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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3b68 | 1.9 | 2,008 | B68 | A | 1 | ki | = | 4 | nM | -8.39794 | BindingDB | Ki=4nM | P10275 | Androgen receptor | CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1 | 441.362 | 3.3405 | 130.8 | 7 | 31 | 3 | 6 | 0.446248 |
3b7i | 1.75 | 2,007 | PLU | A | 500 | ki | = | 1.5 | uM | -5.823909 | MOAD | Ki=1.5uM | Q01693 | Bacterial leucyl aminopeptidase | CC(C)C[C@H]([NH3+])P(=O)([O-])[O-] | 166.137 | -1.4858 | 90.83 | 3 | 10 | 1 | 3 | 0.517788 |
3b7i | 1.75 | 2,007 | LEU | A | 604 | ki | = | 65 | uM | -4.187087 | MOAD | Ki=65.0uM | Q01693 | Bacterial leucyl aminopeptidase | CC(C)C[C@H]([NH3+])C(=O)[O-] | 131.175 | -1.6071 | 67.77 | 3 | 9 | 1 | 2 | 0.50056 |
3b7j | 2.4 | 2,008 | JUG | B | 163 | ki | = | 6.8 | uM | -5.167491 | MOAD | Ki=6.8uM | Q5G940,Q5G940 | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase | O=C1C=CC(=O)c2c(O)cccc21 | 174.155 | 1.3274 | 54.37 | 0 | 13 | 1 | 3 | 0.645014 |
3b7j | 2.4 | 2,008 | JUG | C | 162 | ki | = | 6.8 | uM | -5.167491 | MOAD | Ki=6.8uM | Q5G940,Q5G940 | (3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase | O=C1C=CC(=O)c2c(O)cccc21 | 174.155 | 1.3274 | 54.37 | 0 | 13 | 1 | 3 | 0.645014 |
3b7l | 1.95 | 2,007 | M0N | A | 901 | ic50 | = | 3 | nM | -8.522879 | BindingDB | IC50=3nM | P14324 | Farnesyl pyrophosphate synthetase | O=P([O-])([O-])C(O)(Cc1cnc2ccccn12)P(=O)([O-])[O-] | 318.118 | -2.6497 | 163.91 | 4 | 20 | 1 | 9 | 0.59696 |
3b7r | 1.811 | 2,008 | BIR | L | 1001 | ki | = | 20 | nM | -7.69897 | MOAD | Ki=20.0nM | P09960 | Leukotriene A-4 hydrolase | C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[P@@](=O)([O-])[C@H](C)[NH3+])C(=O)[O-] | 417.422 | -0.0068 | 137 | 9 | 29 | 2 | 5 | 0.553191 |
3b7u | 1.9 | 2,008 | KEL | X | 707 | ki | = | 10 | nM | -8 | BindingDB | IC50=5nM,Ki=10nM | P09960 | Leukotriene A-4 hydrolase | C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)[O-] | 293.299 | -1.0046 | 118.56 | 7 | 21 | 3 | 5 | 0.439742 |
3b8i | 1.9 | 2,008 | OXL | B | 288 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | Q9HUU1 | PA4872 oxaloacetate decarboxylase | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
3b8i | 1.9 | 2,008 | OXL | C | 288 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | Q9HUU1 | PA4872 oxaloacetate decarboxylase | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
3b8i | 1.9 | 2,008 | OXL | D | 288 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | Q9HUU1 | PA4872 oxaloacetate decarboxylase | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
3b8i | 1.9 | 2,008 | OXL | E | 288 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | Q9HUU1 | PA4872 oxaloacetate decarboxylase | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
3b8i | 1.9 | 2,008 | OXL | F | 288 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | Q9HUU1 | PA4872 oxaloacetate decarboxylase | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
3b8i | 1.9 | 2,008 | OXL | A | 288 | ki | = | 4 | uM | -5.39794 | MOAD | Ki=4.0uM | Q9HUU1 | PA4872 oxaloacetate decarboxylase | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
