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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
1v1j | 2.2 | 2,005 | FA3 | K | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1j | 2.2 | 2,005 | FA3 | J | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1j | 2.2 | 2,005 | FA3 | I | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1j | 2.2 | 2,005 | FA3 | H | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1j | 2.2 | 2,005 | FA3 | G | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1j | 2.2 | 2,005 | FA3 | E | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1j | 2.2 | 2,005 | FA3 | D | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1j | 2.2 | 2,005 | FA3 | C | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1j | 2.2 | 2,005 | FA3 | B | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1j | 2.2 | 2,005 | FA3 | A | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1j | 2.2 | 2,005 | FA3 | F | 201 | ki | = | 15 | uM | -4.823909 | MOAD | Ki=15.0uM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1 | 191.134 | -2.5537 | 100.82 | 1 | 13 | 3 | 5 | 0.42318 |
1v1k | 2.31 | 2,004 | 3FP | A | 299 | ic50 | = | 35 | uM | -4.455932 | MOAD | ic50=35.0uM | P24941 | CELL DIVISION PROTEIN KINASE 2 | C[NH+](C)C[C@@H](O)COc1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccc3F)ncn2)cc1 | 466.459 | 3.0059 | 83.74 | 9 | 33 | 4 | 6 | 0.363198 |
1v2j | 1.9 | 2,004 | BEN | T | 1 | ki | = | 566 | uM | -3.247184 | MOAD | Ki=566.0uM | P00760 | Trypsin | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1v2k | 2.0 | 2,004 | ZEN | T | 1 | ki | = | 0.65 | uM | -6.187087 | MOAD | Ki=0.65uM | P00760 | Trypsin | O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 | 499.036 | 3.6377 | 73.82 | 4 | 34 | 0 | 5 | 0.548797 |
1v2l | 1.6 | 2,004 | BEN | T | 1 | ki | = | 51 | uM | -4.29243 | MOAD | Ki=51.0uM | P00760 | Trypsin | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1v2m | 1.65 | 2,004 | BEN | T | 1 | ki | = | 51 | uM | -4.29243 | MOAD | Ki=51.0uM | P00760 | Trypsin | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1v2n | 1.8 | 2,004 | BBA | T | 1 | ki | = | 1.25 | uM | -5.90309 | MOAD | Ki=1.25uM | P00760 | Trypsin | NC(=[NH2+])c1ccc(C[C@H]2CCCC[C@H](Cc3ccc(C(N)=[NH2+])cc3)C2=O)cc1 | 378.52 | -0.2239 | 120.29 | 6 | 28 | 4 | 1 | 0.315759 |
1v2o | 1.62 | 2,004 | ANH | T | 800 | ki | = | 18.45 | uM | -4.734004 | MOAD | Ki=18.45uM | P00760 | Trypsin | COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | 433.51 | -1.36178 | 153.18 | 9 | 30 | 4 | 5 | 0.217593 |
1v2p | 1.92 | 2,004 | ANH | T | 800 | ki | = | 18.45 | uM | -4.734004 | MOAD | Ki=18.45uM | P00760 | Trypsin | COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | 433.51 | -1.36178 | 153.18 | 9 | 30 | 4 | 5 | 0.217593 |
1v2q | 2.3 | 2,004 | ANH | T | 800 | ki | = | 73.62 | uM | -4.133004 | MOAD | Ki=73.62uM | P00760 | Trypsin | COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | 433.51 | -1.36178 | 153.18 | 9 | 30 | 4 | 5 | 0.217593 |
1v2r | 1.7 | 2,004 | ANH | T | 800 | ki | = | 278.96 | uM | -3.554458 | MOAD | Ki=278.96uM | P00760 | Trypsin | COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | 433.51 | -1.36178 | 153.18 | 9 | 30 | 4 | 5 | 0.217593 |
