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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4n8q | 2.08 | 2,014 | FA0 | A | 601 | ki | = | 380 | uM | -3.420216 | MOAD | Ki=380.0uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Nc1cc(F)ccc1C(=O)[O-] | 154.12 | -0.2286 | 66.15 | 1 | 11 | 1 | 3 | 0.568015 |
4n8q | 2.08 | 2,014 | FA0 | B | 601 | ki | = | 380 | uM | -3.420216 | MOAD | Ki=380.0uM | P9WFX5 | Anthranilate phosphoribosyltransferase | Nc1cc(F)ccc1C(=O)[O-] | 154.12 | -0.2286 | 66.15 | 1 | 11 | 1 | 3 | 0.568015 |
4n8r | 2.03 | 2,014 | K08 | A | 501 | ic50 | = | 16.8 | uM | -4.774691 | MOAD | ic50=16.8uM | P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | CC1=C(CCc2nnn[nH]2)c2ccccc2C1=Cc1ccc(C(C)C)cc1 | 356.473 | 5.2836 | 54.46 | 5 | 27 | 1 | 3 | 0.676165 |
4n8r | 2.03 | 2,014 | K08 | D | 501 | ic50 | = | 16.8 | uM | -4.774691 | MOAD | ic50=16.8uM | P19793,P19793 | Retinoic acid receptor RXR-alpha,Retinoic acid receptor RXR-alpha | CC1=C(CCc2nnn[nH]2)c2ccccc2C1=Cc1ccc(C(C)C)cc1 | 356.473 | 5.2836 | 54.46 | 5 | 27 | 1 | 3 | 0.676165 |
4n98 | 1.7 | 2,013 | 4FC | A | 401 | ki | = | 280 | uM | -3.552842 | MOAD | Ki=280.0uM | P0A988 | DNA polymerase III subunit beta | O=C([O-])c1ccc(-c2ccc(F)cc2)cc1 | 215.203 | 1.8562 | 40.13 | 2 | 16 | 0 | 2 | 0.766605 |
4n99 | 2.3 | 2,013 | 2J1 | A | 401 | ki | = | 216 | uM | -3.665546 | MOAD | Ki=216.0uM | P0A988 | DNA polymerase III subunit beta | O=C([O-])c1cc2[nH]c3c(c2cc1Cl)CCCC3 | 248.689 | 2.0636 | 55.92 | 1 | 17 | 1 | 2 | 0.839956 |
4n9a | 1.9 | 2,013 | 2J2 | A | 404 | ki | = | 64 | uM | -4.19382 | MOAD | Ki=64.0uM | P0A988 | DNA polymerase III subunit beta | O=C([O-])[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 | 248.689 | 1.9911 | 55.92 | 1 | 17 | 1 | 2 | 0.83918 |
4n9b | 2.859 | 2,014 | 2HH | A | 602 | kd | = | 5,200 | nM | -5.283997 | BindingDB | IC50=91000nM,Kd=5200nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | Cn1nccc1C(=O)Nc1cccnc1 | 202.217 | 1.0674 | 59.81 | 2 | 15 | 1 | 4 | 0.791877 |
4n9b | 2.859 | 2,014 | 2HH | B | 602 | kd | = | 5,200 | nM | -5.283997 | BindingDB | IC50=91000nM,Kd=5200nM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | Cn1nccc1C(=O)Nc1cccnc1 | 202.217 | 1.0674 | 59.81 | 2 | 15 | 1 | 4 | 0.791877 |
4n9c | 1.751 | 2,014 | 2ZM | A | 601 | kd | = | 126 | uM | -3.899629 | MOAD | Kd=126.0uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=[N+]([O-])c1ccc2[nH]cnc2c1 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
4n9c | 1.751 | 2,014 | 2ZM | B | 601 | kd | = | 126 | uM | -3.899629 | MOAD | Kd=126.0uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=[N+]([O-])c1ccc2[nH]cnc2c1 | 163.136 | 1.4711 | 71.82 | 1 | 12 | 1 | 3 | 0.510667 |
4n9d | 1.701 | 2,014 | 2HJ | A | 601 | ic50 | = | 0.019 | uM | -7.721246 | MOAD | ic50=0.019uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1 | 423.538 | 4.1099 | 88.16 | 6 | 30 | 2 | 4 | 0.624501 |
4n9d | 1.701 | 2,014 | 2HJ | B | 601 | ic50 | = | 0.019 | uM | -7.721246 | MOAD | ic50=0.019uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1 | 423.538 | 4.1099 | 88.16 | 6 | 30 | 2 | 4 | 0.624501 |
