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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5wbm | 2.16 | 2,017 | A4G | A | 301 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P50053,P50053 | Ketohexokinase,Ketohexokinase | Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12 | 246.314 | 1.47502 | 65.04 | 2 | 18 | 2 | 4 | 0.841984 |
5wbm | 2.16 | 2,017 | A4G | B | 301 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P50053,P50053 | Ketohexokinase,Ketohexokinase | Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12 | 246.314 | 1.47502 | 65.04 | 2 | 18 | 2 | 4 | 0.841984 |
5wbm | 2.16 | 2,017 | A4G | B | 302 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P50053 | Ketohexokinase | Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12 | 246.314 | 1.47502 | 65.04 | 2 | 18 | 2 | 4 | 0.841984 |
5wbn | 1.64 | 2,017 | 9ZV | A | 1304 | ic50 | = | 25,000 | nM | -4.60206 | BindingDB | IC50=25000nM | Q9UBN7 | Histone deacetylase 6 | O=C([O-])CCc1nc2ccccc2c2nc(=O)c(Cc3ccccc3)nn12 | 359.365 | 0.911 | 100.28 | 5 | 27 | 0 | 7 | 0.491137 |
5wbo | 2.25 | 2,017 | A1Y | A | 301 | kd | = | 62 | uM | -4.207608 | MOAD | Kd=62.0uM | P50053,P50053 | Ketohexokinase,Ketohexokinase | Cc1cc(C)c(C#N)c(N2CCOCC2)n1 | 217.272 | 1.40672 | 49.15 | 1 | 16 | 0 | 4 | 0.713246 |
5wbo | 2.25 | 2,017 | A1Y | B | 301 | kd | = | 62 | uM | -4.207608 | MOAD | Kd=62.0uM | P50053 | Ketohexokinase | Cc1cc(C)c(C#N)c(N2CCOCC2)n1 | 217.272 | 1.40672 | 49.15 | 1 | 16 | 0 | 4 | 0.713246 |
5wbq | 2.4 | 2,017 | A3J | A | 301 | ic50 | = | 1.48 | uM | -5.829738 | MOAD | ic50=1.48uM | P50053,P50053 | Ketohexokinase,Ketohexokinase | CCc1cc2nc(C(F)(F)F)c(C#N)c(N3CC[C@](C)(O)C3)c2[nH]1 | 338.333 | 2.97688 | 75.94 | 2 | 24 | 2 | 4 | 0.882589 |
5wbq | 2.4 | 2,017 | A3J | B | 301 | ic50 | = | 1.48 | uM | -5.829738 | MOAD | ic50=1.48uM | P50053 | Ketohexokinase | CCc1cc2nc(C(F)(F)F)c(C#N)c(N3CC[C@](C)(O)C3)c2[nH]1 | 338.333 | 2.97688 | 75.94 | 2 | 24 | 2 | 4 | 0.882589 |
5wbr | 2.58 | 2,017 | A3Y | A | 301 | ic50 | = | 16,790 | nM | -4.774949 | BindingDB | IC50=16790nM | P50053,P50053 | Ketohexokinase,Ketohexokinase | N#Cc1c(C(F)(F)F)cc(N2CC[NH+](CCO)CC2)nc1N1CCC[C@H](CO)C1 | 414.452 | -0.12202 | 88.06 | 5 | 29 | 3 | 6 | 0.622792 |
5wbr | 2.58 | 2,017 | A3Y | B | 301 | ic50 | = | 16,790 | nM | -4.774949 | BindingDB | IC50=16790nM | P50053,P50053 | Ketohexokinase,Ketohexokinase | N#Cc1c(C(F)(F)F)cc(N2CC[NH+](CCO)CC2)nc1N1CCC[C@H](CO)C1 | 414.452 | -0.12202 | 88.06 | 5 | 29 | 3 | 6 | 0.622792 |
5wbz | 2.4 | 2,017 | A4J | A | 301 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | P50053,P50053 | Ketohexokinase,Ketohexokinase | C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1 | 372.347 | 0.47498 | 103.85 | 2 | 26 | 3 | 7 | 0.69351 |
5wbz | 2.4 | 2,017 | A4J | B | 301 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | P50053 | Ketohexokinase | C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1 | 372.347 | 0.47498 | 103.85 | 2 | 26 | 3 | 7 | 0.69351 |
