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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3co9 | 2.1 | 2,009 | 3MS | A | 579 | ic50 | <= | 10 | nM | -8 | BindingDB | IC50=<10nM,EC50=8.5nM | P26663 | RNA-directed RNA polymerase | CC(C)CCn1c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(O)c2cccn21 | 493.567 | 1.5944 | 151.34 | 6 | 33 | 3 | 9 | 0.474349 |
3co9 | 2.1 | 2,009 | 3MS | B | 579 | ic50 | <= | 10 | nM | -8 | BindingDB | IC50=<10nM,EC50=8.5nM | P26663 | RNA-directed RNA polymerase | CC(C)CCn1c(=O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c(O)c2cccn21 | 493.567 | 1.5944 | 151.34 | 6 | 33 | 3 | 9 | 0.474349 |
3cow | 1.8 | 2,008 | 52H | A | 401 | kd | = | 0.125 | uM | -6.90309 | MOAD | Kd=0.125uM | P9WIL5 | Pantothenate synthetase | CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 460.469 | -2.1877 | 212.01 | 6 | 31 | 5 | 13 | 0.31097 |
3cow | 1.8 | 2,008 | 52H | B | 402 | kd | = | 0.125 | uM | -6.90309 | MOAD | Kd=0.125uM | P9WIL5 | Pantothenate synthetase | CC(C)(C)[C@@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 460.469 | -2.1877 | 212.01 | 6 | 31 | 5 | 13 | 0.31097 |
3coy | 2.03 | 2,008 | 53H | A | 301 | kd | = | 0.96 | uM | -6.017729 | MOAD | Kd=0.96uM | P9WIL5 | Pantothenate synthetase | CC(C)(C)[C@@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 460.493 | -2.9381 | 219.42 | 6 | 31 | 5 | 12 | 0.293352 |
3coy | 2.03 | 2,008 | 53H | B | 302 | kd | = | 0.96 | uM | -6.017729 | MOAD | Kd=0.96uM | P9WIL5 | Pantothenate synthetase | CC(C)(C)[C@@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 460.493 | -2.9381 | 219.42 | 6 | 31 | 5 | 12 | 0.293352 |
3coz | 2.0 | 2,008 | 54H | A | 401 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | P9WIL5 | Pantothenate synthetase | CC(C)[C@@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 446.466 | -3.3282 | 219.42 | 7 | 30 | 5 | 12 | 0.282935 |
3coz | 2.0 | 2,008 | 54H | B | 402 | kd | = | 2.7 | uM | -5.568636 | MOAD | Kd=2.7uM | P9WIL5 | Pantothenate synthetase | CC(C)[C@@H]([NH3+])C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 446.466 | -3.3282 | 219.42 | 7 | 30 | 5 | 12 | 0.282935 |
3cp9 | 2.5 | 2,008 | C19 | A | 501 | ic50 | = | 48 | nM | -7.318759 | BindingDB | IC50=48nM | P35968 | Vascular endothelial growth factor receptor 2 | Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1 | 397.482 | 4.04142 | 85.83 | 2 | 30 | 2 | 6 | 0.533102 |
3cp9 | 2.5 | 2,008 | C19 | B | 502 | ic50 | = | 48 | nM | -7.318759 | BindingDB | IC50=48nM | P35968 | Vascular endothelial growth factor receptor 2 | Cc1ccn(-c2ccc3c(c2)NCC3(C)C)c(=O)c1-c1ccc2nc(N)ncc2c1 | 397.482 | 4.04142 | 85.83 | 2 | 30 | 2 | 6 | 0.533102 |
3cpb | 2.7 | 2,008 | C92 | A | 1 | ic50 | >= | 25,000 | nM | -4.60206 | BindingDB | IC50=>25000nM | P35968 | Vascular endothelial growth factor receptor 2 | Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1 | 366.465 | 3.53462 | 97.11 | 6 | 27 | 3 | 4 | 0.728323 |