3b8q | 2.75 | 2,008 | 900 | A | 501 | ic50 | = | 0.48 | nM | -9.318759 | BindingDB | IC50=0.480000nM | P35968,P35968 | Vascular endothelial growth factor receptor 2,Vascular endothelial growth factor receptor 2 | COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC | 484.939 | 7.1032 | 69.68 | 6 | 35 | 1 | 5 | 0.278049 |
3b8q | 2.75 | 2,008 | 900 | B | 502 | ic50 | = | 0.48 | nM | -9.318759 | BindingDB | IC50=0.480000nM | P35968 | Vascular endothelial growth factor receptor 2 | COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC | 484.939 | 7.1032 | 69.68 | 6 | 35 | 1 | 5 | 0.278049 |
3b8r | 2.7 | 2,008 | 887 | A | 201 | ic50 | = | 0.6 | nM | -9.221849 | BindingDB | IC50=0.600000nM | P35968 | Vascular endothelial growth factor receptor 2 | COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC | 414.461 | 5.0897 | 69.68 | 6 | 31 | 1 | 5 | 0.475924 |
3b8r | 2.7 | 2,008 | 887 | B | 202 | ic50 | = | 0.6 | nM | -9.221849 | BindingDB | IC50=0.600000nM | P35968 | Vascular endothelial growth factor receptor 2 | COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC | 414.461 | 5.0897 | 69.68 | 6 | 31 | 1 | 5 | 0.475924 |
3b8z | 1.4 | 2,007 | 294 | A | 801 | ic50 | = | 0.29 | uM | -6.537602 | MOAD | ic50=0.29uM | Q9UNA0 | protein ADAMTS-5 | O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1 | 445.415 | 3.326 | 101.93 | 5 | 30 | 2 | 6 | 0.540883 |
3b8z | 1.4 | 2,007 | 294 | B | 801 | ic50 | = | 0.29 | uM | -6.537602 | MOAD | ic50=0.29uM | Q9UNA0,Q9UNA0 | protein ADAMTS-5,protein ADAMTS-5 | O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCOCC1 | 445.415 | 3.326 | 101.93 | 5 | 30 | 2 | 6 | 0.540883 |
3b92 | 2.0 | 2,007 | 440 | A | 501 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P78536 | ADAM 17 | CC#CCOc1ccc(S(=O)(=O)CCCS)cc1 | 284.402 | 2.1823 | 43.37 | 6 | 18 | 1 | 4 | 0.64302 |
3b9g | 1.4 | 2,008 | IMH | A | 501 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | Q9GPQ4 | IAG-nucleoside hydrolase | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
3b9g | 1.4 | 2,008 | IMH | B | 502 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | Q9GPQ4 | IAG-nucleoside hydrolase | O=c1[nH]cnc2c([C@@H]3[NH2+][C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12 | 267.265 | -3.048 | 138.84 | 2 | 19 | 6 | 5 | 0.343065 |
3b9l | 2.6 | 2,008 | AZZ | A | 1009 | kd | = | 0.44 | nM | -9.356547 | BindingDB | Kd=0.440000nM | P02768 | Serum albumin | Cc1cn([C@H]2C[C@H](N=[N+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O | 268.253 | -0.95621 | 134.63 | 3 | 19 | 3 | 7 | 0.480439 |
3b9m | 2.7 | 2,008 | AZZ | A | 1009 | kd | = | 0.44 | nM | -9.356547 | BindingDB | Kd=0.440000nM | P02768 | Serum albumin | Cc1cn([C@H]2C[C@H](N=[N+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O | 268.253 | -0.95621 | 134.63 | 3 | 19 | 3 | 7 | 0.480439 |
3bc3 | 2.2 | 2,008 | OPT | B | 400 | ki | = | 0.155 | uM | -6.809668 | MOAD | Ki=0.155uM | P07711 | Cathepsin L heavy and light chains | NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 | 829.06 | 3.0347 | 200.27 | 22 | 60 | 8 | 6 | 0.029586 |
3bc3 | 2.2 | 2,008 | OPT | A | 300 | ki | = | 0.155 | uM | -6.809668 | MOAD | Ki=0.155uM | P07711,P07711 | Cathepsin L heavy and light chains,Cathepsin L heavy and light chains | NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CSCc1ccccc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1 | 829.06 | 3.0347 | 200.27 | 22 | 60 | 8 | 6 | 0.029586 |