5wcg | 2.02 | 2,017 | A4M | A | 504 | ic50 | = | 7,000 | nM | -5.154902 | BindingDB | IC50=7000nM | Q9NRG4 | N-lysine methyltransferase SMYD2 | Cc1nc(N)c2ncn(C3CN(C(=O)c4cc(C[NH+]5CCN(C6CCCCCC6)CC5)n(C)n4)C3)c2n1 | 507.667 | 0.57082 | 115.43 | 5 | 37 | 2 | 9 | 0.485347 |
5wdc | 2.1 | 2,018 | G2K | A | 205 | ki | = | 0.4 | uM | -6.39794 | MOAD | Ki=0.4uM | C3W5S0 | Polymerase acidic protein | O=C(NCCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)COc2ccccc2Cl)[nH]c(=O)c1O | 496.951 | 2.8439 | 124.62 | 8 | 35 | 3 | 6 | 0.440197 |
5wdj | 2.4 | 2,018 | AEY | A | 201 | ic50 | = | 0.084 | uM | -7.075721 | MOAD | ic50=0.084uM | P05164,P05164,P05164 | Myeloperoxidase,Myeloperoxidase,Myeloperoxidase | Nc1nc(OCc2ccccc2)c2[nH]nnc2n1 | 242.242 | 0.9091 | 102.6 | 3 | 18 | 2 | 6 | 0.707196 |
5wdj | 2.4 | 2,018 | AEY | E | 611 | ic50 | = | 0.084 | uM | -7.075721 | MOAD | ic50=0.084uM | P05164,P05164,P05164 | Myeloperoxidase,Myeloperoxidase,Myeloperoxidase | Nc1nc(OCc2ccccc2)c2[nH]nnc2n1 | 242.242 | 0.9091 | 102.6 | 3 | 18 | 2 | 6 | 0.707196 |
5wdw | 2.3 | 2,018 | 8KU | A | 203 | ki | = | 0.29 | uM | -6.537602 | MOAD | Ki=0.29uM | C3W5S0 | Polymerase acidic protein | O=C(NC[C@@H]1Cc2ccccc2O1)c1nc([C@@H]2CCCN2C(=O)CSc2ccccc2Cl)[nH]c(=O)c1O | 541.029 | 3.3182 | 124.62 | 7 | 37 | 3 | 7 | 0.392563 |
5wdy | 2.458 | 2,017 | A6S | A | 902 | ic50 | = | 39 | nM | -7.408935 | BindingDB | IC50=39nM | Q9H4A3 | Serine/threonine-protein kinase WNK1 | COc1cccc(-c2cc(-n3cc(C[NH2+]CC4CCCCC4)c4ccc(F)cc43)ccn2)c1 | 444.574 | 5.4839 | 43.66 | 7 | 33 | 1 | 3 | 0.409967 |
5wdy | 2.458 | 2,017 | A6S | B | 503 | ic50 | = | 39 | nM | -7.408935 | BindingDB | IC50=39nM | Q9H4A3 | Serine/threonine-protein kinase WNK1 | COc1cccc(-c2cc(-n3cc(C[NH2+]CC4CCCCC4)c4ccc(F)cc43)ccn2)c1 | 444.574 | 5.4839 | 43.66 | 7 | 33 | 1 | 3 | 0.409967 |
5we8 | 2.006 | 2,017 | A7Y | A | 503 | ic50 | = | 750 | nM | -6.124939 | BindingDB | IC50=750nM | Q9H4A3,Q9H4A3 | Serine/threonine-protein kinase WNK1,Serine/threonine-protein kinase WNK1 | COc1cccc(-c2cc(C(=O)N(C)[C@@H]3CC[N@@H+](Cc4ccc(Cl)cc4)C3)c3ccccc3n2)c1 | 487.023 | 4.4932 | 46.87 | 6 | 35 | 1 | 3 | 0.436474 |
5we8 | 2.006 | 2,017 | A7Y | B | 503 | ic50 | = | 750 | nM | -6.124939 | BindingDB | IC50=750nM | Q9H4A3,Q9H4A3 | Serine/threonine-protein kinase WNK1,Serine/threonine-protein kinase WNK1 | COc1cccc(-c2cc(C(=O)N(C)[C@@H]3CC[N@H+](Cc4ccc(Cl)cc4)C3)c3ccccc3n2)c1 | 487.023 | 4.4932 | 46.87 | 6 | 35 | 1 | 3 | 0.436474 |
5we9 | 1.804 | 2,017 | GY7 | A | 303 | ki | = | 0.06 | uM | -7.221849 | MOAD | Ki=0.06uM | C3W5S0 | Polymerase acidic protein | O=C(NCCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)c2c(F)cccc2F)[nH]c(=O)c1O | 468.46 | 2.7035 | 115.39 | 6 | 34 | 3 | 5 | 0.514653 |