3cpb | 2.7 | 2,008 | C92 | B | 2 | ic50 | >= | 25,000 | nM | -4.60206 | BindingDB | IC50=>25000nM | P35968 | Vascular endothelial growth factor receptor 2 | Cc1ccc(C(=O)NCCC2CCCC2)cc1C(=O)Nc1ccc(N)nc1 | 366.465 | 3.53462 | 97.11 | 6 | 27 | 3 | 4 | 0.728323 |
3cpc | 2.4 | 2,008 | C52 | A | 1 | ic50 | >= | 5,000 | nM | -5.30103 | BindingDB | IC50=>5000nM | P35968 | Vascular endothelial growth factor receptor 2 | Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1 | 396.372 | 4.35712 | 73.8 | 2 | 29 | 1 | 5 | 0.546505 |
3cpc | 2.4 | 2,008 | C52 | B | 2 | ic50 | >= | 5,000 | nM | -5.30103 | BindingDB | IC50=>5000nM | P35968 | Vascular endothelial growth factor receptor 2 | Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1 | 396.372 | 4.35712 | 73.8 | 2 | 29 | 1 | 5 | 0.546505 |
3cql | 1.5 | 2,008 | NAG | B | 244 | kd | = | 0.25 | M | -0.60206 | MOAD | Ka=4.0M^-1 | P85084,P85084 | Endochitinase,Endochitinase | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
3cql | 1.5 | 2,008 | NAG | B | 246 | kd | = | 0.25 | M | -0.60206 | MOAD | Ka=4.0M^-1 | P85084,P85084 | Endochitinase,Endochitinase | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
3cql | 1.5 | 2,008 | NDG | A | 244 | kd | = | 0.25 | M | -0.60206 | MOAD | Ka=4.0M^-1 | P85084,P85084 | Endochitinase,Endochitinase | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
3cql | 1.5 | 2,008 | NDG | A | 246 | kd | = | 0.25 | M | -0.60206 | MOAD | Ka=4.0M^-1 | P85084,P85084 | Endochitinase,Endochitinase | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
3cql | 1.5 | 2,008 | NAG | A | 245 | kd | = | 0.25 | M | -0.60206 | MOAD | Ka=4.0M^-1 | P85084 | Endochitinase | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
3cql | 1.5 | 2,008 | NAG | B | 245 | kd | = | 0.25 | M | -0.60206 | MOAD | Ka=4.0M^-1 | P85084,P85084 | Endochitinase,Endochitinase | CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
3cqu | 2.2 | 2,008 | CQU | A | 999 | ic50 | = | 151 | nM | -6.821023 | MOAD | ic50=151.0nM | P31749,P49841 | RAC-alpha serine/threonine-protein kinase,Glycogen synthase kinase-3 beta | Cc1nnc(-c2ccccc2Nc2ncnc3[nH]ccc23)[nH]1 | 291.318 | 2.79502 | 95.17 | 3 | 22 | 3 | 5 | 0.539213 |
3cqw | 2.0 | 2,008 | CQW | A | 999 | ic50 | = | 42 | nM | -7.376751 | MOAD | ic50=42.0nM | P31749,P49841 | RAC-alpha serine/threonine-protein kinase,Glycogen synthase kinase-3 beta | Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12 | 274.715 | 1.8971 | 73.49 | 1 | 19 | 2 | 4 | 0.710726 |
3cr4 | 2.15 | 2,008 | PNT | X | 102 | kd | = | 53 | uM | -4.275724 | MOAD | Kd=53.0uM | P02638 | Protein S100-B | NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 | 342.443 | -0.7565 | 121.68 | 10 | 25 | 4 | 2 | 0.257572 |
3cr4 | 2.15 | 2,008 | PNT | X | 101 | kd | = | 53 | uM | -4.275724 | MOAD | Kd=53.0uM | P02638 | Protein S100-B | NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 | 342.443 | -0.7565 | 121.68 | 10 | 25 | 4 | 2 | 0.257572 |