1v2s | 1.72 | 2,004 | BEN | T | 1 | ki | = | 68 | uM | -4.167491 | MOAD | Ki=68.0uM | P00760 | Trypsin | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1v2t | 1.9 | 2,004 | ANH | T | 800 | ki | = | 19.56 | uM | -4.708631 | MOAD | Ki=19.56uM | P00760 | Trypsin | COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | 433.51 | -1.36178 | 153.18 | 9 | 30 | 4 | 5 | 0.217593 |
1v2u | 1.8 | 2,004 | BEN | T | 1 | ki | = | 427 | uM | -3.369572 | MOAD | Ki=427.0uM | P00760 | Trypsin | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1v2v | 1.8 | 2,004 | BEN | T | 1 | ki | = | 427 | uM | -3.369572 | MOAD | Ki=427.0uM | P00760 | Trypsin | NC(=[NH2+])c1ccccc1 | 121.163 | -0.849 | 51.61 | 1 | 9 | 2 | 0 | 0.36887 |
1v2w | 1.75 | 2,004 | ANH | T | 800 | ki | = | 97.79 | uM | -4.009706 | MOAD | Ki=97.79uM | P00760 | Trypsin | COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1 | 433.51 | -1.36178 | 153.18 | 9 | 30 | 4 | 5 | 0.217593 |
1v35 | 2.5 | 2,004 | NAI | A | 501 | ki | = | 96 | pM | -10.017729 | MOAD | Ki=96.0pM | Q9BJJ9 | enoyl-ACP reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
1v35 | 2.5 | 2,004 | NAI | B | 601 | ki | = | 96 | pM | -10.017729 | MOAD | Ki=96.0pM | Q9BJJ9 | enoyl-ACP reductase | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | 663.43 | -3.9504 | 323.28 | 11 | 44 | 6 | 20 | 0.124904 |
1v3x | 2.2 | 2,004 | D76 | A | 700 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | P00742,P00742 | Coagulation factor X, HEAVY CHAIN,Coagulation factor X, LIGHT CHAIN | C[N@@H+]1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)C[C@@H]3C(N)=O)sc2C1 | 535.071 | 0.5211 | 118.11 | 4 | 35 | 2 | 6 | 0.505809 |
1v48 | 2.2 | 2,004 | HA1 | A | 290 | ki | = | 16 | nM | -7.79588 | MOAD | Ki=16.0nM | P55859 | Purine nucleoside phosphorylase | Nc1nc2c(ncn2CCCCC(F)(F)P(=O)([O-])[O-])c(=O)[nH]1 | 335.207 | -0.6214 | 152.78 | 6 | 22 | 2 | 8 | 0.526556 |
1v4s | 2.3 | 2,004 | MRK | A | 501 | kd | = | 360 | nM | -6.443697 | BindingDB | EC50=67.11nM,Kd=360nM | P35557 | glucokinase isoform 2 | Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F | 349.416 | 3.0014 | 85.83 | 4 | 23 | 2 | 7 | 0.70732 |
1v79 | 2.5 | 2,004 | FR7 | A | 1001 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | P56658 | Adenosine deaminase | C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n1cnc(C(N)=O)c1 | 342.226 | 2.8435 | 81.14 | 6 | 22 | 2 | 4 | 0.846975 |
1v7a | 2.5 | 2,004 | FRC | A | 1001 | ki | = | 9.8 | nM | -8.008774 | MOAD | Ki=9.8nM | P56658 | adenosine deaminase | C[C@H](O)[C@@H](CCOc1ccc2ccccc2c1)n1cnc(C(N)=O)c1 | 339.395 | 2.5262 | 90.37 | 7 | 25 | 2 | 5 | 0.691922 |
1vaf | 2.9 | 2,004 | ARR | A | 902 | ic50 | = | 5,000 | nM | -5.30103 | BindingDB | IC50=5000nM | P29477 | Nitric oxide synthase, inducible | N=C(Nc1ccc(CC[NH2+]Cc2cccc(Cl)c2)cc1)c1cccs1 | 370.929 | 4.14507 | 52.49 | 7 | 25 | 3 | 2 | 0.326478 |
1vaf | 2.9 | 2,004 | ARR | B | 903 | ic50 | = | 5,000 | nM | -5.30103 | BindingDB | IC50=5000nM | P29477 | Nitric oxide synthase, inducible | N=C(Nc1ccc(CC[NH2+]Cc2cccc(Cl)c2)cc1)c1cccs1 | 370.929 | 4.14507 | 52.49 | 7 | 25 | 3 | 2 | 0.326478 |
