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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3d3e | 2.6 | 2,008 | D3E | D | 293 | ic50 | = | 1.4 | nM | -8.853872 | BindingDB | IC50=1.4nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@H](c3cccnc3)CC2)cc1)C(F)(F)F | 432.486 | 5.1824 | 53.43 | 5 | 31 | 1 | 3 | 0.708194 |
3d3p | 1.75 | 2,009 | 20A | A | 505 | ic50 | = | 3.1 | nM | -8.508638 | MOAD | ic50=3.1nM | Q07343 | cAMP-specific 3',5'-cyclic phosphodiesterase 4B | CCn1ncc2c(NC3CCOCC3)c(C(=O)NCc3ccccc3)cnc21 | 379.464 | 2.9721 | 81.07 | 6 | 28 | 2 | 6 | 0.688178 |
3d4l | 2.0 | 2,008 | 605 | B | 1521 | ic50 | = | 32 | nM | -7.49485 | MOAD | ic50=32.0nM | P27487 | Dipeptidyl peptidase 4 soluble form | NC(=O)c1cccc(-c2ccc([C@H]([NH3+])Cc3cc(F)ccc3F)cc2)c1 | 353.392 | 3.2564 | 70.73 | 5 | 26 | 2 | 1 | 0.726128 |
3d4l | 2.0 | 2,008 | 605 | A | 1521 | ic50 | = | 32 | nM | -7.49485 | MOAD | ic50=32.0nM | P27487 | Dipeptidyl peptidase 4 soluble form | NC(=O)c1cccc(-c2ccc([C@H]([NH3+])Cc3cc(F)ccc3F)cc2)c1 | 353.392 | 3.2564 | 70.73 | 5 | 26 | 2 | 1 | 0.726128 |
3d4n | 2.5 | 2,008 | D4N | D | 293 | ki | = | 2.7 | nM | -8.568636 | BindingDB | IC50=0.83nM,Ki=2.7nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@@H]1C[N@@H+](CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 | 450.503 | -0.0004 | 105.14 | 6 | 30 | 3 | 4 | 0.56748 |
3d4n | 2.5 | 2,008 | D4N | A | 293 | ki | = | 2.7 | nM | -8.568636 | BindingDB | IC50=0.83nM,Ki=2.7nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@@H]1C[N@@H+](CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 | 450.503 | -0.0004 | 105.14 | 6 | 30 | 3 | 4 | 0.56748 |
3d4n | 2.5 | 2,008 | D4N | C | 293 | ki | = | 2.7 | nM | -8.568636 | BindingDB | IC50=0.83nM,Ki=2.7nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@@H]1C[N@@H+](CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 | 450.503 | -0.0004 | 105.14 | 6 | 30 | 3 | 4 | 0.56748 |
3d4n | 2.5 | 2,008 | D4N | B | 293 | ki | = | 2.7 | nM | -8.568636 | BindingDB | IC50=0.83nM,Ki=2.7nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@@H]1C[N@@H+](CC2(C(N)=O)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 | 450.503 | -0.0004 | 105.14 | 6 | 30 | 3 | 4 | 0.56748 |
3d4q | 2.8 | 2,008 | SM5 | A | 1 | ic50 | = | 0.03 | nM | -10.522879 | BindingDB | IC50=0.030000nM | P15056,P15056 | B-Raf proto-oncogene serine/threonine-protein kinase,B-Raf proto-oncogene serine/threonine-protein kinase | ON=C1CCc2cc(-c3cn(C4CC[NH2+]CC4)nc3-c3ccncc3)ccc21 | 374.468 | 2.6349 | 79.91 | 3 | 28 | 2 | 5 | 0.5463 |
3d4q | 2.8 | 2,008 | SM5 | B | 1 | ic50 | = | 0.03 | nM | -10.522879 | BindingDB | IC50=0.030000nM | P15056,P15056 | B-Raf proto-oncogene serine/threonine-protein kinase,B-Raf proto-oncogene serine/threonine-protein kinase | ON=C1CCc2cc(-c3cn(C4CC[NH2+]CC4)nc3-c3ccncc3)ccc21 | 374.468 | 2.6349 | 79.91 | 3 | 28 | 2 | 5 | 0.5463 |
3d4y | 1.52 | 2,008 | MVL | A | 1049 | ki | = | 2 | uM | -5.69897 | MOAD | Ki=2.0uM | Q24451 | Alpha-mannosidase 2 | OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nccn21 | 200.194 | -1.8147 | 98.74 | 1 | 14 | 4 | 6 | 0.427842 |
