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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
6pp3 | 1.95 | 2,020 | OS7 | C | 503 | ki | = | 23.7 | uM | -4.625252 | MOAD | Ki=23.7uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4ccccn4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pp3 | 1.95 | 2,020 | OS7 | D | 503 | ki | = | 23.7 | uM | -4.625252 | MOAD | Ki=23.7uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4ccccn4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pp4 | 2.2 | 2,020 | OUS | A | 504 | ki | = | 7.73 | uM | -5.111821 | MOAD | Ki=7.73uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pp4 | 2.2 | 2,020 | OUS | B | 503 | ki | = | 7.73 | uM | -5.111821 | MOAD | Ki=7.73uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pp4 | 2.2 | 2,020 | OUS | C | 504 | ki | = | 7.73 | uM | -5.111821 | MOAD | Ki=7.73uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pp4 | 2.2 | 2,020 | OUS | D | 503 | ki | = | 7.73 | uM | -5.111821 | MOAD | Ki=7.73uM | P29474,P29474 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(C[NH3+])c3)ccc12 | 371.464 | 3.50832 | 88.67 | 5 | 28 | 2 | 4 | 0.56179 |
6pq6 | 1.658 | 2,019 | OVM | A | 501 | kd | = | 69 | uM | -4.161151 | MOAD | Kd=69.0uM | Q2IU02 | Cytochrome P450 | COc1cccc(C(=O)[O-])c1 | 151.141 | 0.0587 | 49.36 | 2 | 11 | 0 | 3 | 0.600052 |
6pqd | 1.89 | 2,019 | OVP | A | 502 | kd | = | 33 | uM | -4.481486 | MOAD | Kd=33.0uM | Q2IU02 | Cytochrome P450 | CSc1cccc(C(=O)[O-])c1 | 167.209 | 0.772 | 40.13 | 2 | 11 | 0 | 3 | 0.610752 |
6pqs | 1.6 | 2,019 | 4MA | A | 502 | kd | = | 0.66 | uM | -6.180456 | MOAD | Kd=0.66uM | Q2IU02 | Cytochrome P450 | Cc1ccc(C(=O)[O-])cc1 | 135.142 | 0.35852 | 40.13 | 1 | 10 | 0 | 2 | 0.557362 |
6pqw | 1.679 | 2,019 | OVV | A | 501 | kd | = | 89 | uM | -4.05061 | MOAD | Kd=89.0uM | Q2IU02 | Cytochrome P450 | Cc1cccc(C(=O)[O-])c1 | 135.142 | 0.35852 | 40.13 | 1 | 10 | 0 | 2 | 0.557362 |
6pr6 | 2.01 | 2,020 | OWS | A | 202 | ki | = | 1.7 | nM | -8.769551 | MOAD | Ki=1.7nM | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2c2ccc(C)cc2)c1OC | 534.62 | 4.53632 | 128.95 | 7 | 40 | 2 | 8 | 0.333214 |
6pr7 | 2.01 | 2,020 | OWP | A | 202 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2NCc3ccccc3[C@@H]2Cc2ccccc2)c1OC | 536.636 | 4.093 | 128.62 | 8 | 40 | 3 | 8 | 0.28734 |
6pr8 | 2.01 | 2,020 | OWJ | A | 301 | ki | = | 1.4 | nM | -8.853872 | MOAD | Ki=1.4nM | P0A017 | Dihydrofolate reductase | COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2c2cc(C)cc(C)c2)c1OC | 548.647 | 4.84474 | 128.95 | 7 | 41 | 2 | 8 | 0.316112 |
6pr9 | 2.01 | 2,020 | OWV | A | 202 | ki | = | 2.6 | nM | -8.585027 | MOAD | Ki=2.6nM | P0A017 | Dihydrofolate reductase | CCC(CC)[C@H]1c2ccccc2CNN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 516.646 | 4.2865 | 128.62 | 9 | 38 | 3 | 8 | 0.359471 |