5web | 2.254 | 2,018 | KU5 | A | 203 | ki | = | 0.01 | uM | -8 | MOAD | Ki=0.01uM | C3W5S0 | Polymerase acidic protein | O=C(NCCS(=O)(=O)c1ccccc1)c1nc([C@@H]2CCCN2C(=O)CSc2ccccc2Cl)[nH]c(=O)c1O | 577.084 | 2.7884 | 149.53 | 9 | 38 | 3 | 8 | 0.329151 |
5wef | 2.0 | 2,017 | GY6 | A | 303 | ki | = | 0.36 | uM | -6.443697 | MOAD | Ki=0.36uM | C3W5S0 | Polymerase acidic protein | O=C(NCCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cccc2Cl)[nH]c(=O)c1O | 501.37 | 3.7321 | 115.39 | 6 | 34 | 3 | 5 | 0.476317 |
5wev | 1.854 | 2,017 | 9ZS | A | 1201 | ki | = | 0.15 | uM | -6.823909 | MOAD | Ki=0.15uM | O60674 | Tyrosine-protein kinase JAK2 | O=C(Nc1nccc2[nH]c(-c3c(Cl)cccc3Cl)nc12)C1CC1 | 347.205 | 4.2802 | 70.67 | 3 | 23 | 2 | 3 | 0.742881 |
5wex | 1.26 | 2,017 | 8JS | A | 303 | ki | = | 66.3 | nM | -7.178486 | MOAD | Ki=66.3nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1 | 325.39 | 2.282 | 84.22 | 3 | 21 | 3 | 3 | 0.75411 |
5wf3 | 2.251 | 2,018 | KU2 | A | 205 | ki | = | 1.4 | uM | -5.853872 | MOAD | Ki=1.4uM | C3W5S0 | Polymerase acidic protein | O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)CSc2ccccc2Cl)[nH]c(=O)c1O | 529.018 | 3.3935 | 124.62 | 9 | 36 | 3 | 7 | 0.287 |
5wf7 | 2.5 | 2,018 | A9G | B | 8009 | ic50 | = | 98.5 | uM | -4.006564 | MOAD | ic50=98.5uM | G0S8H7 | Polycomb Protein EED | CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CC[NH2+]CC4)nc3)cc21 | 527.693 | 3.60126 | 99.63 | 7 | 39 | 3 | 5 | 0.34199 |
5wfc | 2.282 | 2,018 | A97 | B | 8009 | ic50 | = | 12.5 | uM | -4.90309 | MOAD | ic50=12.5uM | G0S8H7 | Polycomb Protein EED | CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CC[NH+](C)CC3)c2)cc2c1cnn2C(C)C | 542.708 | 2.89312 | 100.35 | 8 | 40 | 3 | 6 | 0.318024 |
5wfm | 2.251 | 2,018 | KU5 | A | 205 | ki | = | 0.3 | uM | -6.522879 | MOAD | Ki=0.3uM | C3W5S0 | Polymerase acidic protein | O=C(NCCS(=O)(=O)c1ccccc1)c1nc([C@@H]2CCCN2C(=O)CSc2ccccc2Cl)[nH]c(=O)c1O | 577.084 | 2.7884 | 149.53 | 9 | 38 | 3 | 8 | 0.329151 |
5wfw | 2.292 | 2,018 | GYA | A | 205 | ki | = | 0.8 | uM | -6.09691 | MOAD | Ki=0.8uM | C3W5S0 | Polymerase acidic protein | COc1cc2c(cc1OC)CC(NC(=O)c1nc([C@@H]3CCCN3C(=O)CSc3ccccc3Cl)[nH]c(=O)c1O)C2 | 585.082 | 3.4991 | 133.85 | 8 | 40 | 3 | 8 | 0.342628 |
5wfz | 2.35 | 2,017 | KU0 | A | 205 | ki | < | 0.01 | uM | -8 | MOAD | Ki<0.01uM | C3W5S0 | Polymerase acidic protein | O=C(NCCS(=O)(=O)c1ccccc1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cncc2Cl)[nH]c(=O)c1O | 566.423 | 2.3583 | 162.42 | 7 | 37 | 3 | 8 | 0.392683 |
5wg7 | 1.45 | 2,018 | AUD | A | 302 | ki | >= | 20,000 | nM | -4.69897 | BindingDB | Ki=>20000nM | P00918 | Carbonic anhydrase 2 | CC1=CC(=O)NS(=O)(=O)O1 | 163.154 | -0.7186 | 72.47 | 0 | 10 | 1 | 4 | 0.511225 |
5wg7 | 1.45 | 2,018 | AUD | A | 301 | ki | >= | 20,000 | nM | -4.69897 | BindingDB | Ki=>20000nM | P00918 | Carbonic anhydrase 2 | CC1=CC(=O)NS(=O)(=O)O1 | 163.154 | -0.7186 | 72.47 | 0 | 10 | 1 | 4 | 0.511225 |