4n9e | 1.72 | 2,014 | 2HL | A | 601 | ic50 | = | 0.015 | uM | -7.823909 | MOAD | ic50=0.015uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(Nc1cccnc1)c1ccc2c(c1)ncn2CC1CCN(C(=O)c2ccccc2)CC1 | 439.519 | 4.236 | 80.12 | 5 | 33 | 1 | 5 | 0.504528 |
4n9e | 1.72 | 2,014 | 2HL | B | 601 | ic50 | = | 0.015 | uM | -7.823909 | MOAD | ic50=0.015uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C(Nc1cccnc1)c1ccc2c(c1)ncn2CC1CCN(C(=O)c2ccccc2)CC1 | 439.519 | 4.236 | 80.12 | 5 | 33 | 1 | 5 | 0.504528 |
4n9i | 2.19 | 2,014 | PCG | A | 301 | kd | = | 25.6 | uM | -4.59176 | MOAD | Kd=25.6uM | C3SQJ7,C3SQJ7 | Catabolite gene activator,Catabolite gene activator | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
4n9i | 2.19 | 2,014 | PCG | B | 301 | kd | = | 25.6 | uM | -4.59176 | MOAD | Kd=25.6uM | C3SQJ7,C3SQJ7 | Catabolite gene activator,Catabolite gene activator | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
4n9i | 2.19 | 2,014 | PCG | C | 301 | kd | = | 25.6 | uM | -4.59176 | MOAD | Kd=25.6uM | C3SQJ7,C3SQJ7 | Catabolite gene activator,Catabolite gene activator | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
4n9i | 2.19 | 2,014 | PCG | D | 301 | kd | = | 25.6 | uM | -4.59176 | MOAD | Kd=25.6uM | C3SQJ7,C3SQJ7 | Catabolite gene activator,Catabolite gene activator | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 | 344.2 | -2.1561 | 177.64 | 1 | 23 | 3 | 11 | 0.482666 |
4n9u | 2.11 | 2,014 | RIS | A | 404 | ki | = | 82.2 | nM | -7.085128 | BindingDB | IC50=11nM,Ki=82.2nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] | 279.081 | -2.9024 | 159.5 | 4 | 17 | 1 | 8 | 0.57389 |
4na7 | 2.8 | 2,014 | 1T5 | A | 301 | ki | = | 0.2 | nM | -9.69897 | BindingDB | Ki=0.200000nM | P03951 | Coagulation factor XI | CC(C)CC(=O)Nc1cc(-c2ccc(C(N)=O)cc2C(=O)[O-])cc([C@@H]2C[C@](C)(c3ccccc3)c3cc(C(N)=[NH2+])ccc3N2)c1 | 603.723 | 3.1279 | 175.96 | 9 | 45 | 5 | 5 | 0.145026 |
4na8 | 2.3 | 2,014 | 1T6 | A | 301 | ki | = | 1.5 | nM | -8.823909 | MOAD | Ki=1.5nM | P03951 | Coagulation factor XI | C[C@]1(c2ccccc2)C[C@@H](c2cccc(-c3ccc(C(N)=O)cc3C(=O)[O-])c2)Nc2ccc(C(N)=[NH2+])cc21 | 504.59 | 2.1433 | 146.86 | 6 | 38 | 4 | 4 | 0.234662 |
4na9 | 2.24 | 2,014 | 1T7 | H | 301 | ki | = | 41 | nM | -7.387216 | MOAD | Ki=41.0nM | P08709,P08709 | Coagulation factor VII heavy chain,Coagulation factor VII light chain | NC(=[NH2+])c1ccc2c(c1)[C@@H](c1ccccc1)C[C@@H](c1cc(N)cc(-c3ccccc3C(=O)[O-])c1)N2 | 462.553 | 2.4525 | 129.79 | 5 | 35 | 4 | 4 | 0.205646 |
4nak | 1.8 | 2,014 | PBQ | A | 401 | ic50 | = | 1.4 | uM | -5.853872 | MOAD | ic50=1.4uM | P69834 | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic | Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br | 553.668 | 6.1998 | 36.02 | 1 | 17 | 2 | 1 | 0.433628 |
4nal | 1.8 | 2,014 | H70 | A | 401 | ic50 | = | 2.2 | uM | -5.657577 | MOAD | ic50=2.2uM | P69834 | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic | Oc1c(Cl)cc(Cl)cc1-c1[nH]c(Br)c(Br)c1Br | 464.766 | 5.9816 | 36.02 | 1 | 17 | 2 | 1 | 0.534845 |