3cr5 | 1.85 | 2,008 | PNT | X | 94 | kd | = | 64 | uM | -4.19382 | MOAD | Kd=64.0uM | P02638 | Protein S100-B | NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 | 342.443 | -0.7565 | 121.68 | 10 | 25 | 4 | 2 | 0.257572 |
3cr5 | 1.85 | 2,008 | PNT | X | 95 | kd | = | 64 | uM | -4.19382 | MOAD | Kd=64.0uM | P02638 | Protein S100-B | NC(=[NH2+])c1ccc(OCCCCCOc2ccc(C(N)=[NH2+])cc2)cc1 | 342.443 | -0.7565 | 121.68 | 10 | 25 | 4 | 2 | 0.257572 |
3crz | 1.9 | 2,008 | NAP | A | 305 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | Q9HYK7 | Ferredoxin--NADP+ reductase | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 740.385 | -5.4269 | 376.11 | 13 | 48 | 5 | 22 | 0.080579 |
3cs7 | 2.2 | 2,008 | LG0 | A | 298 | ki | = | 0.021 | nM | -10.677781 | MOAD | Ki=0.021nM | P00742,P00742 | Coagulation factor X,Coagulation factor X | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4(C[NH+]5CCCC5)CC4)cc2)CC3)cc1 | 511.568 | 3.8129 | 51.8 | 6 | 37 | 1 | 4 | 0.547836 |
3cs8 | 2.3 | 2,008 | BRL | A | 503 | kd | = | 0.145 | nM | -9.838632 | BindingDB | EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM | P37231 | Peroxisome proliferator-activated receptor gamma | CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1 | 357.435 | 2.4909 | 71.53 | 7 | 25 | 1 | 6 | 0.820855 |
3cs9 | 2.21 | 2,008 | NIL | A | 600 | ic50 | < | 33 | uM | -4.481486 | MOAD | ic50<33.0uM | P00519,P00519 | Proto-oncogene tyrosine-protein kinase ABL1,Proto-oncogene 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 |
3cs9 | 2.21 | 2,008 | NIL | B | 600 | ic50 | < | 33 | uM | -4.481486 | MOAD | ic50<33.0uM | P00519 | Proto-oncogene 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 |
3cs9 | 2.21 | 2,008 | NIL | C | 600 | ic50 | < | 33 | uM | -4.481486 | MOAD | ic50<33.0uM | P00519 | Proto-oncogene 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 |
3cs9 | 2.21 | 2,008 | NIL | D | 600 | ic50 | < | 33 | uM | -4.481486 | MOAD | ic50<33.0uM | P00519 | Proto-oncogene 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 |
3cse | 1.6 | 2,008 | N22 | A | 302 | ic50 | = | 8.2 | nM | -8.086186 | MOAD | ic50=8.2nM | Q6FPH0 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 312.373 | 1.8148 | 96.28 | 4 | 23 | 2 | 6 | 0.835931 |
3cse | 1.6 | 2,008 | N22 | B | 302 | ic50 | = | 8.2 | nM | -8.086186 | MOAD | ic50=8.2nM | Q6FPH0 | Dihydrofolate reductase | CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC | 312.373 | 1.8148 | 96.28 | 4 | 23 | 2 | 6 | 0.835931 |
3cth | 2.3 | 2,008 | 319 | A | 2001 | ic50 | = | 0.035 | uM | -7.455932 | MOAD | ic50=0.035uM | P08581 | Hepatocyte growth factor receptor | Nc1cc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccn1 | 398.369 | 3.6251 | 106.34 | 5 | 29 | 3 | 5 | 0.6086 |
3ctj | 2.5 | 2,008 | 320 | A | 2001 | ic50 | = | 0.11 | uM | -6.958607 | MOAD | ic50=0.11uM | P08581 | Hepatocyte growth factor receptor | O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1 | 422.391 | 4.5242 | 96.11 | 5 | 31 | 3 | 4 | 0.440511 |