5wg7 | 1.45 | 2,018 | AUD | A | 305 | ki | >= | 20,000 | nM | -4.69897 | BindingDB | Ki=>20000nM | P00918 | Carbonic anhydrase 2 | CC1=CC(=O)NS(=O)(=O)O1 | 163.154 | -0.7186 | 72.47 | 0 | 10 | 1 | 4 | 0.511225 |
5wg7 | 1.45 | 2,018 | AUD | A | 304 | ki | >= | 20,000 | nM | -4.69897 | BindingDB | Ki=>20000nM | P00918 | Carbonic anhydrase 2 | CC1=CC(=O)NS(=O)(=O)O1 | 163.154 | -0.7186 | 72.47 | 0 | 10 | 1 | 4 | 0.511225 |
5wg9 | 2.3 | 2,018 | KU4 | A | 205 | ki | = | 2.6 | uM | -5.585027 | MOAD | Ki=2.6uM | C3W5S0 | Polymerase acidic protein | O=C(NCCOc1ccccc1)c1nc([C@@H]2CCCN2C(=O)CCc2ccccc2Cl)[nH]c(=O)c1O | 510.978 | 3.234 | 124.62 | 9 | 36 | 3 | 6 | 0.379513 |
5wgd | 1.8 | 2,018 | EST | A | 601 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | 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 |
5wgd | 1.8 | 2,018 | EST | B | 601 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | 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 |
5wgp | 1.53 | 2,018 | AUD | A | 304 | ki | >= | 20,000 | nM | -4.69897 | BindingDB | Ki=>20000nM | P00918 | Carbonic anhydrase 2 | CC1=CC(=O)NS(=O)(=O)O1 | 163.154 | -0.7186 | 72.47 | 0 | 10 | 1 | 4 | 0.511225 |
5wgp | 1.53 | 2,018 | AUD | A | 302 | ki | >= | 20,000 | nM | -4.69897 | BindingDB | Ki=>20000nM | P00918 | Carbonic anhydrase 2 | CC1=CC(=O)NS(=O)(=O)O1 | 163.154 | -0.7186 | 72.47 | 0 | 10 | 1 | 4 | 0.511225 |
5wgp | 1.53 | 2,018 | AUD | A | 303 | ki | >= | 20,000 | nM | -4.69897 | BindingDB | Ki=>20000nM | P00918 | Carbonic anhydrase 2 | CC1=CC(=O)NS(=O)(=O)O1 | 163.154 | -0.7186 | 72.47 | 0 | 10 | 1 | 4 | 0.511225 |
5wgq | 2.3 | 2,018 | EST | A | 601 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | 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 |
5wgq | 2.3 | 2,018 | EST | B | 601 | kd | = | 0.2 | nM | -9.69897 | BindingDB | IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM | P03372 | Estrogen receptor | 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 |
5wh6 | 1.6 | 2,018 | AKJ | A | 601 | ic50 | = | 18 | nM | -7.744727 | BindingDB | IC50=18nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c1 | 314.328 | 3.6845 | 44.76 | 7 | 22 | 0 | 4 | 0.720166 |
5wh6 | 1.6 | 2,018 | AKJ | B | 601 | ic50 | = | 18 | nM | -7.744727 | BindingDB | IC50=18nM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c1 | 314.328 | 3.6845 | 44.76 | 7 | 22 | 0 | 4 | 0.720166 |
5whc | 2.548 | 2,017 | AJJ | A | 601 | kd | = | 12,000 | nM | -4.920819 | BindingDB | IC50=79200nM,Kd=12000nM | Q93009 | Ubiquitin carboxyl-terminal hydrolase 7 | C[N@H+]1CC[C@H](c2noc(-c3ccc(O)cc3)n2)CC1 | 260.317 | 0.8343 | 63.59 | 2 | 19 | 2 | 4 | 0.839426 |
5whc | 2.548 | 2,017 | AJJ | B | 601 | kd | = | 12,000 | nM | -4.920819 | BindingDB | IC50=79200nM,Kd=12000nM | Q93009 | Ubiquitin carboxyl-terminal hydrolase 7 | C[N@H+]1CC[C@@H](c2noc(-c3ccc(O)cc3)n2)CC1 | 260.317 | 0.8343 | 63.59 | 2 | 19 | 2 | 4 | 0.839426 |