4nan | 1.8 | 2,014 | 2JM | A | 401 | ic50 | = | 19 | uM | -4.721246 | MOAD | ic50=19.0uM | P69834 | 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase, chloroplastic | Oc1c(Br)cccc1-c1[nH]c(Br)c(Br)c1Br | 474.772 | 5.4373 | 36.02 | 1 | 16 | 2 | 1 | 0.567401 |
4nb6 | 2.85 | 2,013 | 444 | A | 501 | ki | = | 51 | nM | -7.29243 | BindingDB | IC50=60nM,EC50=54nM,Ki=51nM | P51449 | Nuclear receptor ROR-gamma | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
4nb6 | 2.85 | 2,013 | 444 | B | 501 | ki | = | 51 | nM | -7.29243 | BindingDB | IC50=60nM,EC50=54nM,Ki=51nM | P51449 | Nuclear receptor ROR-gamma | O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 | 481.336 | 4.7564 | 57.61 | 5 | 31 | 1 | 3 | 0.627349 |
4nbk | 1.936 | 2,014 | 2J5 | A | 401 | kd | = | 136 | uM | -3.866461 | MOAD | Kd=136.0uM | P55212,P55212 | Caspase-6,Caspase-6 | Cc1cccnc1NCc1ccccc1O | 214.268 | 2.70772 | 45.15 | 3 | 16 | 2 | 3 | 0.825301 |
4nbl | 1.756 | 2,014 | 2J6 | A | 401 | kd | = | 0.47 | uM | -6.327902 | MOAD | Kd=0.47uM | P55212,P55212 | Caspase-6,Caspase-6 | Oc1cc(F)ccc1CNc1ncccc1-c1ncccn1 | 296.305 | 2.9954 | 70.93 | 4 | 22 | 2 | 5 | 0.774163 |
4nbn | 1.75 | 2,013 | 2J7 | B | 401 | kd | = | 44 | uM | -4.356547 | MOAD | Kd=44.0uM | P55212,P55212 | Caspase-6,Caspase-6 | Oc1ccccc1CNc1cc(NCc2ccccc2O)ncn1 | 322.368 | 3.112 | 90.3 | 6 | 24 | 4 | 6 | 0.557386 |
4nct | 2.597 | 2,015 | 2K2 | A | 501 | kd | = | 100 | nM | -7 | BindingDB | Kd=100nM | Q13627,Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A | CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 570.649 | 5.9068 | 77.73 | 3 | 43 | 1 | 6 | 0.287218 |
4nct | 2.597 | 2,015 | 2K2 | B | 501 | kd | = | 100 | nM | -7 | BindingDB | Kd=100nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 570.649 | 5.9068 | 77.73 | 3 | 43 | 1 | 6 | 0.287218 |
4nct | 2.597 | 2,015 | 2K2 | C | 501 | kd | = | 100 | nM | -7 | BindingDB | Kd=100nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 570.649 | 5.9068 | 77.73 | 3 | 43 | 1 | 6 | 0.287218 |
4nct | 2.597 | 2,015 | 2K2 | D | 501 | kd | = | 100 | nM | -7 | BindingDB | Kd=100nM | Q13627 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | 570.649 | 5.9068 | 77.73 | 3 | 43 | 1 | 6 | 0.287218 |
4neu | 2.57 | 2,013 | Q1A | A | 402 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM | Q13546 | Receptor-interacting serine/threonine-protein kinase 1 | CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1 | 401.47 | 5.4135 | 106.07 | 3 | 30 | 3 | 5 | 0.425279 |
4neu | 2.57 | 2,013 | Q1A | B | 401 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM | Q13546 | Receptor-interacting serine/threonine-protein kinase 1 | CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1 | 401.47 | 5.4135 | 106.07 | 3 | 30 | 3 | 5 | 0.425279 |
4nev | 2.5 | 2,014 | 2JR | A | 502 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | c1cc2cc(-c3ncc(C4([NH+]5CCCC5)CCCCC4)s3)ccc2[nH]1 | 352.527 | 4.1295 | 33.12 | 3 | 25 | 2 | 2 | 0.729939 |