3bc4 | 1.82 | 2,008 | LLG | A | 2501 | ki | = | 4.5 | uM | -5.346787 | MOAD | Ki=4.5uM | P04587 | protease | [NH3+]CCOC(=O)Cc1cccc2ccccc12 | 230.287 | 1.1674 | 53.94 | 4 | 17 | 1 | 2 | 0.801459 |
3bc4 | 1.82 | 2,008 | LLG | A | 2502 | ki | = | 4.5 | uM | -5.346787 | MOAD | Ki=4.5uM | P04587 | protease | [NH3+]CCOC(=O)Cc1cccc2ccccc12 | 230.287 | 1.1674 | 53.94 | 4 | 17 | 1 | 2 | 0.801459 |
3bc5 | 2.27 | 2,008 | ZAA | A | 1 | ic50 | = | 0.005 | uM | -8.30103 | MOAD | ic50=0.005uM | P37231 | Peroxisome proliferator-activated receptor gamma | Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)[O-])c1 | 493.543 | 3.73542 | 106.1 | 10 | 37 | 0 | 8 | 0.291774 |
3bcs | 2.0 | 2,008 | CJB | A | 998 | ki | = | 6,100 | nM | -5.21467 | BindingDB | Ki=6100nM | P00489 | Glycogen phosphorylase, muscle form | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]1 | 274.229 | -3.491 | 145.01 | 2 | 19 | 5 | 8 | 0.376087 |
3bd7 | 1.9 | 2,008 | CKB | A | 940 | ic50 | = | 6,600 | nM | -5.180456 | BindingDB | IC50=6600nM | P00489 | Glycogen phosphorylase, muscle form | Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O | 288.256 | -3.18258 | 145.01 | 2 | 20 | 5 | 8 | 0.385459 |
3bd7 | 1.9 | 2,008 | CKB | A | 998 | ic50 | = | 6,600 | nM | -5.180456 | BindingDB | IC50=6600nM | P00489 | Glycogen phosphorylase, muscle form | Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O | 288.256 | -3.18258 | 145.01 | 2 | 20 | 5 | 8 | 0.385459 |
3bd8 | 2.1 | 2,008 | C3B | A | 998 | ki | = | 7,700 | nM | -5.113509 | BindingDB | Ki=7700nM | P00489 | Glycogen phosphorylase, muscle form | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1 | 273.245 | -3.2021 | 151.06 | 2 | 19 | 5 | 9 | 0.37762 |
3be2 | 1.75 | 2,008 | RAJ | A | 501 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P35968 | Vascular endothelial growth factor receptor 2 | Cc1ccc(C(=O)Nc2cc(CCC[NH+](C)C)cc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1 | 535.594 | 4.93882 | 84.24 | 9 | 39 | 3 | 5 | 0.2829 |
3be9 | 2.0 | 2,008 | P04 | A | 501 | ki | = | 24 | nM | -7.619789 | MOAD | Ki=24.0nM | P28523 | Casein kinase II subunit alpha | O=C1CCCCc2cnn3c(NC4CC4)nc(nc23)Nc2cccc(c2)N1 | 363.425 | 3.1071 | 96.24 | 2 | 27 | 3 | 7 | 0.647367 |
3bea | 2.02 | 2,008 | IXH | A | 923 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | null | null | C[C@@H]1CN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(-c5ccc6c(c5)CCC6)c4n3)cc2)C[C@H](C)[NH2+]1 | 510.622 | 2.2723 | 122.75 | 5 | 38 | 3 | 7 | 0.378627 |
3bel | 2.3 | 2,008 | POX | A | 1 | ic50 | = | 0.014 | uM | -7.853872 | MOAD | ic50=0.014uM | P00533 | Epidermal growth factor receptor | COCCON=Cc1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1 | 435.463 | 3.3364 | 112.47 | 9 | 32 | 2 | 9 | 0.235521 |
3bet | 1.85 | 2,008 | CTF | A | 264 | ic50 | = | 1.5 | uM | -5.823909 | MOAD | ic50=1.5uM | P00918 | Carbonic anhydrase 2 | COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12 | 404.532 | 3.66348 | 102.41 | 4 | 28 | 1 | 5 | 0.824787 |