1vag | 2.0 | 2,004 | ARR | A | 902 | ic50 | = | 120 | nM | -6.920819 | BindingDB | IC50=120nM | P29476 | Nitric-oxide synthase, brain | N=C(Nc1ccc(CC[NH2+]Cc2cccc(Cl)c2)cc1)c1cccs1 | 370.929 | 4.14507 | 52.49 | 7 | 25 | 3 | 2 | 0.326478 |
1vbm | 2.7 | 2,005 | YSA | A | 3001 | ki | = | 2.9 | nM | -8.537602 | BindingDB | Ki=2.9nM | P0AGJ9 | Tyrosyl-tRNA synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H](O)[C@H]1O | 510.509 | -3.0359 | 239.65 | 8 | 35 | 6 | 13 | 0.177228 |
1vbm | 2.7 | 2,005 | YSA | B | 3002 | ki | = | 2.9 | nM | -8.537602 | BindingDB | Ki=2.9nM | P0AGJ9 | Tyrosyl-tRNA synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H](O)[C@H]1O | 510.509 | -3.0359 | 239.65 | 8 | 35 | 6 | 13 | 0.177228 |
1vbn | 2.7 | 2,005 | YSA | A | 1001 | ki | = | 2.9 | nM | -8.537602 | BindingDB | Ki=2.9nM | P0AGJ9 | Tyrosyl-tRNA synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H](O)[C@H]1O | 510.509 | -3.0359 | 239.65 | 8 | 35 | 6 | 13 | 0.177228 |
1vbn | 2.7 | 2,005 | YSA | B | 1002 | ki | = | 2.9 | nM | -8.537602 | BindingDB | Ki=2.9nM | P0AGJ9 | Tyrosyl-tRNA synthetase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H](O)[C@H]1O | 510.509 | -3.0359 | 239.65 | 8 | 35 | 6 | 13 | 0.177228 |
1vc9 | 2.3 | 2,005 | ATP | B | 1002 | kd | = | 13 | uM | -4.886057 | MOAD | Kd=13.0uM | Q75UV1 | Ndx1 | 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 |
1vc9 | 2.3 | 2,005 | ATP | A | 1001 | kd | = | 13 | uM | -4.886057 | MOAD | Kd=13.0uM | Q75UV1 | Ndx1 | 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 |
1vcj | 2.4 | 2,004 | IBA | A | 1 | ic50 | = | 26 | uM | -4.585027 | MOAD | ic50=26.0uM | P03474 | NEURAMINIDASE | CCC(CC)Nc1cc(C(=O)[O-])ccc1N1C(=O)CC[C@@]1(C[NH3+])CO | 349.431 | -0.2496 | 120.34 | 8 | 25 | 3 | 5 | 0.597621 |
1vcu | 2.85 | 2,004 | DAN | A | 381 | ki | = | 25,000 | nM | -4.60206 | BindingDB | Ki=25000nM,IC50=37000nM | Q9Y3R4 | Sialidase 2 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
1vcu | 2.85 | 2,004 | DAN | B | 381 | ki | = | 25,000 | nM | -4.60206 | BindingDB | Ki=25000nM,IC50=37000nM | Q9Y3R4 | Sialidase 2 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
1vdv | 1.98 | 2,004 | YSH | A | 5101 | ic50 | = | 5.8 | nM | -8.236572 | BindingDB | IC50=5.8nM | P80457,P80457 | Xanthine dehydrogenase/oxidase,Xanthine dehydrogenase/oxidase | CC(C)(C)COc1ccc(-n2cc(C(=O)[O-])cn2)cc1C#N | 298.322 | 1.53238 | 90.97 | 4 | 22 | 0 | 6 | 0.853348 |
1vdv | 1.98 | 2,004 | YSH | B | 5102 | ic50 | = | 5.8 | nM | -8.236572 | BindingDB | IC50=5.8nM | P80457,P80457 | Xanthine dehydrogenase/oxidase,Xanthine dehydrogenase/oxidase | CC(C)(C)COc1ccc(-n2cc(C(=O)[O-])cn2)cc1C#N | 298.322 | 1.53238 | 90.97 | 4 | 22 | 0 | 6 | 0.853348 |
1veb | 2.89 | 2,005 | I05 | A | 351 | ic50 | = | 39 | nM | -7.408935 | BindingDB | IC50=39nM | P00517,P61925 | cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form | COc1ccc(O)c(C(=O)c2ccc(CO[C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F | 494.543 | 2.2069 | 114.36 | 8 | 36 | 3 | 6 | 0.413965 |
1vfn | 2.15 | 1,997 | HPA | A | 300 | ki | = | 2.5 | uM | -5.60206 | MOAD | Ki=2.5uM | P55859 | PURINE-NUCLEOSIDE PHOSPHORYLASE | O=c1[nH]cnc2nc[nH]c12 | 136.114 | -0.3538 | 74.43 | 0 | 10 | 2 | 3 | 0.519237 |