4nev | 2.5 | 2,014 | 2JR | B | 502 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | Q389T8,Q389T8 | Trypanothione reductase,Trypanothione reductase | c1cc2cc(-c3ncc(C4([NH+]5CCCC5)CCCCC4)s3)ccc2[nH]1 | 352.527 | 4.1295 | 33.12 | 3 | 25 | 2 | 2 | 0.729939 |
4nev | 2.5 | 2,014 | 2JR | B | 509 | ki | = | 12 | uM | -4.920819 | MOAD | Ki=12.0uM | Q389T8 | Trypanothione reductase | c1cc2cc(-c3ncc(C4([NH+]5CCCC5)CCCCC4)s3)ccc2[nH]1 | 352.527 | 4.1295 | 33.12 | 3 | 25 | 2 | 2 | 0.729939 |
4nf5 | 1.903 | 2,014 | 2JJ | B | 301 | ki | = | 390 | nM | -6.408935 | BindingDB | Ki=390nM | Q00959 | Glutamate receptor ionotropic, NMDA 2A | [NH3+][C@H](CCCP(=O)([O-])[O-])C(=O)[O-] | 195.111 | -3.9593 | 130.96 | 5 | 12 | 1 | 5 | 0.446843 |
4nf6 | 2.1 | 2,014 | 2JL | B | 301 | ki | = | 0.82 | uM | -6.086186 | MOAD | Ki=0.82uM | Q00959 | Glutamate receptor ionotropic, NMDA 2A | O=C([O-])[C@@H]1[C@H](C(=O)[O-])[NH2+]CCN1C(=O)c1ccc2c(ccc3ccccc32)c1 | 377.376 | -1.7508 | 117.18 | 3 | 28 | 1 | 5 | 0.543385 |
4nfi | 1.85 | 2,014 | JD5 | F | 401 | ic50 | = | 16 | nM | -7.79588 | BindingDB | IC50=16nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(Nc1cncc(-c2ccc(OC3CC3)cc2)c1)P(=O)([O-])[O-] | 396.232 | -0.1873 | 160.53 | 7 | 26 | 1 | 9 | 0.625591 |
4nfj | 2.05 | 2,014 | JD5 | F | 401 | ic50 | = | 16 | nM | -7.79588 | BindingDB | IC50=16nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(Nc1cncc(-c2ccc(OC3CC3)cc2)c1)P(=O)([O-])[O-] | 396.232 | -0.1873 | 160.53 | 7 | 26 | 1 | 9 | 0.625591 |
4nfk | 1.85 | 2,014 | JD5 | F | 404 | ic50 | = | 16 | nM | -7.79588 | BindingDB | IC50=16nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(Nc1cncc(-c2ccc(OC3CC3)cc2)c1)P(=O)([O-])[O-] | 396.232 | -0.1873 | 160.53 | 7 | 26 | 1 | 9 | 0.625591 |
4nfl | 1.375 | 2,014 | 2JW | A | 303 | ki | = | 22.1 | uM | -4.655608 | MOAD | Ki=22.1uM | Q9NPB1 | 5'(3')-deoxyribonucleotidase, mitochondrial | Cc1cn([C@H]2C[C@H]3O[C@](c4ccc([N+](=O)[O-])cc4)(P(=O)([O-])[O-])OC[C@H]3O2)c(=O)[nH]c1=O | 453.3 | -0.81968 | 188.88 | 4 | 31 | 1 | 11 | 0.34774 |
4nfn | 1.42 | 2,014 | 2KC | A | 401 | ic50 | = | 120 | nM | -6.920819 | MOAD | ic50=120.0nM | Q5TCY1 | Tau-tubulin kinase 1 | C[C@]1([NH3+])CC[N@H+](Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23)CC1 | 433.354 | 1.1203 | 94.53 | 4 | 27 | 4 | 5 | 0.496253 |
4ng2 | 2.413 | 2,013 | OHN | A | 201 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084 | Transcriptional activator protein LasR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
4ng2 | 2.413 | 2,013 | OHN | B | 201 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084 | Transcriptional activator protein LasR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
4ng2 | 2.413 | 2,013 | OHN | C | 201 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084 | Transcriptional activator protein LasR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
4ng2 | 2.413 | 2,013 | OHN | D | 201 | ec50 | = | 139 | nM | -6.856985 | BindingDB | EC50=139nM | P25084 | Transcriptional activator protein LasR | CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O | 297.395 | 2.518 | 72.47 | 11 | 21 | 1 | 4 | 0.361181 |