3bex | 1.51 | 2,008 | PAU | A | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bex | 1.51 | 2,008 | PAU | D | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bex | 1.51 | 2,008 | PAU | F | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bex | 1.51 | 2,008 | PAU | C | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bex | 1.51 | 2,008 | PAU | B | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bex | 1.51 | 2,008 | PAU | E | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bf1 | 2.3 | 2,008 | PAU | A | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bf1 | 2.3 | 2,008 | PAU | B | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bf1 | 2.3 | 2,008 | PAU | C | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bf1 | 2.3 | 2,008 | PAU | D | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bf1 | 2.3 | 2,008 | PAU | E | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bf1 | 2.3 | 2,008 | PAU | F | 248 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | Q9WZY5,Q9WZY5 | Type III pantothenate kinase,Type III pantothenate kinase | CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | 218.229 | -2.378 | 109.69 | 6 | 15 | 3 | 5 | 0.461012 |
3bf6 | 2.5 | 2,007 | SVR | H | 301 | ic50 | = | 40 | uM | -4.39794 | MOAD | ic50=40.0uM | P00734,P00734 | Thrombin, HEAVY CHAIN,Thrombin, LIGHT CHAIN | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3C)c2)c1 | 1,291.254 | 4.68764 | 500.73 | 16 | 86 | 6 | 23 | 0.071454 |
3bft | 2.27 | 2,008 | S2P | A | 1009 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cc1nsnc1O)C(=O)[O-] | 189.196 | -2.8534 | 113.78 | 3 | 12 | 2 | 6 | 0.530768 |
3bft | 2.27 | 2,008 | S2P | B | 1440 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cc1nsnc1O)C(=O)[O-] | 189.196 | -2.8534 | 113.78 | 3 | 12 | 2 | 6 | 0.530768 |
3bft | 2.27 | 2,008 | S2P | C | 264 | ki | = | 323 | nM | -6.490797 | MOAD | Ki=323.0nM | P19491 | Glutamate receptor 2 | [NH3+][C@@H](Cc1nsnc1O)C(=O)[O-] | 189.196 | -2.8534 | 113.78 | 3 | 12 | 2 | 6 | 0.530768 |
3bfu | 1.95 | 2,008 | R2P | A | 264 | ki | = | 531 | nM | -6.274905 | MOAD | Ki=531.0nM | P19491 | Glutamate receptor 2 | [NH3+][C@H](Cc1nsnc1O)C(=O)[O-] | 189.196 | -2.8534 | 113.78 | 3 | 12 | 2 | 6 | 0.530768 |
3bfu | 1.95 | 2,008 | R2P | B | 264 | ki | = | 531 | nM | -6.274905 | MOAD | Ki=531.0nM | P19491 | Glutamate receptor 2 | [NH3+][C@H](Cc1nsnc1O)C(=O)[O-] | 189.196 | -2.8534 | 113.78 | 3 | 12 | 2 | 6 | 0.530768 |
3bfu | 1.95 | 2,008 | R2P | C | 264 | ki | = | 531 | nM | -6.274905 | MOAD | Ki=531.0nM | P19491 | Glutamate receptor 2 | [NH3+][C@H](Cc1nsnc1O)C(=O)[O-] | 189.196 | -2.8534 | 113.78 | 3 | 12 | 2 | 6 | 0.530768 |
3bfu | 1.95 | 2,008 | R2P | D | 264 | ki | = | 531 | nM | -6.274905 | MOAD | Ki=531.0nM | P19491 | Glutamate receptor 2 | [NH3+][C@H](Cc1nsnc1O)C(=O)[O-] | 189.196 | -2.8534 | 113.78 | 3 | 12 | 2 | 6 | 0.530768 |
3bgb | 1.9 | 2,008 | LJG | B | 2501 | ki | = | 0.9 | uM | -6.045757 | MOAD | Ki=0.9uM | P04587,P04587 | Protease,Protease | CC(C)CN(CC[NH2+]CCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(N)cc1 | 526.749 | 1.408 | 143.41 | 14 | 35 | 3 | 6 | 0.250814 |
3bgc | 1.8 | 2,008 | LJH | A | 2501 | ki | = | 9.6 | uM | -5.017729 | MOAD | Ki=9.6uM | P04587,P04587 | Protease,Protease | Nc1ccc(S(=O)(=O)N(CC[NH2+]CCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1 | 594.783 | 2.4964 | 143.41 | 14 | 41 | 3 | 6 | 0.151229 |