1vg0 | 2.2 | 2,004 | GER | A | 952 | kd | = | 0.8 | nM | -9.09691 | MOAD | Kd=0.8nM | P37727 | Rab proteins geranylgeranyltransferase component A 1 | C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C | 274.492 | 7.152 | 0 | 9 | 20 | 0 | 0 | 0.391447 |
1vid | 2.0 | 1,996 | DNC | A | 302 | ic50 | = | 12 | nM | -7.920819 | BindingDB | IC50=12nM | P22734 | CATECHOL O-METHYLTRANSFERASE | O=[N+]([O-])c1cc(O)c(O)c([N+](=O)[O-])c1 | 200.106 | 0.9142 | 126.74 | 2 | 14 | 2 | 6 | 0.414587 |
1vij | 2.4 | 1,999 | BAY | A | 201 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | P12499,P12499 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)[C@H](NC(=O)[C@@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C | 1,131.512 | 7.8956 | 225.14 | 25 | 80 | 6 | 10 | 0.032508 |
1vik | 2.4 | 1,998 | BAY | B | 201 | ic50 | = | 0.3 | nM | -9.522879 | MOAD | ic50=0.3nM | P12499,P12499 | HIV-1 PROTEASE,HIV-1 PROTEASE | CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C | 1,131.512 | 7.8956 | 225.14 | 25 | 80 | 6 | 10 | 0.032508 |
1vj3 | 2.1 | 2,004 | TAB | A | 300 | ic50 | = | 0.17 | uM | -6.769551 | MOAD | ic50=0.17uM | P16184 | DIHYDROFOLATE REDUCTASE | CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=NN(CCOC(C)=O)Cc2ccccc2)c1 | 467.961 | 4.5878 | 132.08 | 9 | 33 | 2 | 8 | 0.266925 |
1vj5 | 2.35 | 2,004 | CIU | A | 781 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | P34913 | epoxide hydrolase 2, cytoplasmic | O=C(Nc1ccc(I)cc1)NC1CCCCC1 | 344.196 | 3.7454 | 41.13 | 2 | 17 | 2 | 1 | 0.788692 |
1vj9 | 2.4 | 2,004 | 5IN | U | 300 | ki | = | 0.028 | uM | -7.552842 | MOAD | Ki=0.028uM | P00749 | plasminogen activator, urokinase | NC(=[NH2+])c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 | 568.676 | -1.0507 | 185.44 | 15 | 40 | 6 | 6 | 0.099722 |
1vja | 2.0 | 2,004 | 7IN | U | 300 | ki | = | 0.02 | uM | -7.69897 | MOAD | Ki=0.02uM | P00749 | plasminogen activator, urokinase | NC(=[NH2+])c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 | 478.551 | -3.2752 | 196.44 | 12 | 33 | 7 | 6 | 0.122589 |
1vjb | 3.2 | 2,004 | OHT | A | 100 | ic50 | = | 1,350 | nM | -5.869666 | BindingDB | IC50=1350nM,EC50=15nM | P62508 | Estrogen-related receptor gamma | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
1vjb | 3.2 | 2,004 | OHT | B | 200 | ic50 | = | 1,350 | nM | -5.869666 | BindingDB | IC50=1350nM,EC50=15nM | P62508 | Estrogen-related receptor gamma | CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 | 388.531 | 4.2846 | 33.9 | 8 | 29 | 2 | 2 | 0.564815 |
1vjc | 2.1 | 2,004 | ATP | A | 417 | kd | = | 0.263 | mM | -3.580044 | MOAD | Kd=0.263mM | Q7SIB7 | phosphoglycerate kinase | 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 |
1vjd | 1.9 | 2,004 | ATP | A | 417 | kd | = | 0.286 | mM | -3.543634 | MOAD | Kd=0.286mM | Q7SIB7 | phosphoglycerate kinase | 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 |
1vjy | 2.0 | 2,004 | 460 | A | 999 | ic50 | = | 0.023 | uM | -7.638272 | MOAD | ic50=0.023uM | P36897 | TGF-beta receptor type I | Cc1cccc(C2=C(c3ccc4ncccc4n3)CNN2)n1 | 289.342 | 2.30932 | 62.73 | 2 | 22 | 2 | 5 | 0.757768 |