3d4z | 1.39 | 2,008 | GIM | A | 1048 | ki | = | 13 | uM | -4.886057 | MOAD | Ki=13.0uM | Q24451 | Alpha-mannosidase 2 | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]cc[n+]21 | 201.202 | -2.3956 | 100.59 | 1 | 14 | 5 | 4 | 0.32703 |
3d50 | 1.79 | 2,008 | OEV | A | 1048 | ki | = | 17 | uM | -4.769551 | MOAD | Ki=17.0uM | Q24451 | Alpha-mannosidase 2 | CCCCCCCC[NH2+][C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O | 288.408 | -0.7061 | 97.53 | 9 | 20 | 5 | 4 | 0.286024 |
3d51 | 1.43 | 2,008 | GOX | A | 1048 | ki | = | 70 | uM | -4.154902 | MOAD | Ki=70.0uM | Q24451 | Alpha-mannosidase 2 | OC[C@H]1NC(=NO)[C@H](O)[C@@H](O)[C@@H]1O | 192.171 | -3.1791 | 125.54 | 1 | 13 | 6 | 6 | 0.192058 |
3d52 | 1.6 | 2,008 | GHR | A | 1048 | ki | = | 520 | uM | -3.283997 | MOAD | Ki=520.0uM | Q24451 | Alpha-mannosidase 2 | O=C(Nc1ccc(Cl)cc1)ON=C1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 345.739 | -0.7512 | 143.64 | 3 | 23 | 6 | 7 | 0.31219 |
3d57 | 2.2 | 2,008 | 4HY | A | 500 | ic50 | = | 0.0407 | nM | -10.390406 | BindingDB | IC50=0.0407nM | P10828 | Thyroid hormone receptor beta | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
3d57 | 2.2 | 2,008 | 4HY | B | 500 | ic50 | = | 0.0407 | nM | -10.390406 | BindingDB | IC50=0.0407nM | P10828 | Thyroid hormone receptor beta | O=C([O-])Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 | 620.926 | 3.2907 | 69.59 | 4 | 21 | 1 | 4 | 0.533252 |
3d5f | 2.2 | 2,008 | L41 | B | 501 | kd | = | 0.43 | nM | -9.366532 | BindingDB | EC50=39nM,IC50=13nM,Kd=0.430000nM | Q03181 | Peroxisome proliferator-activated receptor delta | CCCc1c(OCCCOc2ccc(OCC(=O)[O-])cc2)ccc(C(C)=O)c1O | 401.435 | 2.5239 | 105.12 | 12 | 29 | 1 | 7 | 0.430276 |
3d5f | 2.2 | 2,008 | L41 | A | 501 | kd | = | 0.43 | nM | -9.366532 | BindingDB | EC50=39nM,IC50=13nM,Kd=0.430000nM | Q03181 | Peroxisome proliferator-activated receptor delta | CCCc1c(OCCCOc2ccc(OCC(=O)[O-])cc2)ccc(C(C)=O)c1O | 401.435 | 2.5239 | 105.12 | 12 | 29 | 1 | 7 | 0.430276 |
3d5m | 2.2 | 2,009 | 4MS | B | 579 | ic50 | < | 0.01 | uM | -8 | MOAD | ic50<0.01uM | P26663 | RNA-directed RNA polymerase | CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1 | 570.064 | 3.2889 | 133.21 | 6 | 37 | 2 | 6 | 0.548301 |
3d5m | 2.2 | 2,009 | 4MS | A | 579 | ic50 | < | 0.01 | uM | -8 | MOAD | ic50<0.01uM | P26663 | RNA-directed RNA polymerase | CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)c(Cl)c1 | 570.064 | 3.2889 | 133.21 | 6 | 37 | 2 | 6 | 0.548301 |
3d5q | 2.55 | 2,008 | T30 | A | 293 | ic50 | = | 1.6 | nM | -8.79588 | BindingDB | IC50=1.6nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)n1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CC1 | 405.395 | 5.6436 | 39.94 | 5 | 29 | 0 | 4 | 0.515686 |
3d5q | 2.55 | 2,008 | T30 | B | 1 | ic50 | = | 1.6 | nM | -8.79588 | BindingDB | IC50=1.6nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)n1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CC1 | 405.395 | 5.6436 | 39.94 | 5 | 29 | 0 | 4 | 0.515686 |