3bgl | 2.225 | 2,008 | RID | A | 2 | ic50 | = | 4.5 | nM | -8.346787 | MOAD | ic50=4.5nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 587.69 | 2.7475 | 132.13 | 12 | 41 | 2 | 8 | 0.333109 |
3bgl | 2.225 | 2,008 | RID | B | 1 | ic50 | = | 4.5 | nM | -8.346787 | MOAD | ic50=4.5nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 587.69 | 2.7475 | 132.13 | 12 | 41 | 2 | 8 | 0.333109 |
3bgl | 2.225 | 2,008 | RID | C | 4 | ic50 | = | 4.5 | nM | -8.346787 | MOAD | ic50=4.5nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 587.69 | 2.7475 | 132.13 | 12 | 41 | 2 | 8 | 0.333109 |
3bgl | 2.225 | 2,008 | RID | D | 3 | ic50 | = | 4.5 | nM | -8.346787 | MOAD | ic50=4.5nM | P04035,P04035 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase | CC(C)c1c(S(=O)(=O)N2CCOCC2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-] | 587.69 | 2.7475 | 132.13 | 12 | 41 | 2 | 8 | 0.333109 |
3bgm | 1.6 | 2,008 | ARG-VAL | C | 1-9 | ic50 | = | 38.5 | nM | -7.414539 | MOAD | ic50=38.5nM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](COP(=O)([O-])[O-])NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)[O-])C(C)C | 1,039.072 | -11.4677 | 520.18 | 34 | 71 | 15 | 17 | 0.012314 |
3bgp | 2.8 | 2,007 | VX1 | A | 314 | ki | = | 91 | nM | -7.040959 | BindingDB | Ki=91nM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1 | 322.755 | 4.1874 | 77.83 | 2 | 23 | 1 | 5 | 0.598454 |
3bgq | 2.0 | 2,007 | VX2 | A | 314 | ki | = | 11 | nM | -7.958607 | MOAD | Ki=11.0nM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCCCC4)nn23)c1 | 361.371 | 4.5547 | 55.11 | 3 | 26 | 1 | 5 | 0.743298 |
3bgs | 2.099 | 2,008 | DIH | A | 301 | ki | = | 380 | pM | -9.420216 | MOAD | Ki=380.0pM | P00491 | purine nucleoside phosphorylase | O=c1[nH]cnc2c(C[N@@H+]3C[C@@H](CO)[C@H](O)C3)c[nH]c12 | 265.293 | -2.3809 | 106.44 | 3 | 19 | 5 | 4 | 0.427052 |
3bgz | 2.4 | 2,007 | VX3 | A | 314 | ki | = | 0.55 | uM | -6.259637 | MOAD | Ki=0.55uM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1 | O=C([O-])c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12 | 312.348 | 3.8654 | 55.92 | 3 | 24 | 1 | 2 | 0.62419 |
3bh8 | 1.65 | 2,008 | ARG-MET | C | 1-10 | ic50 | = | 11.2 | nM | -7.950782 | MOAD | ic50=11.2nM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CC[C@H](C)[C@H](NC(=O)[C@H](COP(=O)([O-])[O-])NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)[O-] | 1,209.285 | -11.8418 | 560.39 | 39 | 82 | 14 | 20 | 0.01176 |
3bh9 | 1.7 | 2,008 | ARG-VAL | C | 1-10 | ic50 | = | 116.9 | nM | -6.932185 | MOAD | ic50=116.9nM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](COP(=O)([O-])[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C | 1,232.323 | -11.8377 | 568.13 | 38 | 84 | 16 | 19 | 0.012651 |
3bhb | 2.2 | 2,008 | LYS-LEU | C | 1-10 | ic50 | = | 3.4 | nM | -8.468521 | MOAD | ic50=3.4nM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CSCC[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](COP(=O)([O-])[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCSC)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)[O-] | 1,304.427 | -9.6459 | 553.08 | 45 | 88 | 12 | 22 | 0.021309 |
3bht | 2.0 | 2,008 | MFR | C | 299 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | P24941 | Cell division protein kinase 2 | COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12 | 241.254 | 1.6107 | 89.71 | 2 | 18 | 2 | 5 | 0.710993 |