3ctq | 1.95 | 2,008 | 337 | A | 1 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | Q16539 | Mitogen-activated protein kinase 14 | COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCc4ccccc4)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O | 590.706 | 4.43562 | 144.31 | 9 | 42 | 3 | 8 | 0.261477 |
3ctr | 2.1 | 2,008 | MGP | A | 1 | kd | = | 6.94 | uM | -5.158641 | MOAD | Kd=6.94uM | O95453 | Poly(A)-specific ribonuclease PARN | C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | 534.184 | -5.4342 | 301.41 | 8 | 33 | 4 | 17 | 0.181306 |
3ctt | 2.1 | 2,009 | 3CU | A | 1001 | ki | = | 0.45 | uM | -6.346787 | MOAD | Ki=0.45uM | O43451 | Maltase-glucoamylase | OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)C[N@H+]21 | 206.218 | -4.9284 | 105.59 | 1 | 14 | 6 | 5 | 0.257801 |
3cuk | 2.49 | 2,008 | 4P5 | A | 402 | ic50 | = | 141 | nM | -6.850781 | MOAD | ic50=141.0nM | P14920 | D-amino-acid oxidase | O=C([O-])c1cc2occc2[nH]1 | 150.113 | 0.1244 | 69.06 | 1 | 11 | 1 | 3 | 0.627419 |
3cuk | 2.49 | 2,008 | 4P5 | B | 402 | ic50 | = | 141 | nM | -6.850781 | MOAD | ic50=141.0nM | P14920 | D-amino-acid oxidase | O=C([O-])c1cc2occc2[nH]1 | 150.113 | 0.1244 | 69.06 | 1 | 11 | 1 | 3 | 0.627419 |
3cuk | 2.49 | 2,008 | 4P5 | C | 402 | ic50 | = | 141 | nM | -6.850781 | MOAD | ic50=141.0nM | P14920 | D-amino-acid oxidase | O=C([O-])c1cc2occc2[nH]1 | 150.113 | 0.1244 | 69.06 | 1 | 11 | 1 | 3 | 0.627419 |
3cuk | 2.49 | 2,008 | 4P5 | D | 402 | ic50 | = | 141 | nM | -6.850781 | MOAD | ic50=141.0nM | P14920 | D-amino-acid oxidase | O=C([O-])c1cc2occc2[nH]1 | 150.113 | 0.1244 | 69.06 | 1 | 11 | 1 | 3 | 0.627419 |
3cut | 2.3 | 2,009 | 179 | A | 998 | ki | = | 56,000 | nM | -4.251812 | BindingDB | Ki=56000nM | P00489 | Glycogen phosphorylase, muscle form | O=C(Nc1ccc2ccccc2c1)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 376.365 | -1.3056 | 148.35 | 3 | 27 | 6 | 7 | 0.364571 |
3cuu | 2.3 | 2,009 | 376 | A | 998 | ki | = | 144,000 | nM | -3.841638 | BindingDB | Ki=144000nM | P00489 | Glycogen phosphorylase, muscle form | O=C(Nc1cccc2ccccc12)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 376.365 | -1.3056 | 148.35 | 3 | 27 | 6 | 7 | 0.364571 |
3cuv | 1.93 | 2,009 | 475 | A | 998 | ki | = | 230,000 | nM | -3.638272 | BindingDB | Ki=230000nM | P00489 | Glycogen phosphorylase, muscle form | O=C(Nc1ccccn1)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 327.293 | -3.0638 | 161.24 | 3 | 23 | 6 | 8 | 0.318833 |
3cuw | 2.0 | 2,009 | 445 | A | 920 | ki | = | 100,000 | nM | -4 | BindingDB | Ki=100000nM | P00489 | Glycogen phosphorylase, muscle form | O=C(Nc1ccccc1)C(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O | 326.305 | -2.4588 | 148.35 | 3 | 23 | 6 | 7 | 0.337467 |
3cv2 | 1.4 | 2,008 | OXL | A | 1000 | ki | = | 37 | uM | -4.431798 | MOAD | Ki=37.0uM | P08997 | Malate synthase A | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
3cv2 | 1.4 | 2,008 | OXL | B | 1000 | ki | = | 37 | uM | -4.431798 | MOAD | Ki=37.0uM | P08997 | Malate synthase A | O=C([O-])C(=O)[O-] | 88.018 | -3.5138 | 80.26 | 0 | 6 | 0 | 4 | 0.287408 |