5whr | 2.28 | 2,017 | AOJ | A | 502 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | 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 |
5whr | 2.28 | 2,017 | AOJ | B | 502 | ic50 | = | 0.12 | uM | -6.920819 | MOAD | ic50=0.12uM | 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 |
5wi0 | 2.05 | 2,018 | AQ1 | A | 901 | ic50 | = | 360 | uM | -3.443697 | MOAD | ic50=360.0uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | CCCc1cc(=O)[nH]c(Nc2ccccc2F)n1 | 247.273 | 2.6051 | 57.78 | 4 | 18 | 2 | 3 | 0.872689 |
5wi0 | 2.05 | 2,018 | AQ1 | B | 501 | ic50 | = | 360 | uM | -3.443697 | MOAD | ic50=360.0uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | CCCc1cc(=O)[nH]c(Nc2ccccc2F)n1 | 247.273 | 2.6051 | 57.78 | 4 | 18 | 2 | 3 | 0.872689 |
5wi1 | 1.99 | 2,018 | AOY | A | 901 | ic50 | = | 10 | uM | -5 | MOAD | ic50=10.0uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C1OCCCC1=CNc1ccccc1 | 203.241 | 2.3194 | 38.33 | 2 | 15 | 1 | 3 | 0.591812 |
5wi1 | 1.99 | 2,018 | AOY | B | 501 | ic50 | = | 10 | uM | -5 | MOAD | ic50=10.0uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=C1OCCCC1=CNc1ccccc1 | 203.241 | 2.3194 | 38.33 | 2 | 15 | 1 | 3 | 0.591812 |
5wik | 2.6 | 2,018 | 584 | B | 901 | kd | = | 620 | nM | -6.207608 | BindingDB | Kd=620nM | O60674 | Tyrosine-protein kinase JAK2 | CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C | 391.422 | 3.4214 | 81.59 | 5 | 28 | 2 | 6 | 0.760423 |
5wim | 2.55 | 2,018 | 35R | A | 901 | kd | = | 11 | nM | -7.958607 | BindingDB | Kd=11nM | O60674 | Tyrosine-protein kinase JAK2 | O=C(Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1)NC1CC1 | 382.448 | 0.652 | 112.16 | 5 | 28 | 5 | 4 | 0.446029 |
5win | 2.38 | 2,018 | SKE | A | 901 | kd | = | 220 | nM | -6.657577 | BindingDB | Kd=220nM,IC50=2960nM,Ki=220000nM | O60674 | Tyrosine-protein kinase JAK2 | Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F | 394.363 | 1.218 | 145.99 | 4 | 27 | 3 | 8 | 0.602789 |
5wj6 | 2.445 | 2,018 | B4A | A | 601 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 | 534.671 | 3.8329 | 125.03 | 9 | 37 | 3 | 10 | 0.295907 |
5wj6 | 2.445 | 2,018 | B4A | C | 601 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | O94925,O94925 | Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial | O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1 | 534.671 | 3.8329 | 125.03 | 9 | 37 | 3 | 10 | 0.295907 |
5wjj | 1.6 | 2,018 | AQY | A | 501 | ic50 | = | 5.4 | nM | -8.267606 | MOAD | ic50=5.4nM | Q16539 | Mitogen-activated protein kinase 14 | Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3cc[n+]([O-])c(C)c3)c2)ccc1F | 454.465 | 4.09994 | 99.12 | 4 | 34 | 1 | 6 | 0.325629 |
5wk9 | 1.983 | 2,017 | CAM | A | 503 | kd | = | 32.2 | uM | -4.492144 | MOAD | Kd=32.2uM | P00183 | Camphor 5-monooxygenase | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 | 152.237 | 2.4017 | 17.07 | 0 | 11 | 0 | 1 | 0.520631 |