3d5q | 2.55 | 2,008 | T30 | C | 1 | ic50 | = | 1.6 | nM | -8.79588 | BindingDB | IC50=1.6nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)n1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CC1 | 405.395 | 5.6436 | 39.94 | 5 | 29 | 0 | 4 | 0.515686 |
3d5q | 2.55 | 2,008 | T30 | D | 1 | ic50 | = | 1.6 | nM | -8.79588 | BindingDB | IC50=1.6nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | CC(C)n1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(F)cc2)CC1 | 405.395 | 5.6436 | 39.94 | 5 | 29 | 0 | 4 | 0.515686 |
3d6d | 2.4 | 2,008 | LRG | A | 1 | ec50 | = | 550 | nM | -6.259637 | BindingDB | EC50=550nM | P37231 | Peroxisome proliferator-activated receptor gamma | O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1 | 317.364 | 3.0936 | 49.36 | 6 | 24 | 0 | 3 | 0.701768 |
3d6p | 1.6 | 2,009 | U2S | A | 125 | ki | = | 179 | uM | -3.747147 | MOAD | Ki=179.0uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@@H](C[NH+]3CCOCC3)[C@H](O)[C@H]2O)c(=O)[nH]1 | 314.318 | -3.9291 | 118.22 | 3 | 22 | 4 | 7 | 0.452515 |
3d6q | 1.6 | 2,009 | U3S | A | 127 | ki | = | 172 | uM | -3.764472 | MOAD | Ki=172.0uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@@H](C[NH+]3CCCCC3)[C@H](O)[C@H]2O)c(=O)[nH]1 | 312.346 | -2.7754 | 108.99 | 3 | 22 | 4 | 6 | 0.4829 |
3d76 | 1.9 | 2,009 | NBB | A | 121 | kd | = | 23 | nM | -7.638272 | MOAD | Kd=23.0nM | Q9U9J6 | Pheromone-binding protein ASP1 | CCCCNS(=O)(=O)c1ccccc1 | 213.302 | 1.765 | 46.17 | 5 | 14 | 1 | 2 | 0.757559 |
3d78 | 1.6 | 2,009 | NBB | A | 120 | kd | = | 23 | nM | -7.638272 | MOAD | Kd=23.0nM | Q9U9J6 | Pheromone-binding protein ASP1 | CCCCNS(=O)(=O)c1ccccc1 | 213.302 | 1.765 | 46.17 | 5 | 14 | 1 | 2 | 0.757559 |
3d78 | 1.6 | 2,009 | NBB | B | 121 | kd | = | 23 | nM | -7.638272 | MOAD | Kd=23.0nM | Q9U9J6 | Pheromone-binding protein ASP1 | CCCCNS(=O)(=O)c1ccccc1 | 213.302 | 1.765 | 46.17 | 5 | 14 | 1 | 2 | 0.757559 |
3d78 | 1.6 | 2,009 | NBB | B | 120 | kd | = | 23 | nM | -7.638272 | MOAD | Kd=23.0nM | Q9U9J6 | Pheromone-binding protein ASP1 | CCCCNS(=O)(=O)c1ccccc1 | 213.302 | 1.765 | 46.17 | 5 | 14 | 1 | 2 | 0.757559 |
3d7b | 1.6 | 2,009 | U4S | A | 127 | ki | = | 203 | uM | -3.692504 | MOAD | Ki=203.0uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@@H](C[NH+]3CCCC3)[C@H](O)[C@H]2O)c(=O)[nH]1 | 298.319 | -3.1655 | 108.99 | 3 | 21 | 4 | 6 | 0.470778 |
3d7d | 1.69 | 2,008 | FBD | A | 1 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](NC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)[O-])C(=O)[O-] | 399.376 | -2.8748 | 161.52 | 11 | 27 | 2 | 8 | 0.401068 |
3d7f | 1.54 | 2,008 | YBY | A | 1 | ic50 | = | 0.5 | nM | -9.30103 | MOAD | ic50=0.5nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](NC(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)[O-])C(=O)[O-] | 477.187 | -3.3944 | 181.75 | 9 | 26 | 3 | 8 | 0.307879 |
3d7g | 1.75 | 2,008 | MUD | A | 1 | ic50 | = | 17 | nM | -7.769551 | MOAD | ic50=17.0nM | Q04609 | Glutamate carboxypeptidase 2 | CSC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 305.288 | -4.5843 | 161.52 | 9 | 20 | 2 | 8 | 0.429804 |