1vkj | 2.5 | 2,004 | A3P | A | 602 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | O35310 | heparan sulfate (glucosamine) 3-O-sulfotransferase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
1vkj | 2.5 | 2,004 | A3P | A | 604 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | O35310,O35310 | heparan sulfate (glucosamine) 3-O-sulfotransferase 1,heparan sulfate (glucosamine) 3-O-sulfotransferase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
1vkj | 2.5 | 2,004 | A3P | A | 603 | kd | = | 14 | uM | -4.853872 | MOAD | Kd=14.0uM | O35310 | heparan sulfate (glucosamine) 3-O-sulfotransferase 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O | 423.171 | -4.274 | 243.92 | 6 | 27 | 2 | 15 | 0.417714 |
1vm1 | 2.02 | 2,004 | TAZ | A | 504 | ki | = | 220 | nM | -6.657577 | BindingDB | Ki=2.2e+2nM,IC50=222nM | P0AD64 | BETA-LACTAMASE SHV-1 | C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O | 299.288 | -2.8579 | 125.29 | 3 | 20 | 0 | 8 | 0.549513 |
1vot | 2.5 | 1,997 | HUP | A | 999 | ki | = | 250 | nM | -6.60206 | MOAD | Ki=250.0nM | P04058 | ACETYLCHOLINESTERASE | CC=C1[C@H]2C=C(C)C[C@]1([NH3+])c1ccc(=O)[nH]c1C2 | 243.33 | 1.2807 | 60.5 | 0 | 18 | 2 | 1 | 0.662515 |
1vpo | 2.15 | 2,004 | TES | H | 1010 | kd | = | 0 | M | -7.19382 | MOAD | Kd=6.4e-08M | null | null | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 288.431 | 3.8792 | 37.3 | 0 | 21 | 1 | 2 | 0.73423 |
1vrt | 2.2 | 1,996 | NVP | A | 999 | ic50 | = | 0.08 | uM | -7.09691 | MOAD | ic50=0.08uM | P04585,P04585 | HIV-1 REVERSE TRANSCRIPTASE,HIV-1 REVERSE TRANSCRIPTASE | Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1 | 266.304 | 2.65122 | 58.12 | 1 | 20 | 1 | 4 | 0.861716 |
1vru | 2.4 | 1,996 | AAP | A | 999 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | P04585,P04585 | HIV-1 REVERSE TRANSCRIPTASE,HIV-1 REVERSE TRANSCRIPTASE | CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c1c(Cl)cccc1Cl | 351.233 | 4.14292 | 72.19 | 5 | 23 | 2 | 3 | 0.795404 |
1vso | 1.85 | 2,007 | AT1 | A | 258 | ki | = | 18,980 | nM | -4.721704 | MOAD | Ki=18980.0nM | P22756 | Glutamate receptor, ionotropic kainate 1 | CC(C)(C)c1onc(OCP(=O)([O-])[O-])c1C[C@H]([NH3+])C(=O)[O-] | 320.238 | -2.875 | 166.22 | 6 | 21 | 1 | 8 | 0.545485 |
1vwf | 1.92 | 1,998 | ACE-NH2 | P | 0-9 | kd | = | 2,200 | nM | -5.657577 | MOAD | Kd=2200.0nM | P22629 | STREPTAVIDIN | CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(N)=O | 879.036 | -4.3891 | 321.29 | 20 | 60 | 10 | 13 | 0.055815 |
1vyf | 1.85 | 2,004 | OLA | A | 1134 | kd | = | 9 | nM | -8.045757 | MOAD | Kd=9.0nM | P29498 | 14 KDA FATTY ACID BINDING PROTEIN | CCCCCCCC/C=C\CCCCCCCC(=O)[O-] | 281.46 | 4.7738 | 40.13 | 15 | 20 | 0 | 2 | 0.320154 |
1vyg | 2.4 | 2,004 | ACD | A | 1134 | kd | = | 10 | nM | -8 | MOAD | Kd=10.0nM | P29498 | FATTY ACID BINDING PROTEIN | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] | 303.466 | 4.882 | 40.13 | 14 | 22 | 0 | 2 | 0.338699 |
1vyp | 1.27 | 2,004 | TNF | X | 500 | kd | = | 0.07 | uM | -7.154902 | MOAD | Kd=0.07uM | P71278 | PENTAERYTHRITOL TETRANITRATE REDUCTASE | O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | 229.104 | 1.1168 | 149.65 | 3 | 16 | 1 | 7 | 0.601627 |