3cv6 | 2.1 | 2,009 | HXS | A | 351 | ic50 | = | 50 | uM | -4.30103 | MOAD | ic50=50.0uM | Q91WR5 | Aldo-keto reductase family 1 member C21 | CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1 | 270.372 | 4.7852 | 40.46 | 5 | 20 | 2 | 2 | 0.820055 |
3cv6 | 2.1 | 2,009 | HXS | B | 351 | ic50 | = | 50 | uM | -4.30103 | MOAD | ic50=50.0uM | Q91WR5 | Aldo-keto reductase family 1 member C21 | CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1 | 270.372 | 4.7852 | 40.46 | 5 | 20 | 2 | 2 | 0.820055 |
3cv7 | 2.412 | 2,008 | C2U | A | 371 | ki | = | 5.9 | nM | -8.229148 | MOAD | Ki=5.9nM | P50578 | Alcohol dehydrogenase | O=C([O-])c1cc(Cl)cc(Cl)c1O | 206.004 | 1.0625 | 60.36 | 1 | 12 | 1 | 3 | 0.746658 |
3cvk | 2.31 | 2,009 | N34 | A | 579 | ic50 | < | 0.01 | uM | -8 | MOAD | ic50<0.01uM | P26663 | RNA-directed RNA polymerase | CC(C)(C)CCN1C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C(O)[C@@H]2CCCN21 | 511.626 | 1.8499 | 148.48 | 5 | 34 | 3 | 8 | 0.546188 |
3cvk | 2.31 | 2,009 | N34 | B | 579 | ic50 | < | 0.01 | uM | -8 | MOAD | ic50<0.01uM | P26663 | RNA-directed RNA polymerase | CC(C)(C)CCN1C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)=C(O)[C@@H]2CCCN21 | 511.626 | 1.8499 | 148.48 | 5 | 34 | 3 | 8 | 0.546188 |
3cwe | 1.6 | 2,008 | 825 | A | 784 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | P18031 | Tyrosine-protein phosphatase non-receptor type 1 | O=C(c1ccccc1)[C@H](Cc1ccc(C(F)(F)P(=O)([O-])[O-])c(Br)c1)c1ccccc1 | 493.24 | 4.6213 | 80.26 | 7 | 30 | 0 | 4 | 0.35559 |
3cwj | 2.4 | 2,009 | 321 | A | 1001 | ic50 | < | 0.01 | uM | -8 | MOAD | ic50<0.01uM | P26663 | RNA-DIRECTED RNA POLYMERASE | CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O | 536.657 | 3.0031 | 147.79 | 7 | 35 | 2 | 10 | 0.471541 |
3cwj | 2.4 | 2,009 | 321 | B | 1002 | ic50 | < | 0.01 | uM | -8 | MOAD | ic50<0.01uM | P26663 | RNA-DIRECTED RNA POLYMERASE | CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O | 536.657 | 3.0031 | 147.79 | 7 | 35 | 2 | 10 | 0.471541 |
3cwk | 1.6 | 2,008 | REA | A | 300 | kd | = | 250 | nM | -6.60206 | MOAD | Kd=250.0nM | P29373 | Cellular retinoic acid-binding protein 2 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])C(C)(C)CCC1 | 299.434 | 4.2679 | 40.13 | 5 | 22 | 0 | 2 | 0.561654 |
3cy2 | 2.01 | 2,008 | MB9 | A | 501 | ic50 | = | 60 | nM | -7.221849 | MOAD | ic50=60.0nM | P11309 | Proto-oncogene serine/threonine-protein kinase Pim-1, Isoform 2 | Cn1c2c(c3ccc(Cl)cc31)[C@@H](C#N)C1(CC[NH2+]CC1)NC2=O | 329.811 | 1.27828 | 74.43 | 0 | 23 | 2 | 3 | 0.763733 |
3cy3 | 2.15 | 2,008 | JN5 | A | 501 | ic50 | = | 80 | nM | -7.09691 | BindingDB | IC50=80nM | P11309 | Serine/threonine-protein kinase pim-1 | N#C[C@H](c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1 | 372.457 | 3.79138 | 87.38 | 6 | 27 | 1 | 7 | 0.553946 |