4ng5 | 1.1 | 2,013 | PFB | A | 378 | ki | = | 1.9 | uM | -5.721246 | MOAD | Ki=1.9uM | P00327,P00327 | Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain | OCc1c(F)c(F)c(F)c(F)c1F | 198.09 | 1.8744 | 20.23 | 1 | 13 | 1 | 1 | 0.414603 |
4ng5 | 1.1 | 2,013 | PFB | B | 378 | ki | = | 1.9 | uM | -5.721246 | MOAD | Ki=1.9uM | P00327,P00327 | Alcohol dehydrogenase E chain,Alcohol dehydrogenase E chain | OCc1c(F)c(F)c(F)c(F)c1F | 198.09 | 1.8744 | 20.23 | 1 | 13 | 1 | 1 | 0.414603 |
4ng6 | 2.35 | 2,014 | RIS | A | 405 | ki | = | 82.2 | nM | -7.085128 | BindingDB | IC50=11nM,Ki=82.2nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] | 279.081 | -2.9024 | 159.5 | 4 | 17 | 1 | 8 | 0.57389 |
4ngm | 1.84 | 2,014 | JB7 | A | 821 | ki | = | 0.0449 | nM | -10.347754 | BindingDB | Ki=0.044900nM | Q04609 | Glutamate carboxypeptidase 2 | CC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])Cc1ccc(Br)cc1 | 527.348 | -1.9658 | 181.83 | 14 | 33 | 2 | 8 | 0.261449 |
4ngr | 1.9 | 2,014 | J21 | A | 814 | ki | = | 0.268 | nM | -9.571865 | BindingDB | Ki=0.268000nM | Q04609 | Glutamate carboxypeptidase 2 | CC(=O)NCCOc1cc(Br)ccc1C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] | 600.399 | -3.0696 | 228.95 | 17 | 38 | 4 | 10 | 0.131905 |
4nh7 | 2.0 | 2,014 | E0G | A | 301 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P07900,P07900 | Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha | CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 | 464.488 | 3.8605 | 110.24 | 4 | 33 | 3 | 6 | 0.63655 |
4nh7 | 2.0 | 2,014 | E0G | B | 301 | ki | = | 4 | nM | -8.39794 | MOAD | Ki=4.0nM | P07900,P07900 | Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha | CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 | 464.488 | 3.8605 | 110.24 | 4 | 33 | 3 | 6 | 0.63655 |
4nh8 | 1.65 | 2,014 | 2LC | A | 301 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P07900 | Heat shock protein HSP 90-alpha | Cc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2 | 399.466 | 3.37962 | 86.35 | 4 | 29 | 2 | 5 | 0.825265 |
4nh9 | 2.77 | 2,014 | 2LC | A | 401 | ki | = | 375 | nM | -6.425969 | BindingDB | Ki=375nM | P14625 | Endoplasmin | Cc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2 | 399.466 | 3.37962 | 86.35 | 4 | 29 | 2 | 5 | 0.825265 |
4nie | 2.01 | 2,013 | NBH | A | 601 | ic50 | >= | 25,000 | nM | -4.60206 | BindingDB | EC50=20nM,IC50=>25000nM | P51449,P51449 | Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma | CCC[N@@H+](Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1 | 465.639 | 3.6565 | 67.68 | 11 | 33 | 2 | 3 | 0.454216 |
4nie | 2.01 | 2,013 | NBH | B | 601 | ic50 | >= | 25,000 | nM | -4.60206 | BindingDB | EC50=20nM,IC50=>25000nM | P51449,P51449 | Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma | CCC[N@@H+](Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1 | 465.639 | 3.6565 | 67.68 | 11 | 33 | 2 | 3 | 0.454216 |