1vyq | 2.4 | 2,005 | DUX | A | 1160 | ki | = | 4.98 | uM | -5.302771 | MOAD | Ki=4.98uM | Q8II92,Q8II92 | DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE,DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE | O=c1ccn([C@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 | 472.516 | 4.1709 | 73.32 | 7 | 35 | 1 | 5 | 0.409974 |
1vyq | 2.4 | 2,005 | DUX | B | 1160 | ki | = | 4.98 | uM | -5.302771 | MOAD | Ki=4.98uM | Q8II92,Q8II92 | DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE,DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE | O=c1ccn([C@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 | 472.516 | 4.1709 | 73.32 | 7 | 35 | 1 | 5 | 0.409974 |
1vyq | 2.4 | 2,005 | DUX | C | 1160 | ki | = | 4.98 | uM | -5.302771 | MOAD | Ki=4.98uM | Q8II92,Q8II92 | DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE,DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE | O=c1ccn([C@H]2C[C@H](F)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 | 472.516 | 4.1709 | 73.32 | 7 | 35 | 1 | 5 | 0.409974 |
1vys | 1.8 | 2,004 | TNF | X | 500 | kd | = | 0.24 | uM | -6.619789 | MOAD | Kd=0.24uM | P71278 | PENTAERYTHRITOL TETRANITRATE REDUCTASE | O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | 229.104 | 1.1168 | 149.65 | 3 | 16 | 1 | 7 | 0.601627 |
1vyw | 2.3 | 2,004 | 292 | A | 2300 | ic50 | = | 37 | nM | -7.431798 | MOAD | ic50=37.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1 | 291.354 | 3.6215 | 57.78 | 4 | 22 | 2 | 2 | 0.770994 |
1vyw | 2.3 | 2,004 | 292 | C | 2300 | ic50 | = | 37 | nM | -7.431798 | MOAD | ic50=37.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1 | 291.354 | 3.6215 | 57.78 | 4 | 22 | 2 | 2 | 0.770994 |
1vyz | 2.21 | 2,004 | N5B | A | 300 | ic50 | = | 290 | nM | -6.537602 | MOAD | ic50=290.0nM | P24941 | CELL DIVISION PROTEIN KINASE 2 | O=C(Nc1cc(C2CC2)n[nH]1)c1ccccc1 | 227.267 | 2.5394 | 57.78 | 3 | 17 | 2 | 2 | 0.846103 |
1vzc | 2.5 | 1,997 | UFP | A | 317 | kd | = | 10 | nM | -8 | BindingDB | Ki=14nM,Kd=10nM | P00469 | THYMIDYLATE SYNTHASE | O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
1vzd | 2.5 | 1,997 | UFP | A | 317 | kd | = | 10 | nM | -8 | BindingDB | Ki=14nM,Kd=10nM | P00469 | THYMIDYLATE SYNTHASE | O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F | 324.157 | -2.8306 | 156.74 | 4 | 21 | 2 | 9 | 0.561025 |
1vzq | 1.54 | 2,005 | SHY | H | 1256 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P00734,P00734 | THROMBIN HEAVY,THROMBIN LIGHT | NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3[C@@H]3C[C@@H](O)C[N@@H+]32)cc1 | 450.495 | -2.2461 | 132.12 | 4 | 33 | 4 | 5 | 0.236538 |
1vzt | 2.0 | 2,005 | UDP | B | 2370 | kd | ~ | 0.032 | mM | -4.49485 | MOAD | Kd~0.032mM | P14769 | N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 401.137 | -4.5139 | 226.33 | 6 | 25 | 3 | 13 | 0.383169 |
1vzt | 2.0 | 2,005 | UDP | A | 1370 | kd | ~ | 0.032 | mM | -4.49485 | MOAD | Kd~0.032mM | P14769 | N-ACETYLLACTOSAMINIDE ALPHA-1,3-GALACTOSYLTRANSFERASE | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 401.137 | -4.5139 | 226.33 | 6 | 25 | 3 | 13 | 0.383169 |