3d7h | 1.55 | 2,008 | YC2 | A | 1 | ic50 | = | 0.06 | nM | -10.221849 | MOAD | ic50=0.06nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)[O-])C(=O)[O-] | 546.294 | -2.7424 | 190.62 | 13 | 31 | 3 | 8 | 0.175341 |
3d7z | 2.1 | 2,008 | GK5 | A | 401 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cc1 | 348.446 | 3.69402 | 58.2 | 6 | 26 | 2 | 2 | 0.836277 |
3d83 | 1.9 | 2,008 | GK6 | A | 401 | ki | = | 4.4 | nM | -8.356547 | MOAD | Ki=4.4nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1 | 470.573 | 4.28572 | 83.56 | 7 | 35 | 2 | 5 | 0.538425 |
3d8w | 1.7 | 2,009 | D8W | A | 301 | ki | = | 7 | nM | -8.154902 | MOAD | Ki=7.0nM | P00918 | Carbonic anhydrase II | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 320.377 | -0.0137 | 132.11 | 4 | 19 | 2 | 7 | 0.813675 |
3d8y | 1.72 | 2,009 | T3S | A | 127 | ki | = | 396 | uM | -3.402305 | MOAD | Ki=396.0uM | P61823 | Ribonuclease pancreatic | Cc1cn([C@H]2C[C@H](O)[C@@H](C[NH+]3CCCCC3)O2)c(=O)[nH]c1=O | 310.374 | -1.43778 | 88.76 | 3 | 22 | 3 | 5 | 0.638058 |
3d8z | 1.98 | 2,009 | TXS | A | 125 | ki | = | 423 | uM | -3.37366 | MOAD | Ki=423.0uM | P61823 | Ribonuclease pancreatic | Cc1cn([C@@H]2C[C@@H](O)[C@H](C[NH+]3CCCC3)O2)c(=O)[nH]c1=O | 296.347 | -1.82788 | 88.76 | 3 | 21 | 3 | 5 | 0.612217 |
3d91 | 2.2 | 2,008 | REM | A | 350 | kd | = | 131 | pM | -9.882729 | MOAD | Kd=131.0pM | P00797,P00797 | Renin,Renin | CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1 | 630.852 | 3.0962 | 161.48 | 15 | 44 | 5 | 7 | 0.202061 |
3d91 | 2.2 | 2,008 | REM | B | 350 | kd | = | 131 | pM | -9.882729 | MOAD | Kd=131.0pM | P00797 | Renin | CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1 | 630.852 | 3.0962 | 161.48 | 15 | 44 | 5 | 7 | 0.202061 |
3d94 | 2.3 | 2,008 | D94 | A | 1 | ki | = | 157 | nM | -6.8041 | MOAD | Ki=157.0nM | P08069 | Insulin-like growth factor 1 receptor beta chain | C[NH+]1CCN([C@H]2C[C@@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4)c4c(N)nccn43)C2)CC1 | 490.635 | 3.27 | 76.78 | 4 | 37 | 2 | 6 | 0.404468 |
3d9f | 2.2 | 2,009 | N6C | A | 600 | ki | = | 130 | mM | -0.886057 | MOAD | Ki=130.0mM | Q8X1D8,Q8X1D8 | Nitroalkane oxidase,Nitroalkane oxidase | CCCCCC[N+](=O)[O-] | 131.175 | 1.8434 | 43.14 | 5 | 9 | 0 | 2 | 0.32437 |
3d9f | 2.2 | 2,009 | N6C | D | 600 | ki | = | 130 | mM | -0.886057 | MOAD | Ki=130.0mM | Q8X1D8,Q8X1D8 | Nitroalkane oxidase,Nitroalkane oxidase | CCCCCC[N+](=O)[O-] | 131.175 | 1.8434 | 43.14 | 5 | 9 | 0 | 2 | 0.32437 |
3d9f | 2.2 | 2,009 | N6C | B | 600 | ki | = | 130 | mM | -0.886057 | MOAD | Ki=130.0mM | Q8X1D8,Q8X1D8 | Nitroalkane oxidase,Nitroalkane oxidase | CCCCCC[N+](=O)[O-] | 131.175 | 1.8434 | 43.14 | 5 | 9 | 0 | 2 | 0.32437 |
3d9f | 2.2 | 2,009 | N6C | C | 600 | ki | = | 130 | mM | -0.886057 | MOAD | Ki=130.0mM | Q8X1D8,Q8X1D8 | Nitroalkane oxidase,Nitroalkane oxidase | CCCCCC[N+](=O)[O-] | 131.175 | 1.8434 | 43.14 | 5 | 9 | 0 | 2 | 0.32437 |