6prb | 2.0 | 2,020 | OWM | A | 302 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | P0A017 | Dihydrofolate reductase | COc1cc2c(cc1OC)[C@@H](C1CC1)N(C(=O)/C=C/c1cc(Cc3cnc(N)nc3N)cc(OC)c1OC)N=C2 | 544.612 | 3.6068 | 147.41 | 9 | 40 | 2 | 10 | 0.385548 |
6prb | 2.0 | 2,020 | R0Y | A | 301 | ki | = | 0.7 | nM | -9.154902 | MOAD | Ki=0.7nM | P0A017 | Dihydrofolate reductase | COc1cc2c(cc1OC)[C@H](C1CC1)N(C(=O)/C=C/c1cc(Cc3cnc(N)nc3N)cc(OC)c1OC)N=C2 | 544.612 | 3.6068 | 147.41 | 9 | 40 | 2 | 10 | 0.385548 |
6prd | 2.01 | 2,020 | OWG | A | 403 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P0A017 | Dihydrofolate reductase | COc1ccc([C@H]2c3cc(OC)c(OC)cc3CNN2C(=O)CCc2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)cc1 | 614.703 | 3.8438 | 156.31 | 11 | 45 | 3 | 11 | 0.225541 |
6prf | 1.21 | 2,019 | 7OA | B | 101 | ki | = | 2.5 | nM | -8.60206 | MOAD | Ki=2.5nM | P03366,P03366 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1[C@H]2CO[C@H]3OC[C@@H]1[C@H]3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 | 706.834 | 4.5013 | 139.32 | 13 | 48 | 3 | 10 | 0.234601 |
6prr | 1.67 | 2,019 | OW4 | A | 501 | kd | = | 31 | uM | -4.508638 | MOAD | Kd=31.0uM | Q2IU02 | Cytochrome P450 | CNc1cccc(C(=O)[O-])c1 | 150.157 | 0.0918 | 52.16 | 2 | 11 | 1 | 3 | 0.64971 |
6prs | 2.373 | 2,019 | OW7 | A | 502 | kd | = | 82 | uM | -4.086186 | MOAD | Kd=82.0uM | Q2IU02 | Cytochrome P450 | CCOc1cccc(C(=O)[O-])c1 | 165.168 | 0.4488 | 49.36 | 3 | 12 | 0 | 3 | 0.652894 |
6prt | 1.3 | 2,019 | OWA | A | 201 | ic50 | = | 2,120 | uM | -2.673664 | MOAD | ic50=2120.0uM | O60885 | Bromodomain-containing protein 4 | COC(=O)C[C@H]1CC(=O)N(C)C1 | 171.196 | 0.0278 | 46.61 | 2 | 12 | 0 | 3 | 0.550466 |
6ps2 | 2.4 | 2,019 | JTZ | A | 1201 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | null | null | C=CCc1ccccc1OC[C@@H](O)C[NH2+]C(C)C | 250.362 | 1.1266 | 46.07 | 8 | 18 | 2 | 2 | 0.679369 |
6ps3 | 2.5 | 2,019 | CVD | A | 1201 | ki | = | 0.166 | nM | -9.779892 | MOAD | Ki=0.166nM | null | null | COc1ccccc1OCC[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c12 | 407.49 | 2.7118 | 80.32 | 10 | 30 | 3 | 4 | 0.353277 |
6ps9 | 1.21 | 2,019 | Y17 | A | 201 | ic50 | = | 79 | uM | -4.102373 | MOAD | ic50=79.0uM | O60885 | Bromodomain-containing protein 4 | CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O | 311.385 | 1.7956 | 54.34 | 3 | 23 | 1 | 3 | 0.93949 |
6psb | 1.59 | 2,019 | Y18 | A | 201 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | O60885 | Bromodomain-containing protein 4 | CN1C[C@@H](Cn2c3c(c4ccccc42)C(=O)NCC3)CC1=O | 297.358 | 1.4055 | 54.34 | 2 | 22 | 1 | 3 | 0.910895 |
6psj | 1.8 | 2,019 | 29S | A | 601 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | P03372 | Estrogen receptor | Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc(O)cc12 | 471.621 | 4.91392 | 59.06 | 7 | 35 | 3 | 4 | 0.35884 |