1w0c | 2.6 | 2,004 | TAQ | E | 301 | kd | = | 58,750 | nM | -4.230992 | BindingDB | Kd=58750nM | Q01782,Q01782 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1ccc2nc(N)nc(N)c2c1 | 175.195 | 0.3764 | 103.84 | 0 | 13 | 3 | 5 | 0.501835 |
1w0c | 2.6 | 2,004 | TAQ | D | 301 | kd | = | 58,750 | nM | -4.230992 | BindingDB | Kd=58750nM | Q01782,Q01782 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1ccc2nc(N)nc(N)c2c1 | 175.195 | 0.3764 | 103.84 | 0 | 13 | 3 | 5 | 0.501835 |
1w0c | 2.6 | 2,004 | TAQ | A | 301 | kd | = | 58,750 | nM | -4.230992 | BindingDB | Kd=58750nM | Q01782,Q01782 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1ccc2nc(N)nc(N)c2c1 | 175.195 | 0.3764 | 103.84 | 0 | 13 | 3 | 5 | 0.501835 |
1w0c | 2.6 | 2,004 | TAQ | B | 301 | kd | = | 58,750 | nM | -4.230992 | BindingDB | Kd=58750nM | Q01782,Q01782 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1ccc2nc(N)nc(N)c2c1 | 175.195 | 0.3764 | 103.84 | 0 | 13 | 3 | 5 | 0.501835 |
1w0c | 2.6 | 2,004 | TAQ | C | 301 | kd | = | 58,750 | nM | -4.230992 | BindingDB | Kd=58750nM | Q01782,Q01782 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1ccc2nc(N)nc(N)c2c1 | 175.195 | 0.3764 | 103.84 | 0 | 13 | 3 | 5 | 0.501835 |
1w0c | 2.6 | 2,004 | TAQ | F | 301 | kd | = | 58,750 | nM | -4.230992 | BindingDB | Kd=58750nM | Q01782,Q01782 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1ccc2nc(N)nc(N)c2c1 | 175.195 | 0.3764 | 103.84 | 0 | 13 | 3 | 5 | 0.501835 |
1w0c | 2.6 | 2,004 | TAQ | G | 301 | kd | = | 58,750 | nM | -4.230992 | BindingDB | Kd=58750nM | Q01782,Q01782 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1ccc2nc(N)nc(N)c2c1 | 175.195 | 0.3764 | 103.84 | 0 | 13 | 3 | 5 | 0.501835 |
1w0c | 2.6 | 2,004 | TAQ | H | 301 | kd | = | 58,750 | nM | -4.230992 | BindingDB | Kd=58750nM | Q01782,Q01782 | PTERIDINE REDUCTASE,PTERIDINE REDUCTASE | Nc1ccc2nc(N)nc(N)c2c1 | 175.195 | 0.3764 | 103.84 | 0 | 13 | 3 | 5 | 0.501835 |
1w0o | 1.9 | 2,004 | SIA | A | 1783 | kd | ~ | 30 | uM | -4.522879 | MOAD | Kd~30.0uM | P0C6E9 | SIALIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@@H]1O | 308.263 | -5.2065 | 179.61 | 5 | 21 | 6 | 9 | 0.289142 |
1w0o | 1.9 | 2,004 | DAN | A | 1778 | kd | ~ | 37 | uM | -4.431798 | MOAD | Kd~37.0uM | P0C6E9 | SIALIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
1w0p | 1.6 | 2,004 | SIA | A | 1784 | kd | ~ | 30 | uM | -4.522879 | MOAD | Kd~30.0uM | P0C6E9 | SIALIDASE | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@@H]1O | 308.263 | -5.2065 | 179.61 | 5 | 21 | 6 | 9 | 0.289142 |
1w0x | 2.2 | 2,005 | OLO | C | 1299 | ic50 | = | 7,000 | nM | -5.154902 | BindingDB | IC50=7000nM | P24941 | CYCLIN-DEPENDENT KINASE 2 | Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21 | 298.35 | 1.3796 | 87.89 | 6 | 22 | 3 | 7 | 0.637033 |
1w0y | 2.5 | 2,005 | 771 | H | 1258 | ki | = | 0.38 | uM | -6.420216 | MOAD | Ki=0.38uM | P08709,P08709 | BLOOD COAGULATION FACTOR VIIA,BLOOD COAGULATION FACTOR VIIA | COc1cc(CNc2ccc(C(N)=[NH2+])cc2)c(NS(C)(=O)=O)cc1OCc1ccccc1 | 455.56 | 1.7222 | 128.27 | 10 | 32 | 4 | 5 | 0.272233 |
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