3d9u | 2.3 | 2,008 | ALA-GLN | B | 1-6 | kd | = | 85 | nM | -7.070581 | MOAD | Kd=85.0nM | Q13490 | Baculoviral IAP repeat-containing protein 2 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)[NH3+])C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] | 597.714 | -3.7156 | 247.57 | 16 | 42 | 6 | 8 | 0.102979 |
3d9v | 3.3 | 2,008 | H52 | B | 416 | ki | = | 6 | nM | -8.221849 | BindingDB | Ki=6nM,IC50=30nM | Q13464 | Rho-associated protein kinase 1 | Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12 | 320.438 | 0.88952 | 66.88 | 2 | 22 | 1 | 3 | 0.893472 |
3d9v | 3.3 | 2,008 | H52 | A | 416 | ki | = | 6 | nM | -8.221849 | BindingDB | Ki=6nM,IC50=30nM | Q13464 | Rho-associated protein kinase 1 | Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12 | 320.438 | 0.88952 | 66.88 | 2 | 22 | 1 | 3 | 0.893472 |
3d9z | 1.65 | 2,009 | D9Z | A | 263 | ki | = | 2 | nM | -8.69897 | MOAD | Ki=2.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1 | 275.742 | 1.5059 | 85.94 | 2 | 16 | 1 | 5 | 0.899922 |
3da9 | 1.8 | 2,009 | 44U | B | 1 | kd | = | 3.1 | uM | -5.508638 | MOAD | Kd=3.1uM | P00734,P00734 | Thrombin light chain,Thrombin heavy chain | CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1 | 380.512 | 1.9462 | 77.05 | 7 | 28 | 2 | 2 | 0.770157 |
3daj | 2.0 | 2,008 | FXG | A | 1 | ic50 | = | 2.9 | uM | -5.537602 | MOAD | ic50=2.9uM | P97477 | serine/threonine kinase 6 | CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1 | 423.521 | 3.4938 | 124.69 | 12 | 31 | 4 | 6 | 0.330564 |
3dat | 2.3 | 2,009 | MTX | A | 201 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | Q81R22 | Dihydrofolate reductase | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
3dau | 1.5 | 2,009 | MTX | A | 201 | ic50 | = | 8.8 | nM | -8.055517 | BindingDB | IC50=8.8nM,EC50=1nM | P0ABQ4 | Dihydrofolate reductase | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
3daz | 1.6 | 2,009 | MZM | A | 263 | ki | = | 11.8 | nM | -7.928118 | MOAD | Ki=11.8nM | P00918 | Carbonic anhydrase 2 | CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C | 236.278 | -1.4238 | 107.41 | 1 | 14 | 1 | 6 | 0.64491 |
3dbs | 2.8 | 2,008 | GD9 | A | 1 | kd | = | 48 | nM | -7.318759 | BindingDB | IC50=13nM,Ki=41.8nM,Kd=48nM | P48736 | Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | CS(=O)(=O)N1CC[NH+](Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 | 514.657 | 0.7313 | 108.75 | 5 | 35 | 2 | 8 | 0.404258 |
3dbu | 1.7 | 2,009 | D8W | A | 301 | ki | = | 8.8 | nM | -8.055517 | MOAD | Ki=8.8nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccccc2)s1 | 320.377 | -0.0137 | 132.11 | 4 | 19 | 2 | 7 | 0.813675 |
3dc3 | 1.7 | 2,009 | AZM | A | 263 | ki | = | 4.9 | nM | -8.309804 | MOAD | Ki=4.9nM | P00918 | Carbonic anhydrase 2 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3dcc | 1.6 | 2,009 | D9Z | A | 263 | ki | = | 1.1 | nM | -8.958607 | MOAD | Ki=1.1nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1 | 275.742 | 1.5059 | 85.94 | 2 | 16 | 1 | 5 | 0.899922 |