6psj | 1.8 | 2,019 | 29S | B | 601 | ic50 | = | 50 | nM | -7.30103 | BindingDB | IC50=50nM | P03372 | Estrogen receptor | Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCC[NH+]3CCCCCC3)cc2)c2ccc(O)cc12 | 471.621 | 4.91392 | 59.06 | 7 | 35 | 3 | 4 | 0.35884 |
6pt0 | NMR | 2,020 | WI5 | R | 401 | ki | = | 2.1 | nM | -8.677781 | BindingDB | Ki=2.1nM,EC50=24.6nM,IC50=3.4nM | P34972 | Cannabinoid receptor 2 | Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](C[NH+]1CCOCC1)CO3 | 427.524 | 3.18252 | 44.9 | 4 | 32 | 1 | 4 | 0.509068 |
6pv7 | NMR | 2,019 | NCT | A | 701 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM,EC50=9400nM,IC50=45nM | P32297,P30926 | Fusion protein of Neuronal acetylcholine receptor subunit alpha-3 and Soluble cytochrome b562,Fusion protein of Neuronal acetylcholine receptor subunit beta-4 and Soluble cytochrome b562 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
6pv7 | NMR | 2,019 | NCT | D | 701 | ki | = | 14 | nM | -7.853872 | BindingDB | Ki=14nM,EC50=9400nM,IC50=45nM | P30926,P32297 | Fusion protein of Neuronal acetylcholine receptor subunit beta-4 and Soluble cytochrome b562,Fusion protein of Neuronal acetylcholine receptor subunit alpha-3 and Soluble cytochrome b562 | C[N@@H+]1CCC[C@H]1c1cccnc1 | 163.244 | 0.4312 | 17.33 | 1 | 12 | 1 | 1 | 0.635247 |
6pv8 | NMR | 2,019 | P1M | A | 701 | ki | = | 2.6 | nM | -8.585027 | BindingDB | Ki=2.6nM | P32297,P30926 | Fusion protein of Neuronal acetylcholine receptor subunit alpha-3 and Soluble cytochrome b562,Fusion protein of Neuronal acetylcholine receptor subunit beta-4 and Soluble cytochrome b562 | C[N@@H+]1[C@@H]2CCC[C@H]1C[C@@H](Nc1ccccc1Br)C2 | 310.259 | 2.4592 | 16.47 | 2 | 18 | 2 | 1 | 0.857736 |
6pv8 | NMR | 2,019 | P1M | D | 701 | ki | = | 2.6 | nM | -8.585027 | BindingDB | Ki=2.6nM | P30926,P32297 | Fusion protein of Neuronal acetylcholine receptor subunit beta-4 and Soluble cytochrome b562,Fusion protein of Neuronal acetylcholine receptor subunit alpha-3 and Soluble cytochrome b562 | C[N@@H+]1[C@@H]2CCC[C@H]1C[C@@H](Nc1ccccc1Br)C2 | 310.259 | 2.4592 | 16.47 | 2 | 18 | 2 | 1 | 0.857736 |
6pvc | 1.96 | 2,020 | P1J | A | 402 | kd | = | 172 | uM | -3.764472 | MOAD | Kd=172.0uM | Q95460,P61769 | Major histocompatibility complex class I-related gene protein,Beta-2-microglobulin | O=C([O-])CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1 | 226.168 | -3.067 | 134.95 | 4 | 16 | 3 | 5 | 0.500326 |
6pvc | 1.96 | 2,020 | P1J | C | 301 | kd | = | 172 | uM | -3.764472 | MOAD | Kd=172.0uM | Q95460,P61769 | Major histocompatibility complex class I-related gene protein,Beta-2-microglobulin | O=C([O-])CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1 | 226.168 | -3.067 | 134.95 | 4 | 16 | 3 | 5 | 0.500326 |
6pvd | 2.14 | 2,020 | N18 | A | 301 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | Q95460,P61769 | Major histocompatibility complex class I-related gene protein,Beta-2-microglobulin | COC(=O)CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1 | 241.203 | -1.6439 | 121.12 | 4 | 17 | 3 | 5 | 0.545485 |