3bht | 2.0 | 2,008 | MFR | A | 299 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | P24941 | Cell division protein kinase 2 | COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12 | 241.254 | 1.6107 | 89.71 | 2 | 18 | 2 | 5 | 0.710993 |
3bhu | 2.3 | 2,008 | MHR | C | 299 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | P24941 | Cell division protein kinase 2 | CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12 | 269.308 | 2.3909 | 89.71 | 4 | 20 | 2 | 5 | 0.75863 |
3bhu | 2.3 | 2,008 | MHR | A | 299 | ic50 | = | 0.003 | uM | -8.522879 | MOAD | ic50=0.003uM | P24941 | Cell division protein kinase 2 | CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12 | 269.308 | 2.3909 | 89.71 | 4 | 20 | 2 | 5 | 0.75863 |
3bhv | 2.1 | 2,008 | VAR | C | 299 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P24941 | Cell division protein kinase 2 | Nc1nccc(-c2c3c(O)ccnc3n3c(N)nccc23)n1 | 293.29 | 1.2095 | 128.24 | 1 | 22 | 3 | 8 | 0.480772 |
3bhv | 2.1 | 2,008 | VAR | A | 299 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P24941 | Cell division protein kinase 2 | Nc1nccc(-c2c3c(O)ccnc3n3c(N)nccc23)n1 | 293.29 | 1.2095 | 128.24 | 1 | 22 | 3 | 8 | 0.480772 |
3bhx | 1.6 | 2,008 | BHX | A | 1 | ic50 | = | 0.7 | nM | -9.154902 | MOAD | ic50=0.7nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](C[P@](=O)([O-])CCC(=O)[O-])C(=O)[O-] | 278.153 | -4.339 | 160.52 | 9 | 18 | 0 | 8 | 0.382135 |
3bi0 | 1.67 | 2,008 | BIX | A | 1 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | Q04609 | Glutamate carboxypeptidase 2 | [NH3+][C@@H](CC[P@@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 308.203 | -5.7285 | 188.16 | 10 | 20 | 1 | 8 | 0.385943 |
3bi1 | 1.5 | 2,008 | 3BI | A | 1 | ic50 | = | 0.12 | nM | -9.920819 | MOAD | ic50=0.12nM | Q04609 | Glutamate carboxypeptidase 2 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CC[P@@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 | 614.512 | -4.0064 | 296.46 | 15 | 43 | 3 | 16 | 0.137326 |
3bi6 | 2.2 | 2,007 | 396 | A | 901 | ic50 | = | 15 | nM | -7.823909 | MOAD | ic50=15.0nM | P30291 | Wee1-like protein kinase | Cn1c2cc(C(=O)NCC[NH+]3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | 517.993 | 2.6496 | 104.87 | 5 | 37 | 4 | 5 | 0.305434 |
3bia | 2.2 | 2,008 | TLA | X | 118 | ic50 | = | 125 | mM | -0.90309 | MOAD | ic50=125.0mM | Q6U7R4 | T-cell immunoglobulin and mucin domain-containing protein 4 | O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] | 148.07 | -4.792 | 120.72 | 3 | 10 | 2 | 6 | 0.413933 |
3bir | 1.8 | 1,997 | 2GP | A | 105 | kd | = | 112 | uM | -3.950782 | MOAD | Kd=112.0uM | P00651 | RIBONUCLEASE T1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1 | 361.207 | -3.8337 | 211.7 | 4 | 24 | 4 | 12 | 0.387047 |
3biz | 2.2 | 2,007 | 61E | A | 576 | ic50 | = | 58 | nM | -7.236572 | MOAD | ic50=58.0nM | P30291 | Wee1-like protein kinase | Cn1c2cc(OCCC[NH+](C)C)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | 478.956 | 3.1545 | 85 | 6 | 34 | 3 | 5 | 0.293429 |
3bjc | 2.0 | 2,008 | WAN | A | 901 | ic50 | = | 0.11 | uM | -6.958607 | MOAD | ic50=0.11uM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(N)(=O)=O)sc3OCC)nc12 | 397.482 | 1.3837 | 132.96 | 6 | 26 | 2 | 8 | 0.645519 |
