 | nM | -9.638272 | MOAD | ic50=0.23nM | Q9PTN2 | Vitamin D3 receptor A | C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](CC#CC(C)(C)O)CC#CC(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]23)C[C@@H](O)C[C@@H]1O | 602.656 | 6.1572 | 80.92 | 4 | 42 | 4 | 4 | 0.229775 |
5lgb | 1.8 | 2,017 | MD2 | A | 602 | ki | = | 1,700 | nM | -5.769551 | BindingDB | Ki=1700nM | Q8C0L6 | Peroxisomal N(1)-acetyl-spermine/spermidine oxidase,Peroxisomal N(1)-acetyl-spermine/spermidine oxidase | C=C=CC[NH2+]CCCC[NH2+]CC=C=C | 194.322 | -0.4244 | 33.22 | 9 | 14 | 2 | 0 | 0.369035 |
5lgn | 3.2 | 2,017 | 6W0 | A | 902 | ki | = | 43,000 | nM | -4.366532 | BindingDB | IC50=13400nM,Ki=43000nM | O60341 | Lysine-specific histone demethylase 1A | COCc1cccc(NC(=O)c2cc3sccc3n2C)c1 | 300.383 | 3.6385 | 43.26 | 4 | 21 | 1 | 4 | 0.799148 |
5lgt | 3.0 | 2,017 | 6W3 | A | 902 | ki | = | 2,300 | nM | -5.638272 | BindingDB | Ki=2300nM,IC50=310nM | O60341 | Lysine-specific histone demethylase 1A | Cn1c(C(=O)Nc2ccccc2COc2ccc(O[C@H]3CC[N@H+](C)CC3)cc2)cc2sccc21 | 476.622 | 4.127 | 56.93 | 7 | 34 | 2 | 5 | 0.421837 |
5lgu | 3.2 | 2,017 | 6W1 | A | 902 | ic50 | = | 22 | nM | -7.657577 | BindingDB | IC50=22nM | O60341 | Lysine-specific histone demethylase 1A | Cn1c(C(=O)Nc2ccccc2COc2ccc(OC[C@@H]3CC[NH2+]C3)cc2)cc2sccc21 | 462.595 | 4.0332 | 69.1 | 8 | 33 | 2 | 5 | 0.415396 |
5lhg | 3.34 | 2,017 | 6X3 | A | 907 | ic50 | = | 2,500 | nM | -5.60206 | BindingDB | IC50=2500nM | O60341 | Lysine-specific histone demethylase 1A | Cn1c(C(=O)Nc2ccc(COc3ccc(O[C@H]4CC[N@H+](C)CC4)cc3)cc2)cc2sccc21 | 476.622 | 4.127 | 56.93 | 7 | 34 | 2 | 5 | 0.421837 |
5lhg | 3.34 | 2,017 | 6X3 | A | 906 | ic50 | = | 2,500 | nM | -5.60206 | BindingDB | IC50=2500nM | O60341 | Lysine-specific histone demethylase 1A | Cn1c(C(=O)Nc2ccc(COc3ccc(O[C@H]4CC[N@H+](C)CC4)cc3)cc2)cc2sccc21 | 476.622 | 4.127 | 56.93 | 7 | 34 | 2 | 5 | 0.421837 |
5lhh | 3.05 | 2,017 | 6X0 | A | 908 | ic50 | = | 6.7 | nM | -8.173925 | BindingDB | IC50=6.7nM | O60341 | Lysine-specific histone demethylase 1A | CCn1c(C(=O)Nc2cccc(COC)c2COc2ccc(OC[C@@H]3CC[NH2+]C3)cc2)cc2sccc21 | 520.675 | 4.6625 | 78.33 | 11 | 37 | 2 | 6 | 0.301525 |
5lhi | 3.4 | 2,017 | 6X5 | A | 902 | ic50 | = | 7.8 | nM | -8.107905 | BindingDB | IC50=7.8nM | O60341 | LYSINE-SPECIFIC HISTONE DEMETHYLASE 1 | CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@@H]2CC[NH2+]C2)cc1 | 520.675 | 4.5697 | 78.33 | 11 | 37 | 2 | 6 | 0.303763 |
5lht | 2.0601 | 2,017 | TIH | A | 301 | kd | = | 2 | mM | -2.69897 | MOAD | Kd=2.0mM | P9WMN1 | ATP phosphoribosyltransferase | [NH3+][C@@H](Cc1cccs1)C(=O)[O-] | 171.221 | -1.349 | 67.77 | 3 | 11 | 1 | 3 | 0.610725 |
5li3 | 2.4 | 2,016 | 9RB | A | 404 | ic50 | = | 0.053 | uM | -7.275724 | MOAD | ic50=0.053uM | Q9HXM1,Q9HXM1 | Acetoin utilization protein,Acetoin utilization protein | Cc1nn(C)c(C)c1/N=N/c1ccc(/C=C/C(=O)NO)cc1 | 299.334 | 2.97094 | 91.87 | 4 | 22 | 2 | 6 | 0.39326 |
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