6pvd | 2.14 | 2,020 | N18 | C | 301 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | P61769,Q95460 | Beta-2-microglobulin,Major histocompatibility complex class I-related gene protein | COC(=O)CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1 | 241.203 | -1.6439 | 121.12 | 4 | 17 | 3 | 5 | 0.545485 |
6pve | 2.3 | 2,019 | OZP | A | 301 | ki | = | 43 | nM | -7.366532 | MOAD | Ki=43.0nM | P40261,P40261 | NNMT protein,NNMT protein | NC(=O)c1cccc(CCC[N@@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 529.578 | -4.6052 | 234.61 | 12 | 38 | 6 | 11 | 0.131239 |
6pve | 2.3 | 2,019 | OZP | B | 301 | ki | = | 43 | nM | -7.366532 | MOAD | Ki=43.0nM | P40261 | NNMT protein | NC(=O)c1cccc(CCC[N@@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 529.578 | -4.6052 | 234.61 | 12 | 38 | 6 | 11 | 0.131239 |
6pve | 2.3 | 2,019 | OZP | C | 301 | ki | = | 43 | nM | -7.366532 | MOAD | Ki=43.0nM | P40261,P40261 | NNMT protein,NNMT protein | NC(=O)c1cccc(CCC[N@@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 529.578 | -4.6052 | 234.61 | 12 | 38 | 6 | 11 | 0.131239 |
6pve | 2.3 | 2,019 | OZP | D | 301 | ki | = | 43 | nM | -7.366532 | MOAD | Ki=43.0nM | P40261 | NNMT protein | NC(=O)c1cccc(CCC[N@@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1 | 529.578 | -4.6052 | 234.61 | 12 | 38 | 6 | 11 | 0.131239 |
6pvv | 1.65 | 2,019 | 5FA | A | 201 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | P61823 | Ribonuclease pancreatic | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 661.092 | -5.187 | 389.17 | 12 | 39 | 3 | 24 | 0.178872 |
6pvv | 1.65 | 2,019 | 5FA | B | 201 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | P61823 | Ribonuclease pancreatic | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 661.092 | -5.187 | 389.17 | 12 | 39 | 3 | 24 | 0.178872 |
6pvw | 1.6 | 2,019 | OZV | A | 201 | ki | = | 0.48 | uM | -6.318759 | MOAD | Ki=0.48uM | P61823 | Ribonuclease pancreatic | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@]2(=O)O[P@@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O2)[C@@H](O)[C@H]1O | 645.093 | -2.8774 | 352.28 | 6 | 38 | 3 | 23 | 0.265517 |
6pvx | 1.55 | 2,019 | U5F | A | 201 | ki | = | 0.068 | uM | -7.167491 | MOAD | Ki=0.068uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 638.05 | -6.0589 | 374.41 | 12 | 37 | 3 | 22 | 0.179254 |
6pvx | 1.55 | 2,019 | U5F | A | 202 | ki | = | 0.068 | uM | -7.167491 | MOAD | Ki=0.068uM | P61823 | Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 638.05 | -6.0589 | 374.41 | 12 | 37 | 3 | 22 | 0.179254 |
6pvx | 1.55 | 2,019 | U5F | B | 201 | ki | = | 0.068 | uM | -7.167491 | MOAD | Ki=0.068uM | P61823,P61823 | Ribonuclease pancreatic,Ribonuclease pancreatic | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 638.05 | -6.0589 | 374.41 | 12 | 37 | 3 | 22 | 0.179254 |