4nj3 | 1.848 | 2,013 | 2KD | A | 301 | kd | = | 0.3 | uM | -6.522879 | MOAD | Kd=0.3uM | P24941 | Cyclin-dependent kinase 2 | COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)[O-])c2cc(-c3cccc(Cl)c3)ccc2n1 | 503.918 | 3.1384 | 128.65 | 7 | 36 | 2 | 7 | 0.370558 |
4njd | 2.5 | 2,014 | NJD | A | 600 | ic50 | = | 0.79 | uM | -6.102373 | MOAD | ic50=0.79uM | O96013 | Serine/threonine-protein kinase PAK 4 | COc1nc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3[nH]ncc3c2)n1 | 400.446 | 3.636 | 116.43 | 7 | 30 | 4 | 7 | 0.329506 |
4nka | 2.19 | 2,013 | 2K7 | A | 805 | kd | = | 447 | nM | -6.349692 | MOAD | Kd=447.0nM | P11362 | Fibroblast growth factor receptor 1 | COc1ccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)[nH]n2)cc1OC | 435.488 | 3.65422 | 123.01 | 10 | 32 | 3 | 9 | 0.342325 |
4nka | 2.19 | 2,013 | 2K7 | B | 803 | kd | = | 447 | nM | -6.349692 | MOAD | Kd=447.0nM | P11362 | Fibroblast growth factor receptor 1 | COc1ccc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)[nH]n2)cc1OC | 435.488 | 3.65422 | 123.01 | 10 | 32 | 3 | 9 | 0.342325 |
4nke | 1.46 | 2,014 | RIS | A | 404 | ki | = | 82.2 | nM | -7.085128 | BindingDB | IC50=11nM,Ki=82.2nM | P14324 | Farnesyl pyrophosphate synthase | O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-] | 279.081 | -2.9024 | 159.5 | 4 | 17 | 1 | 8 | 0.57389 |
4nkf | 2.0 | 2,014 | 210 | A | 404 | ki | = | 55.9 | nM | -7.252588 | BindingDB | IC50=200nM,Ki=55.9nM | P14324 | Farnesyl pyrophosphate synthase | [NH3+]CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 232.045 | -4.9081 | 174.25 | 4 | 13 | 2 | 7 | 0.456018 |
4nks | 2.5 | 2,013 | 2M2 | A | 801 | kd | = | 69.1 | nM | -7.160522 | MOAD | Kd=69.1nM | P11362 | Fibroblast growth factor receptor 1 | Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1 | 375.436 | 3.63702 | 104.55 | 8 | 28 | 3 | 7 | 0.431739 |
4nks | 2.5 | 2,013 | 2M2 | B | 801 | kd | = | 69.1 | nM | -7.160522 | MOAD | Kd=69.1nM | P11362 | Fibroblast growth factor receptor 1 | Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1 | 375.436 | 3.63702 | 104.55 | 8 | 28 | 3 | 7 | 0.431739 |
4nkw | 2.5 | 2,014 | PLO | A | 601 | kd | < | 100 | nM | -7 | MOAD | Kd<100.0nM | P05093 | Steroid 17-alpha-hydroxylase/17,20 lyase | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 316.485 | 4.5153 | 37.3 | 1 | 23 | 1 | 2 | 0.722421 |
4nkw | 2.5 | 2,014 | PLO | B | 601 | kd | < | 100 | nM | -7 | MOAD | Kd<100.0nM | P05093 | Steroid 17-alpha-hydroxylase/17,20 lyase | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 316.485 | 4.5153 | 37.3 | 1 | 23 | 1 | 2 | 0.722421 |
4nkw | 2.5 | 2,014 | PLO | C | 601 | kd | < | 100 | nM | -7 | MOAD | Kd<100.0nM | P05093 | Steroid 17-alpha-hydroxylase/17,20 lyase | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 316.485 | 4.5153 | 37.3 | 1 | 23 | 1 | 2 | 0.722421 |
4nkw | 2.5 | 2,014 | PLO | D | 601 | kd | < | 100 | nM | -7 | MOAD | Kd<100.0nM | P05093 | Steroid 17-alpha-hydroxylase/17,20 lyase | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | 316.485 | 4.5153 | 37.3 | 1 | 23 | 1 | 2 | 0.722421 |