3bki | 1.87 | 2,008 | FQX | B | 264 | ic50 | = | 7.6 | uM | -5.119186 | MOAD | ic50=7.6uM | P19491 | Glutamate receptor 2 | O=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]c1=O | 220.144 | -1.009 | 118.69 | 0 | 16 | 2 | 5 | 0.37136 |
3bki | 1.87 | 2,008 | FQX | C | 264 | ic50 | = | 7.6 | uM | -5.119186 | MOAD | ic50=7.6uM | P19491 | Glutamate receptor 2 | O=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]c1=O | 220.144 | -1.009 | 118.69 | 0 | 16 | 2 | 5 | 0.37136 |
3bki | 1.87 | 2,008 | FQX | D | 264 | ic50 | = | 7.6 | uM | -5.119186 | MOAD | ic50=7.6uM | P19491 | Glutamate receptor 2 | O=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]c1=O | 220.144 | -1.009 | 118.69 | 0 | 16 | 2 | 5 | 0.37136 |
3bki | 1.87 | 2,008 | FQX | P | 264 | ic50 | = | 7.6 | uM | -5.119186 | MOAD | ic50=7.6uM | P19491 | Glutamate receptor 2 | O=c1[nH]c2cc3no[n+]([O-])c3cc2[nH]c1=O | 220.144 | -1.009 | 118.69 | 0 | 16 | 2 | 5 | 0.37136 |
3bkk | 2.17 | 2,008 | KAF | A | 704 | ki | = | 0.83 | uM | -6.080922 | MOAD | Ki=0.83uM | P12821 | Angiotensin-converting enzyme, somatic isoform | O=C(CCC(O)(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)[O-] | 489.548 | 0.9662 | 138.79 | 12 | 36 | 4 | 6 | 0.279727 |
3bkl | 2.18 | 2,008 | KAW | A | 800 | ki | = | 0.679 | uM | -6.16813 | MOAD | Ki=0.679uM | P12821 | Angiotensin-converting enzyme, somatic isoform | O=C(CCC(O)(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] | 528.585 | 1.4475 | 154.58 | 12 | 39 | 5 | 6 | 0.17541 |
3bl0 | 1.9 | 2,008 | BL0 | A | 300 | ki | = | 121 | nM | -6.917215 | MOAD | Ki=121.0nM | P00918 | Carbonic anhydrase 2 | CN(C)c1nnc(CS(N)(=O)=O)s1 | 222.295 | -0.6074 | 89.18 | 3 | 13 | 1 | 6 | 0.736783 |
3bl1 | 2.1 | 2,008 | BL1 | A | 300 | ki | = | 2,520 | nM | -5.598599 | MOAD | Ki=2520.0nM | P00918 | Carbonic anhydrase 2 | C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | 365.842 | 2.0834 | 92.5 | 3 | 24 | 2 | 4 | 0.870525 |
3bl7 | 2.31 | 2,008 | DD1 | A | 901 | ic50 | = | 7.62 | nM | -8.118045 | MOAD | ic50=7.62nM | Q96C86,Q96C86 | Scavenger mRNA-decapping enzyme DcpS,Scavenger mRNA-decapping enzyme DcpS | Nc1nc(N)c2c(OC[C@H]3CC[N@H+](Cc4ccccc4F)CC3)cccc2n1 | 382.463 | 1.8072 | 91.49 | 5 | 28 | 3 | 5 | 0.625996 |
3bl9 | 1.8 | 2,008 | DD2 | A | 901 | ic50 | = | 43.94 | nM | -7.35714 | MOAD | ic50=43.94nM | Q96C86,Q96C86 | Scavenger mRNA-decapping enzyme DcpS,Scavenger mRNA-decapping enzyme DcpS | Nc1nc(N)c2c(OC[C@H]3CC[N@H+](Cc4cccc(Cl)c4Cl)CC3)cccc2n1 | 433.363 | 2.9749 | 91.49 | 5 | 29 | 3 | 5 | 0.575676 |
3blb | 1.3 | 2,008 | SWA | A | 1048 | ki | = | 3 | nM | -8.522879 | BindingDB | IC50=37nM,Ki=3.0nM | Q24451 | Alpha-mannosidase 2 | O[C@H]1[C@H]2[C@H](O)CCC[N@@H+]2C[C@H]1O | 174.22 | -2.87 | 65.13 | 0 | 12 | 4 | 3 | 0.319084 |
3blr | 2.8 | 2,008 | CPB | A | 940 | kd | = | 6.4 | nM | -8.19382 | BindingDB | IC50=20nM,Kd=6.4nM,Ki=3.0nM | P50750 | Cell division protein kinase 9 | C[N@H+]1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1 | 402.854 | 1.8875 | 95.34 | 2 | 28 | 4 | 5 | 0.524786 |
3bm5 | 2.4 | 2,008 | CYS | B | 402 | kd | = | 1.1 | mM | -2.958607 | MOAD | Kd=1.1mM | O15570 | Cysteine synthase | [NH3+][C@@H](CS)C(=O)[O-] | 121.161 | -2.7234 | 67.77 | 2 | 7 | 2 | 3 | 0.389598 |
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