6pvy | 1.74 | 2,019 | OZG | A | 201 | kd | = | 639 | uM | -3.194499 | MOAD | Kd=639.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | COc1cccc(Oc2ccc3c(CC(=O)[O-])coc3c2)c1 | 297.286 | 2.5261 | 71.73 | 5 | 22 | 0 | 5 | 0.723318 |
6pvz | 1.99 | 2,019 | OZM | A | 201 | kd | = | 341 | uM | -3.467246 | MOAD | Kd=341.0uM | P0AEG4,P0AEG4 | Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA | O=C([O-])Cc1coc2cc(Cc3ccccc3)ccc12 | 265.288 | 2.316 | 53.27 | 4 | 20 | 0 | 3 | 0.727073 |
6pws | 1.0 | 2,019 | MMA | A | 303 | ki | = | 1.6 | mM | -2.79588 | MOAD | Ki=1.6mM | E1BIQ4 | Fc fragment of IgE receptor II | CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 194.183 | -2.5673 | 99.38 | 2 | 13 | 4 | 6 | 0.385501 |
6pya | 1.71 | 2,019 | P57 | A | 301 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | P04278 | Sex hormone-binding globulin | c1ccc(-c2[nH]c3ccccc3c2Cn2ccnc2)cc1 | 273.339 | 4.0797 | 33.61 | 3 | 21 | 1 | 2 | 0.599262 |
6pyb | 1.8 | 2,019 | P5G | A | 301 | ic50 | = | 4,200 | nM | -5.376751 | MOAD | ic50=4200.0nM | P04278 | Sex hormone-binding globulin | COc1cc(C[C@H]2COC[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O | 344.407 | 3.1628 | 68.15 | 6 | 25 | 2 | 5 | 0.842417 |
6pye | 1.48000295888 | 2,020 | P5Y | A | 801 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | F8W4B7 | Hdac6 protein | O=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1 | 510.476 | 3.7018 | 113.24 | 8 | 37 | 2 | 7 | 0.276147 |
6pye | 1.48000295888 | 2,020 | P5Y | B | 801 | ic50 | = | 0.03 | uM | -7.522879 | MOAD | ic50=0.03uM | F8W4B7 | Hdac6 protein | O=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1 | 510.476 | 3.7018 | 113.24 | 8 | 37 | 2 | 7 | 0.276147 |
6pyf | 1.73 | 2,019 | EST | A | 302 | kd | = | 1.5 | nM | -8.823909 | BindingDB | IC50=50nM,Kd=1.5nM | P04278 | Sex hormone-binding globulin | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 272.388 | 3.6092 | 40.46 | 0 | 20 | 2 | 2 | 0.75717 |
6pyr | 2.21 | 2,019 | P5J | A | 1101 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | O00329 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | Cc1ncc(-c2ccn3ncc(-c4ccc5c(c4)[C@](C)(Cc4ccccc4)C(=O)N5)c3n2)cn1 | 446.514 | 4.61422 | 85.07 | 4 | 34 | 1 | 6 | 0.435636 |
6pyu | 2.54 | 2,019 | P5V | A | 1101 | ic50 | = | 10 | nM | -8 | BindingDB | IC50=10.0nM | O00329 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | O=C(C1CC1)N1CCC[C@]12C(=O)Nc1ccc(-c3ccc4nccnc4c3)cc12 | 384.439 | 3.4766 | 75.19 | 2 | 29 | 1 | 4 | 0.734038 |