3cyu | 1.7 | 2,008 | 0CR | A | 263 | kd | = | 60 | nM | -7.221849 | MOAD | Kd=60.0nM | P00918 | Carbonic anhydrase 2 | COc1cc2c3cc1OCCOc1cc4c(cc1OCc1cn(CCC(=O)[O-])nn1)Cc1cc5c(OCc6cn(CCC(=O)[O-])nn6)cc1Cc1cc(c(OCc6cn(CCc7ccc(S(N)(=O)=O)cc7)nn6)cc1C4)OCCOc1cc(c(cc1OC)Cc1cc(c(OC)cc1C3)OCCO5)C2 | 1,421.509 | 5.5658 | 343.31 | 22 | 103 | 1 | 27 | 0.086662 |
3cyu | 1.7 | 2,008 | 1CR | A | 264 | kd | = | 60 | nM | -7.221849 | MOAD | Kd=60.0nM | P00918 | Carbonic anhydrase 2 | COc1cc2c3cc1OCCOc1cc4c(cc1OCc1cn(CCC(=O)[O-])nn1)Cc1cc5c(OCc6cn(CCC(=O)[O-])nn6)cc1Cc1cc(c(OCc6cn(CCc7ccc(S(N)(=O)=O)cc7)nn6)cc1C4)OCCOc1cc(c(cc1OC)Cc1cc(c(OC)cc1C3)OCCO5)C2 | 1,421.509 | 5.5658 | 343.31 | 22 | 103 | 1 | 27 | 0.086662 |
3cyw | 1.4 | 2,008 | 017 | A | 201 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P04587,P04587 | HIV-1 Protease,HIV-1 Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
3cyx | 1.2 | 2,008 | ROC | A | 201 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P04587,P04587 | HIV-1 Protease,HIV-1 Protease | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 671.863 | 1.6753 | 167.95 | 12 | 49 | 6 | 6 | 0.171369 |
3cyy | 2.4 | 2,008 | ARG-ILE | D | 1-9 | kd | = | 16.8 | uM | -4.774691 | MOAD | Kd=16.8uM | Q07157,Q07157 | Tight junction protein ZO-1,Tight junction protein ZO-1 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] | 1,109.23 | -13.9729 | 530.66 | 34 | 78 | 13 | 16 | 0.016163 |
3cyy | 2.4 | 2,008 | ARG-ILE | C | 1-9 | kd | = | 16.8 | uM | -4.774691 | MOAD | Kd=16.8uM | Q07157,Q07157 | Tight junction protein ZO-1,Tight junction protein ZO-1 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-] | 1,109.23 | -13.9729 | 530.66 | 34 | 78 | 13 | 16 | 0.016163 |
3cyz | 1.8 | 2,009 | 9OD | B | 121 | kd | = | 60 | nM | -7.221849 | MOAD | Kd=60.0nM | Q9U9J6,Q9U9J6 | Pheromone-binding protein ASP1,Pheromone-binding protein ASP1 | CC(=O)CCCCCC=CC(=O)[O-] | 183.227 | 0.832 | 57.2 | 7 | 13 | 0 | 3 | 0.433673 |
3cyz | 1.8 | 2,009 | 9OD | A | 124 | kd | = | 60 | nM | -7.221849 | MOAD | Kd=60.0nM | Q9U9J6,Q9U9J6 | Pheromone-binding protein ASP1,Pheromone-binding protein ASP1 | CC(=O)CCCCCC=CC(=O)[O-] | 183.227 | 0.832 | 57.2 | 7 | 13 | 0 | 3 | 0.433673 |
3cyz | 1.8 | 2,009 | 9OD | B | 122 | kd | = | 60 | nM | -7.221849 | MOAD | Kd=60.0nM | Q9U9J6,Q9U9J6 | Pheromone-binding protein ASP1,Pheromone-binding protein ASP1 | CC(=O)CCCCC/C=C/C(=O)[O-] | 183.227 | 0.832 | 57.2 | 7 | 13 | 0 | 3 | 0.433673 |
3cz0 | 1.7 | 2,009 | 9OD | A | 124 | kd | = | 60 | nM | -7.221849 | MOAD | Kd=60.0nM | Q9U9J6,Q9U9J6 | Pheromone-binding protein ASP1,Pheromone-binding protein ASP1 | CC(=O)CCCCC/C=C/C(=O)[O-] | 183.227 | 0.832 | 57.2 | 7 | 13 | 0 | 3 | 0.433673 |
3cz0 | 1.7 | 2,009 | 9OD | B | 121 | kd | = | 60 | nM | -7.221849 | MOAD | Kd=60.0nM | Q9U9J6,Q9U9J6 | Pheromone-binding protein ASP1,Pheromone-binding protein ASP1 | CC(=O)CCCCC/C=C/C(=O)[O-] | 183.227 | 0.832 | 57.2 | 7 | 13 | 0 | 3 | 0.433673 |
3cz1 | 1.5 | 2,009 | NBB | A | 122 | kd | = | 55 | nM | -7.259637 | MOAD | Kd=55.0nM | Q9U9J6,Q9U9J6 | Pheromone-binding protein ASP1,Pheromone-binding protein ASP1 | CCCCNS(=O)(=O)c1ccccc1 | 213.302 | 1.765 | 46.17 | 5 | 14 | 1 | 2 | 0.757559 |