3dcr | 1.4 | 2,008 | KVS | B | 101 | ic50 | = | 6.3 | nM | -8.200659 | MOAD | ic50=6.3nM | O38732,O38732 | Chemical analogue HIV-1 protease,Chemical analogue HIV-1 protease | CCCC[C@H](CC(O)(O)[C@H](CCCC)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O | 802.008 | -3.8808 | 356.01 | 29 | 56 | 13 | 10 | 0.014956 |
3dcs | 1.8 | 2,009 | MZM | A | 263 | ki | = | 11.4 | nM | -7.943095 | MOAD | Ki=11.4nM | P00918 | Carbonic anhydrase 2 | CC(=O)N=c1sc(S(N)(=O)=O)nn1C | 236.278 | -1.4238 | 107.41 | 1 | 14 | 1 | 6 | 0.64491 |
3dct | 2.5 | 2,008 | 064 | A | 1 | ic50 | = | 20 | nM | -7.69897 | BindingDB | EC50=65nM,IC50=20nM | Q96RI1 | Bile acid receptor | CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)[O-])c2)c(Cl)c1 | 541.838 | 7.5381 | 75.39 | 8 | 36 | 0 | 5 | 0.215422 |
3dcu | 2.95 | 2,008 | O62 | A | 1 | ec50 | = | 68 | nM | -7.167491 | BindingDB | EC50=68nM | Q96RI1 | Bile acid receptor | CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3c(C(=O)[O-])cccc3c2)cc1 | 531.415 | 7.5345 | 75.39 | 7 | 37 | 0 | 5 | 0.217008 |
3dcw | 1.5 | 2,009 | EZL | A | 301 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | P00918 | Carbonic anhydrase 2 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
3dd0 | 1.48 | 2,009 | EZL | A | 301 | ki | < | 1 | nM | -9 | MOAD | Ki<1.0nM | P00918 | Carbonic anhydrase 2 | CCOc1ccc2nc(S(N)(=O)=O)sc2c1 | 258.324 | 1.3424 | 82.28 | 3 | 16 | 1 | 5 | 0.900283 |
3dd1 | 2.57 | 2,009 | 25D | A | 905 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10nM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@](C)(C(=O)[O-])C2CCCCC2)c(C)c1 | 500.619 | 5.22776 | 110.36 | 6 | 37 | 3 | 4 | 0.43048 |
3dd1 | 2.57 | 2,009 | 25D | B | 906 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10nM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@](C)(C(=O)[O-])C2CCCCC2)c(C)c1 | 500.619 | 5.22776 | 110.36 | 6 | 37 | 3 | 4 | 0.43048 |
3dd8 | 1.9 | 2,008 | 2C7 | A | 300 | ki | = | 14 | nM | -7.853872 | MOAD | Ki=14.0nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2 | 371.48 | 2.7576 | 103.53 | 4 | 24 | 1 | 5 | 0.819713 |
3dda | 1.5 | 2,008 | GLN-NH2 | B | 197-203 | ic50 | = | 132.9 | uM | -3.876475 | MOAD | ic50=132.9uM | P0DPI1 | Botulinum neurotoxin A light chain | CSCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCC(N)=O)[C@@H](C)O)C(N)=O | 735.934 | -8.2187 | 370.83 | 26 | 50 | 13 | 9 | 0.022467 |
3ddb | 1.6 | 2,008 | ARG-NH2 | B | 197-203 | ic50 | = | 94.9 | uM | -4.022734 | MOAD | ic50=94.9uM | P0DPI1 | Botulinum neurotoxin A light chain | CSCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])[C@@H](C)O)C(N)=O | 765 | -10.0406 | 391.38 | 27 | 52 | 15 | 8 | 0.021066 |
3ddf | 1.2 | 2,008 | GB6 | A | 4001 | ki | = | 67 | uM | -4.173925 | MOAD | Ki=67.0uM | Q24451 | alpha-mannosidase 2 | O=C1N[C@H](C[NH2+][C@@H](CO)c2ccccc2)[C@@H](O)[C@H]1O | 267.305 | -2.4964 | 106.4 | 5 | 19 | 5 | 4 | 0.40654 |
3ddg | 1.74 | 2,008 | GB7 | A | 5001 | ki | = | 1 | uM | -6 | MOAD | Ki=1.0uM | Q24451 | alpha-mannosidase 2 | CN1C(=O)[C@H](O)[C@H](O)[C@H]1C[NH2+][C@@H](CO)c1ccccc1 | 281.332 | -2.1542 | 97.61 | 5 | 20 | 4 | 4 | 0.494346 |