6pyy | 2.4 | 2,020 | H7S | A | 403 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyy | 2.4 | 2,020 | H7S | A | 402 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyy | 2.4 | 2,020 | H7S | B | 403 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyy | 2.4 | 2,020 | H7S | B | 402 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyy | 2.4 | 2,020 | H7S | C | 402 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyy | 2.4 | 2,020 | H7S | C | 403 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyy | 2.4 | 2,020 | H7S | D | 402 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyy | 2.4 | 2,020 | H7S | D | 403 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyz | 2.02 | 2,020 | H7S | A | 402 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyz | 2.02 | 2,020 | H7S | B | 402 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyz | 2.02 | 2,020 | H7S | C | 402 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pyz | 2.02 | 2,020 | H7S | D | 402 | ic50 | = | 424 | uM | -3.372634 | MOAD | ic50=424.0uM | P48775,P48775 | Tryptophan 2,3-dioxygenase,Tryptophan 2,3-dioxygenase | O=C1C[C@@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pz1 | 2.65 | 2,020 | AOJ | A | 502 | kd | = | 14,000 | nM | -4.853872 | BindingDB | IC50=410nM,Kd=14000nM | P14902,P14902 | Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1 | O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pz1 | 2.65 | 2,020 | AOJ | B | 503 | kd | = | 14,000 | nM | -4.853872 | BindingDB | IC50=410nM,Kd=14000nM | P14902,P14902 | Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1 | O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pz1 | 2.65 | 2,020 | AOJ | B | 502 | kd | = | 14,000 | nM | -4.853872 | BindingDB | IC50=410nM,Kd=14000nM | P14902,P14902 | Indoleamine 2,3-dioxygenase 1,Indoleamine 2,3-dioxygenase 1 | O=C1C[C@H](c2c[nH]c3ccc(F)cc23)C(=O)N1 | 232.214 | 1.4371 | 61.96 | 1 | 17 | 2 | 2 | 0.730591 |
6pz4 | 1.85 | 2,019 | P6J | A | 506 | ic50 | = | 0.4 | nM | -9.39794 | MOAD | ic50=0.4nM | P56817 | Beta-secretase 1 | C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)[NH+]=C(N)S[C@@]4(COC)C[C@H]43)c2)cn1 | 474.513 | 0.7815 | 113.33 | 7 | 33 | 3 | 7 | 0.508567 |
6q0d | 2.05 | 2,020 | P8M | A | 502 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)[O-])cs3)c2CC2CC2)cc1F | 621.711 | 4.3699 | 131 | 8 | 43 | 1 | 8 | 0.29095 |
6q0d | 2.05 | 2,020 | P8M | B | 502 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)[O-])cs3)c2CC2CC2)cc1F | 621.711 | 4.3699 | 131 | 8 | 43 | 1 | 8 | 0.29095 |
6q0d | 2.05 | 2,020 | P8M | C | 502 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)[O-])cs3)c2CC2CC2)cc1F | 621.711 | 4.3699 | 131 | 8 | 43 | 1 | 8 | 0.29095 |
6q0d | 2.05 | 2,020 | P8M | D | 502 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)[O-])cs3)c2CC2CC2)cc1F | 621.711 | 4.3699 | 131 | 8 | 43 | 1 | 8 | 0.29095 |
6q0d | 2.05 | 2,020 | P8M | E | 405 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P00338 | L-lactate dehydrogenase A chain | NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)[O-])cs3)c2CC2CC2)cc1F | 621.711 | 4.3699 | 131 | 8 | 43 | 1 | 8 | 0.29095 |