3cz1 | 1.5 | 2,009 | NBB | B | 122 | kd | = | 55 | nM | -7.259637 | MOAD | Kd=55.0nM | Q9U9J6,Q9U9J6 | Pheromone-binding protein ASP1,Pheromone-binding protein ASP1 | CCCCNS(=O)(=O)c1ccccc1 | 213.302 | 1.765 | 46.17 | 5 | 14 | 1 | 2 | 0.757559 |
3cz1 | 1.5 | 2,009 | NBB | B | 123 | kd | = | 55 | nM | -7.259637 | MOAD | Kd=55.0nM | Q9U9J6,Q9U9J6 | Pheromone-binding protein ASP1,Pheromone-binding protein ASP1 | CCCCNS(=O)(=O)c1ccccc1 | 213.302 | 1.765 | 46.17 | 5 | 14 | 1 | 2 | 0.757559 |
3czr | 2.35 | 2,008 | 3CZ | A | 293 | ic50 | = | 3 | nM | -8.522879 | MOAD | ic50=3.0nM | P28845,P28845 | Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1 | C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 | 417.531 | 3.7917 | 83.76 | 4 | 29 | 0 | 5 | 0.558175 |
3czv | 2.0 | 2,008 | AZM | A | 263 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | Q8N1Q1,Q8N1Q1 | Carbonic anhydrase 13,Carbonic anhydrase 13 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3czv | 2.0 | 2,008 | AZM | B | 263 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | Q8N1Q1,Q8N1Q1 | Carbonic anhydrase 13,Carbonic anhydrase 13 | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | 222.251 | -0.8561 | 115.04 | 2 | 13 | 2 | 6 | 0.631859 |
3d0b | 1.74 | 2,008 | SNX | A | 233 | kd | = | 0.29 | uM | -6.537602 | MOAD | Kd=0.29uM | P07900 | Heat shock protein HSP 90-alpha | COCCNc1cc(-n2c3c(c4ccccc42)C(=O)CCC3)ccc1C(N)=O | 377.444 | 3.3067 | 86.35 | 6 | 28 | 2 | 5 | 0.645479 |
3d0e | 2.0 | 2,008 | G93 | A | 1 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | P31751 | RAC-beta serine/threonine-protein kinase | CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCC[NH2+]C3)c21 | 426.501 | 0.558 | 141.72 | 5 | 31 | 3 | 9 | 0.502502 |
3d0e | 2.0 | 2,008 | G93 | B | 2 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | P31751 | RAC-beta serine/threonine-protein kinase | CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCC[NH2+]C3)c21 | 426.501 | 0.558 | 141.72 | 5 | 31 | 3 | 9 | 0.502502 |
3d14 | 1.9 | 2,008 | AK1 | A | 1 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P97477 | serine/threonine kinase 6 | O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1 | 464.498 | 5.4652 | 91.83 | 6 | 31 | 3 | 7 | 0.352212 |
3d15 | 2.3 | 2,009 | AK2 | A | 1 | ic50 | = | 9 | nM | -8.045757 | BindingDB | IC50=9nM | P97477 | serine/threonine kinase 6 | O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1 | 430.946 | 5.0998 | 91.83 | 6 | 28 | 3 | 7 | 0.395476 |
3d1g | 1.64 | 2,008 | 322 | B | 502 | ki | ~ | 10 | uM | -5 | MOAD | Ki~10.0uM | P0A988 | DNA polymerase III subunit beta | CCOc1cc(C[C@H]2SC(=S)N(CC(=O)[O-])C2=O)c(Br)c(Br)c1O | 498.194 | 1.8372 | 89.9 | 6 | 24 | 1 | 7 | 0.599393 |
3d1g | 1.64 | 2,008 | 322 | A | 501 | ki | ~ | 10 | uM | -5 | MOAD | Ki~10.0uM | P0A988 | DNA polymerase III subunit beta | CCOc1cc(C[C@H]2SC(=S)N(CC(=O)[O-])C2=O)c(Br)c(Br)c1O | 498.194 | 1.8372 | 89.9 | 6 | 24 | 1 | 7 | 0.599393 |