3ddp | 2.7 | 2,008 | RC8 | A | 299 | ic50 | = | 62 | nM | -7.207608 | BindingDB | IC50=62nM | P24941 | Cell division protein kinase 2 | CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1 | 431.544 | 4.2641 | 100.78 | 9 | 32 | 3 | 8 | 0.363859 |
3ddp | 2.7 | 2,008 | RC8 | C | 299 | ic50 | = | 62 | nM | -7.207608 | BindingDB | IC50=62nM | P24941 | Cell division protein kinase 2 | CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1 | 431.544 | 4.2641 | 100.78 | 9 | 32 | 3 | 8 | 0.363859 |
3ddq | 1.8 | 2,008 | RRC | A | 299 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | P24941 | Cell division protein kinase 2 | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | 354.458 | 3.2021 | 87.89 | 8 | 26 | 3 | 7 | 0.575672 |
3ddq | 1.8 | 2,008 | RRC | C | 299 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | P24941 | Cell division protein kinase 2 | CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 | 354.458 | 3.2021 | 87.89 | 8 | 26 | 3 | 7 | 0.575672 |
3dds | 1.8 | 2,009 | 26B | B | 906 | ic50 | = | 506 | nM | -6.295849 | MOAD | ic50=506.0nM | P06737 | Glycogen phosphorylase, liver form | Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C)c(C)c1 | 504.607 | 4.46096 | 119.59 | 7 | 37 | 3 | 5 | 0.438849 |
3dds | 1.8 | 2,009 | 26B | A | 905 | ic50 | = | 506 | nM | -6.295849 | MOAD | ic50=506.0nM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C)c(C)c1 | 504.607 | 4.46096 | 119.59 | 7 | 37 | 3 | 5 | 0.438849 |
3dds | 1.8 | 2,009 | 26B | B | 905 | ic50 | = | 506 | nM | -6.295849 | MOAD | ic50=506.0nM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC(C)(C)C)c(C)c1 | 504.607 | 4.46096 | 119.59 | 7 | 37 | 3 | 5 | 0.438849 |
3ddu | 1.56 | 2,008 | 552 | A | 901 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | P48147 | Prolyl endopeptidase | O=C([C@@H]1C=Cc2c(Cl)nc(OCc3ccc(F)cc3)c(=O)n21)N1CCCC1 | 389.814 | 2.8051 | 64.43 | 4 | 27 | 0 | 5 | 0.806208 |
3ddw | 1.9 | 2,009 | 055 | A | 905 | ic50 | = | 1,067 | nM | -5.971836 | MOAD | ic50=1067.0nM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)[O-])c1ccccc1 | 486.935 | 4.66662 | 110.36 | 6 | 35 | 3 | 4 | 0.367618 |
3ddw | 1.9 | 2,009 | 055 | B | 906 | ic50 | = | 1,067 | nM | -5.971836 | MOAD | ic50=1067.0nM | P06737,P06737 | Glycogen phosphorylase, liver form,Glycogen phosphorylase, liver form | Cc1cccc(Cl)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)[O-])c1ccccc1 | 486.935 | 4.66662 | 110.36 | 6 | 35 | 3 | 4 | 0.367618 |
3deh | 2.5 | 2,008 | RXA | C | 300 | ic50 | = | 149 | nM | -6.826814 | MOAD | ic50=149.0nM | P42574,P42574 | Caspase-3,Caspase-3 | O=C1NC(=O)c2ccccc2C1=O | 175.143 | 0.1393 | 63.24 | 0 | 13 | 1 | 3 | 0.450251 |
3dei | 2.8 | 2,008 | RXB | C | 300 | ic50 | = | 40 | nM | -7.39794 | BindingDB | IC50=40nM | P42574,P42574,P42574 | Caspase-3,Caspase-3,Caspase-3 | CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1ccccc1 | 366.329 | 1.3822 | 118.64 | 4 | 27 | 2 | 6 | 0.479385 |