6q0d | 2.05 | 2,020 | P8M | F | 502 | ic50 | = | 22 | nM | -7.657577 | MOAD | ic50=22.0nM | P00338 | L-lactate dehydrogenase A chain | NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)[O-])cs3)c2CC2CC2)cc1F | 621.711 | 4.3699 | 131 | 8 | 43 | 1 | 8 | 0.29095 |
6q0q | 1.98601176315 | 2,020 | P8G | A | 302 | kd | = | 535 | mM | -0.271646 | MOAD | Kd=535.0mM | P17931 | Galectin-3 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](OCc4cn([C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn4)[C@H]3O)nn2)[C@H]1O | 680.621 | -6.9905 | 319.1 | 12 | 47 | 10 | 22 | 0.099513 |
6q13 | 2.0 | 2,020 | P8V | A | 402 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | P00338,P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)[O-])cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1 | 631.756 | 4.45882 | 131 | 8 | 43 | 1 | 9 | 0.251829 |
6q13 | 2.0 | 2,020 | P8V | B | 402 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)[O-])cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1 | 631.756 | 4.45882 | 131 | 8 | 43 | 1 | 9 | 0.251829 |
6q13 | 2.0 | 2,020 | P8V | C | 402 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)[O-])cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1 | 631.756 | 4.45882 | 131 | 8 | 43 | 1 | 9 | 0.251829 |
6q13 | 2.0 | 2,020 | P8V | D | 402 | ic50 | = | 40 | nM | -7.39794 | MOAD | ic50=40.0nM | P00338,P00338 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)[O-])cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1 | 631.756 | 4.45882 | 131 | 8 | 43 | 1 | 9 | 0.251829 |
6q17 | 1.98 | 2,020 | P8J | A | 301 | kd | = | 972 | mM | -0.012334 | MOAD | Kd=972.0mM | P17931 | Galectin-3 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)[C@H]1O | 437.402 | -4.7789 | 209.24 | 7 | 30 | 7 | 14 | 0.213822 |
6q3y | 1.2 | 2,019 | HG5 | A | 202 | kd | = | 54 | nM | -7.267606 | MOAD | Kd=54.0nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | CCOc1cc([C@H]2CC[N@H+](C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)[C@H](CC)C(=O)N2C | 515.682 | 3.7726 | 75.03 | 8 | 38 | 2 | 6 | 0.475835 |
6q3y | 1.2 | 2,019 | HG5 | B | 204 | kd | = | 54 | nM | -7.267606 | MOAD | Kd=54.0nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | CCOc1cc([C@H]2CC[N@H+](C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)[C@H](CC)C(=O)N2C | 515.682 | 3.7726 | 75.03 | 8 | 38 | 2 | 6 | 0.475835 |
6q3z | 2.0 | 2,019 | HG8 | A | 201 | kd | = | 44 | nM | -7.356547 | MOAD | Kd=44.0nM | O60885 | Bromodomain-containing protein 4 | CCOc1cc([C@H]2CC[N@H+](C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)[C@H](CC)C(=O)N2C | 535.738 | 4.14252 | 75.03 | 8 | 38 | 2 | 7 | 0.451689 |
6q3z | 2.0 | 2,019 | HG8 | B | 201 | kd | = | 44 | nM | -7.356547 | MOAD | Kd=44.0nM | O60885,O60885 | Bromodomain-containing protein 4,Bromodomain-containing protein 4 | CCOc1cc([C@H]2CC[N@H+](C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cc(C)cs1)[C@H](CC)C(=O)N2C | 535.738 | 4.14252 | 75.03 | 8 | 38 | 2 | 7 | 0.451689 |