4nnt | 1.53 | 2,014 | 76D | A | 201 | ic50 | = | 4,000 | nM | -5.39794 | BindingDB | IC50=4000nM | P15090 | Fatty acid-binding protein, adipocyte | CC(C)c1cc(C(C)C)c(C(=O)[O-])c(C(C)C)c1 | 247.358 | 3.4203 | 40.13 | 4 | 18 | 0 | 2 | 0.817537 |
4no7 | 1.7 | 2,014 | 2N8 | A | 502 | kd | = | 830 | nM | -6.080922 | BindingDB | Kd=830nM,EC50=1420nM | P35557 | Glucokinase | CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl | 421.906 | 3.0151 | 106.09 | 6 | 28 | 1 | 6 | 0.767875 |
4non | 2.5 | 2,014 | GDP | A | 301 | kd | = | 5.71 | uM | -5.243364 | MOAD | Kd=5.71uM | Q5M586 | Ferrous iron uptake transporter protein B | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
4non | 2.5 | 2,014 | GDP | B | 301 | kd | = | 5.71 | uM | -5.243364 | MOAD | Kd=5.71uM | Q5M586 | Ferrous iron uptake transporter protein B | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 440.178 | -4.3487 | 261.06 | 6 | 28 | 4 | 15 | 0.309446 |
4nos | 2.25 | 2,000 | ITU | A | 512 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P35228 | INDUCIBLE NITRIC OXIDE SYNTHASE | CCSC(N)=[NH2+] | 105.186 | -1.1867 | 51.61 | 1 | 6 | 2 | 1 | 0.325384 |
4nos | 2.25 | 2,000 | ITU | B | 1012 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P35228 | INDUCIBLE NITRIC OXIDE SYNTHASE | CCSC(N)=[NH2+] | 105.186 | -1.1867 | 51.61 | 1 | 6 | 2 | 1 | 0.325384 |
4nos | 2.25 | 2,000 | ITU | C | 2012 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P35228 | INDUCIBLE NITRIC OXIDE SYNTHASE | CCSC(N)=[NH2+] | 105.186 | -1.1867 | 51.61 | 1 | 6 | 2 | 1 | 0.325384 |
4nos | 2.25 | 2,000 | ITU | D | 3012 | ki | = | 19 | nM | -7.721246 | MOAD | Ki=19.0nM | P35228 | INDUCIBLE NITRIC OXIDE SYNTHASE | CCSC(N)=[NH2+] | 105.186 | -1.1867 | 51.61 | 1 | 6 | 2 | 1 | 0.325384 |
4np2 | 1.75 | 2,014 | 2L1 | A | 201 | kd | = | 5.5 | mM | -2.259637 | MOAD | Kd=5.5mM | P15379 | CD44 antigen | Cc1nc[nH]c1C[N@H+]1CCc2ccccc2C1 | 228.319 | 0.85932 | 33.12 | 2 | 17 | 2 | 1 | 0.785026 |
4np3 | 1.61 | 2,014 | 2L2 | A | 201 | kd | = | 0.5 | mM | -3.30103 | MOAD | Kd=0.5mM | P15379 | CD44 antigen | Cc1nc[nH]c1C[N@H+]1CCc2cccc(N)c2C1 | 243.334 | 0.44152 | 59.14 | 2 | 18 | 3 | 2 | 0.670423 |
4npv | 2.4 | 2,014 | 0NK | A | 601 | ic50 | = | 35 | nM | -7.455932 | BindingDB | IC50=35nM | Q01064 | Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B | CCC(CC)Nc1ncnc2c(OC)c(OC)c(OC)cc12 | 305.378 | 3.2561 | 65.5 | 7 | 22 | 1 | 6 | 0.846747 |
4nqa | 3.102 | 2,014 | 9CR | A | 501 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | 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 |
4nqa | 3.102 | 2,014 | 965 | B | 501 | ki | = | 2.2 | nM | -8.657577 | BindingDB | EC50=40.0nM,IC50=23nM,Ki=2.2nM | P55055 | Liver X nuclear receptor beta | O=C([O-])Cc1cccc(OCCC[N@H+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1 | 582.062 | 5.3373 | 53.8 | 13 | 41 | 1 | 3 | 0.217026 |
4nqa | 3.102 | 2,014 | 9CR | H | 501 | kd | = | 240 | nM | -6.619789 | BindingDB | EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM | P19793 | Retinoic acid receptor RXR-alpha | 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 |