3dek | 2.4 | 2,008 | RXD | A | 300 | ic50 | = | 27 | nM | -7.568636 | MOAD | ic50=27.0nM | P42574,P42574 | Caspase-3,Caspase-3 | O=C(CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O)Nc1cccc(OCCF)c1 | 427.388 | 1.845 | 130.67 | 8 | 31 | 3 | 6 | 0.435343 |
3dfr | 1.7 | 1,982 | MTX | A | 164 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P00381 | DIHYDROFOLATE REDUCTASE | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 | 452.431 | -2.401 | 216.2 | 9 | 33 | 3 | 12 | 0.30942 |
3dgl | 1.8 | 2,009 | ATP | A | 81 | kd | = | 250 | nM | -6.60206 | MOAD | Kd=250.0nM | null | null | 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 |
3dgo | 2.5 | 2,009 | ATP | A | 82 | kd | = | 180 | nM | -6.744727 | MOAD | Kd=180.0nM | null | null | 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 |
3dgq | 1.6 | 2,009 | EAA | A | 211 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | P09211,P09211 | Glutathione S-transferase P,Glutathione S-transferase P | C=C(CC)C(=O)c1ccc(OCC(=O)[O-])c(Cl)c1Cl | 302.133 | 2.271 | 66.43 | 6 | 19 | 0 | 4 | 0.597004 |
3dhk | 1.73 | 2,009 | 23U | H | 1601 | ki | = | 47 | nM | -7.327902 | MOAD | Ki=47.0nM | 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 |
3dje | 1.6 | 2,008 | FSA | A | 501 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P78573 | Fructosyl amine: oxygen oxidoreductase | O=C([O-])CSC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O | 253.252 | -3.729 | 130.28 | 4 | 16 | 4 | 8 | 0.402078 |
3dje | 1.6 | 2,008 | FSA | B | 501 | ki | = | 5 | uM | -5.30103 | MOAD | Ki=5.0uM | P78573 | Fructosyl amine: oxygen oxidoreductase | O=C([O-])CSC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O | 253.252 | -3.729 | 130.28 | 4 | 16 | 4 | 8 | 0.402078 |
3djf | 2.302 | 2,009 | BC3 | B | 289 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | Q9BMI9,Q9BMI9 | Purine-nucleoside phosphorylase,Purine-nucleoside phosphorylase | Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1 | 241.254 | 0.8192 | 100.45 | 2 | 18 | 3 | 4 | 0.617883 |
3djf | 2.302 | 2,009 | BC3 | C | 290 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | Q9BMI9,Q9BMI9 | Purine-nucleoside phosphorylase,Purine-nucleoside phosphorylase | Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1 | 241.254 | 0.8192 | 100.45 | 2 | 18 | 3 | 4 | 0.617883 |
3djf | 2.302 | 2,009 | BC3 | A | 290 | ic50 | = | 0.8 | uM | -6.09691 | MOAD | ic50=0.8uM | Q9BMI9,Q9BMI9 | Purine-nucleoside phosphorylase,Purine-nucleoside phosphorylase | Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1 | 241.254 | 0.8192 | 100.45 | 2 | 18 | 3 | 4 | 0.617883 |
3djk | 1.0 | 2,008 | G55 | B | 401 | ki | = | 26 | pM | -10.585027 | MOAD | Ki=26.0pM | P03367,P03367 | Protease,Protease | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOCOC2)cc1 | 550.674 | 2.8033 | 123.63 | 12 | 38 | 2 | 8 | 0.413634 |
3djo | 1.6 | 2,009 | U2P | A | 125 | ki | = | 40.8 | uM | -4.38934 | MOAD | Ki=40.8uM | P00669,P00669 | Seminal ribonuclease,Seminal ribonuclease | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1 | 322.166 | -3.9989 | 176.97 | 4 | 21 | 3 | 10 | 0.465877 |
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