6q4e | 1.06 | 2,019 | HH5 | A | 303 | kd | = | 350 | uM | -3.455932 | MOAD | Kd=350.0uM | P24941 | Cyclin-dependent kinase 2 | Nc1nc(I)c2[nH]cnc2n1 | 261.026 | 0.5397 | 80.48 | 0 | 11 | 2 | 4 | 0.53538 |
6q4g | 0.98 | 2,019 | HJK | A | 301 | kd | = | 50 | uM | -4.30103 | MOAD | Kd=50.0uM | P24941 | Cyclin-dependent kinase 2 | Nc1nc(-c2cccc(CC(=O)[O-])c2)c2nc[nH]c2n1 | 268.256 | -0.1055 | 120.61 | 3 | 20 | 2 | 6 | 0.683545 |
6q54 | 1.4 | 2,019 | HJ8 | A | 307 | ki | = | 710 | nM | -6.148742 | BindingDB | EC50=65000nM,Ki=710nM | P19491 | Glutamate receptor 2 | CCn1nnc(O)c1C[C@H]([NH3+])C(=O)[O-] | 200.198 | -3.0935 | 118.71 | 4 | 14 | 2 | 6 | 0.53343 |
6q54 | 1.4 | 2,019 | HJ8 | B | 305 | ki | = | 710 | nM | -6.148742 | BindingDB | EC50=65000nM,Ki=710nM | P19491 | Glutamate receptor 2 | CCn1nnc(O)c1C[C@H]([NH3+])C(=O)[O-] | 200.198 | -3.0935 | 118.71 | 4 | 14 | 2 | 6 | 0.53343 |
6q60 | 1.55 | 2,019 | HJH | A | 301 | ki | = | 1,970 | nM | -5.705534 | BindingDB | Ki=1970nM | P19491 | Glutamate receptor 2 | Cn1nc(O)c(C[C@H]([NH3+])C(=O)[O-])n1 | 186.171 | -3.5764 | 118.71 | 3 | 13 | 2 | 6 | 0.505627 |
6q60 | 1.55 | 2,019 | HJH | B | 301 | ki | = | 1,970 | nM | -5.705534 | BindingDB | Ki=1970nM | P19491 | Glutamate receptor 2 | Cn1nc(O)c(C[C@H]([NH3+])C(=O)[O-])n1 | 186.171 | -3.5764 | 118.71 | 3 | 13 | 2 | 6 | 0.505627 |
6q67 | 2.249 | 2,019 | BGC | A | 601 | kd | = | 0.17 | uM | -6.769551 | MOAD | Kd=0.17uM | Q6DUB6 | Peripherial benzodiazepine receptor associated protein | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 180.156 | -3.2214 | 110.38 | 1 | 12 | 5 | 6 | 0.290153 |
6q6m | 2.35 | 2,019 | HJW | A | 501 | ic50 | = | 128 | nM | -6.89279 | MOAD | ic50=128.0nM | P51449 | Nuclear receptor ROR-gamma | CCOC(=O)[C@H](C)N(C(=O)c1cccs1)c1c(C)cccc1Cl | 351.855 | 4.30832 | 46.61 | 5 | 23 | 0 | 4 | 0.753994 |
6q6o | 2.3 | 2,019 | HKE | A | 501 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P51449 | Nuclear receptor ROR-gamma | CC(C)OC(=O)[C@H](C)N(C(=O)c1ccco1)c1c(Cl)cccc1Cl | 370.232 | 4.5733 | 59.75 | 5 | 24 | 0 | 4 | 0.723573 |
6q7a | 2.2 | 2,019 | HKZ | A | 501 | ic50 | = | 29 | nM | -7.537602 | MOAD | ic50=29.0nM | P51449 | Nuclear receptor ROR-gamma | Cc1c(Cc2ccccc2)nc(-c2ccco2)n1-c1c(Cl)cccc1Cl | 383.278 | 6.33832 | 30.96 | 4 | 26 | 0 | 3 | 0.411835 |
6q7h | 2.3 | 2,019 | HL8 | A | 502 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | P51449 | Nuclear receptor ROR-gamma | Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C(=O)[O-])C2)c1Cl | 493.676 | 4.60582 | 74.33 | 4 | 31 | 0 | 6 | 0.530818 |
6q7h | 2.3 | 2,019 | HL8 | A | 501 | ic50 | = | 21 | nM | -7.677781 | MOAD | ic50=21.0nM | P51449 | Nuclear receptor ROR-gamma | Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(C(=O)[O-])C2)c1Cl | 493.676 | 4.60582 | 74.33 | 4 | 31 | 0 | 6 | 0.530818 |
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