3d1x | 1.05 | 2,008 | ROC | A | 201 | ki | = | 2.2 | nM | -8.657577 | MOAD | Ki=2.2nM | P04587,P04587 | HIV-1 Protease,HIV-1 Protease | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 671.863 | 1.6753 | 167.95 | 12 | 49 | 6 | 6 | 0.171369 |
3d1y | 1.05 | 2,008 | ROC | A | 201 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P04587,P04587 | HIV-1 Protease,HIV-1 Protease | CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | 671.863 | 1.6753 | 167.95 | 12 | 49 | 6 | 6 | 0.171369 |
3d1z | 1.3 | 2,008 | 017 | B | 201 | ki | = | 1.6 | nM | -8.79588 | MOAD | Ki=1.6nM | P04587,P04587 | HIV-1 Protease,HIV-1 Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
3d20 | 1.05 | 2,008 | 017 | A | 201 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | P04587,P04587 | HIV-1 Protease,HIV-1 Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1 | 547.674 | 2.3753 | 140.42 | 11 | 38 | 3 | 8 | 0.364423 |
3d25 | 1.3 | 2,009 | VAL-ALA | C | 1-9 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P04439 | HLA class I histocompatibility antigen, A-2 alpha chain | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)[O-] | 1,021.116 | -8.1847 | 449.64 | 33 | 72 | 10 | 17 | 0.031256 |
3d27 | 2.2 | 2,008 | W29 | A | 265 | ic50 | = | 55.7 | uM | -4.254145 | MOAD | ic50=55.7uM | P0AE18 | Methionine aminopeptidase | CCc1ccsc1-c1ccc(O)c(O)c1 | 220.293 | 3.3887 | 40.46 | 2 | 15 | 2 | 3 | 0.7615 |
3d28 | 2.3 | 2,009 | B34 | B | 579 | ic50 | = | 1.4 | uM | -5.853872 | MOAD | ic50=1.4uM | P26663 | RNA-directed RNA polymerase | CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccccc1 | 396.468 | 3.0571 | 87.04 | 4 | 28 | 1 | 4 | 0.860468 |
3d28 | 2.3 | 2,009 | B34 | A | 579 | ic50 | = | 1.4 | uM | -5.853872 | MOAD | ic50=1.4uM | P26663 | RNA-directed RNA polymerase | CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc32)C(=O)N1Cc1ccccc1 | 396.468 | 3.0571 | 87.04 | 4 | 28 | 1 | 4 | 0.860468 |
3d2r | 2.03 | 2,008 | ADP | A | 501 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | Q16654 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 4 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
3d2r | 2.03 | 2,008 | ADP | B | 501 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | Q16654 | [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 4 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
3d2t | 1.85 | 2,008 | 1FL | A | 502 | kd | = | 75 | nM | -7.124939 | MOAD | Kd=75.0nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
3d2t | 1.85 | 2,008 | 1FL | B | 500 | kd | = | 75 | nM | -7.124939 | MOAD | Kd=75.0nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
3d3e | 2.6 | 2,008 | D3E | A | 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 |
3d3e | 2.6 | 2,008 | D3E | B | 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 |
3d3e | 2.6 | 2,008 | D3E | C | 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 |
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