4nqa | 3.102 | 2,014 | 965 | I | 501 | ki | = | 2.2 | nM | -8.657577 | BindingDB | EC50=40.0nM,IC50=23nM,Ki=2.2nM | P55055 | Liver X nuclear receptor beta | O=C([O-])Cc1cccc(OCCC[N@H+](Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1 | 582.062 | 5.3373 | 53.8 | 13 | 41 | 1 | 3 | 0.217026 |
4nqm | 1.58 | 2,013 | Y1Z | A | 201 | ic50 | = | 158 | nM | -6.801343 | BindingDB | IC50=158nM | O60885 | Bromodomain-containing protein 4 | Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccccc4Cl)c3)nn12 | 535.029 | 4.54372 | 101.72 | 5 | 37 | 1 | 8 | 0.352884 |
4nqn | 1.73 | 2,013 | Y1Z | A | 201 | ic50 | = | 200 | nM | -6.69897 | BindingDB | IC50=200nM | Q9H8M2 | Bromodomain-containing protein 9 | Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccccc4Cl)c3)nn12 | 535.029 | 4.54372 | 101.72 | 5 | 37 | 1 | 8 | 0.352884 |
4nra | 1.85 | 2,013 | 2LW | A | 2006 | kd | = | 65 | uM | -4.187087 | MOAD | Kd=65.0uM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 | 248.713 | 2.7259 | 36.1 | 0 | 17 | 1 | 1 | 0.764683 |
4nrb | 2.08 | 2,013 | 2LX | A | 2001 | ic50 | = | 38 | uM | -4.420216 | MOAD | ic50=38.0uM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CNC(=O)c1ccccc1OC1CCOCC1 | 235.283 | 1.604 | 47.56 | 3 | 17 | 1 | 3 | 0.865358 |
4nrc | 1.86 | 2,013 | 2LY | A | 2001 | ic50 | = | 241 | uM | -3.617983 | MOAD | ic50=241.0uM | Q9UIF8 | Bromodomain adjacent to zinc finger domain protein 2B | CNC(=O)c1scc2c1OCCO2 | 199.231 | 0.8789 | 47.56 | 1 | 13 | 1 | 4 | 0.729962 |
4nru | 2.3 | 2,014 | 2NG | A | 1101 | ic50 | = | 115 | nM | -6.939302 | MOAD | ic50=115.0nM | Q80J95 | RNA dependent RNA polymerase | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1 | 583.556 | 3.36922 | 215.74 | 7 | 40 | 2 | 10 | 0.183567 |
4nru | 2.3 | 2,014 | 2NG | B | 1101 | ic50 | = | 115 | nM | -6.939302 | MOAD | ic50=115.0nM | Q80J95 | RNA dependent RNA polymerase | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1 | 583.556 | 3.36922 | 215.74 | 7 | 40 | 2 | 10 | 0.183567 |
4nru | 2.3 | 2,014 | 2NG | C | 1101 | ic50 | = | 115 | nM | -6.939302 | MOAD | ic50=115.0nM | Q80J95 | RNA dependent RNA polymerase | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1 | 583.556 | 3.36922 | 215.74 | 7 | 40 | 2 | 10 | 0.183567 |
4nru | 2.3 | 2,014 | 2NG | D | 1101 | ic50 | = | 115 | nM | -6.939302 | MOAD | ic50=115.0nM | Q80J95 | RNA dependent RNA polymerase | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1 | 583.556 | 3.36922 | 215.74 | 7 | 40 | 2 | 10 | 0.183567 |
4nru | 2.3 | 2,014 | 2NG | E | 1101 | ic50 | = | 115 | nM | -6.939302 | MOAD | ic50=115.0nM | Q80J95 | RNA dependent RNA polymerase | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1 | 583.556 | 3.36922 | 215.74 | 7 | 40 | 2 | 10 | 0.183567 |
4nru | 2.3 | 2,014 | 2NG | E | 1102 | ic50 | = | 115 | nM | -6.939302 | MOAD | ic50=115.0nM | Q80J95 | RNA dependent RNA polymerase | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1 | 583.556 | 3.36922 | 215.74 | 7 | 40 | 2 | 10 | 0.183567 |
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