5wkc | 2.334 | 2,018 | PXD | A | 702 | ki | = | 2.2 | nM | -8.657577 | MOAD | Ki=2.2nM | P07342,P07342 | Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial | COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12 | 483.375 | 2.605 | 116.94 | 8 | 32 | 1 | 9 | 0.486324 |
5wkc | 2.334 | 2,018 | PXD | B | 702 | ki | = | 2.2 | nM | -8.657577 | MOAD | Ki=2.2nM | P07342,P07342 | Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial | COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12 | 483.375 | 2.605 | 116.94 | 8 | 32 | 1 | 9 | 0.486324 |
5wkc | 2.334 | 2,018 | PXD | D | 702 | ki | = | 2.2 | nM | -8.657577 | MOAD | Ki=2.2nM | P07342,P07342 | Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial | COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12 | 483.375 | 2.605 | 116.94 | 8 | 32 | 1 | 9 | 0.486324 |
5wkc | 2.334 | 2,018 | PXD | E | 702 | ki | = | 2.2 | nM | -8.657577 | MOAD | Ki=2.2nM | P07342,P07342 | Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial | COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12 | 483.375 | 2.605 | 116.94 | 8 | 32 | 1 | 9 | 0.486324 |
5wl0 | 2.4 | 2,017 | 21G | A | 801 | kd | = | 0.67 | nM | -9.173925 | MOAD | Kd=0.67nM | Q67296 | Polymerase basic protein 2 | O=C([O-])[C@H]1[C@H]2CC[C@H](CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F | 398.393 | 2.2647 | 106.62 | 4 | 29 | 2 | 6 | 0.698284 |
5wlo | 1.27 | 2,017 | GR7 | B | 201 | ki | = | 0.015 | nM | -10.823909 | MOAD | Ki=0.015nM | Q72498,Q72498 | Protease,Protease | COc1ccc2c(c1)COC/C=C/CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O | 630.76 | 3.4024 | 132.86 | 8 | 44 | 2 | 9 | 0.421364 |
5wlt | 1.57 | 2,018 | 86B | A | 305 | ki | = | 155.5 | nM | -6.80827 | MOAD | Ki=155.5nM | P00918 | Carbonic anhydrase 2 | CC(C)[NH2+]C[C@H](O)COc1ccc(S(N)(=O)=O)cc1 | 289.377 | -0.9545 | 106.23 | 7 | 19 | 3 | 4 | 0.601133 |
5wlt | 1.57 | 2,018 | 86B | A | 303 | ki | = | 155.5 | nM | -6.80827 | MOAD | Ki=155.5nM | P00918 | Carbonic anhydrase 2 | CC(C)[NH2+]C[C@H](O)COc1ccc(S(N)(=O)=O)cc1 | 289.377 | -0.9545 | 106.23 | 7 | 19 | 3 | 4 | 0.601133 |
5wlt | 1.57 | 2,018 | 86B | A | 302 | ki | = | 155.5 | nM | -6.80827 | MOAD | Ki=155.5nM | P00918 | Carbonic anhydrase 2 | CC(C)[NH2+]C[C@H](O)COc1ccc(S(N)(=O)=O)cc1 | 289.377 | -0.9545 | 106.23 | 7 | 19 | 3 | 4 | 0.601133 |
5wlt | 1.57 | 2,018 | 86B | A | 304 | ki | = | 155.5 | nM | -6.80827 | MOAD | Ki=155.5nM | P00918 | Carbonic anhydrase 2 | CC(C)[NH2+]C[C@H](O)COc1ccc(S(N)(=O)=O)cc1 | 289.377 | -0.9545 | 106.23 | 7 | 19 | 3 | 4 | 0.601133 |
5wlv | 1.4 | 2,018 | 42G | A | 303 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P00918 | Carbonic anhydrase 2 | CC(C)[NH2+]C[C@@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 | 436.554 | 0.018 | 135.33 | 11 | 30 | 4 | 5 | 0.393743 |
5wlv | 1.4 | 2,018 | 42G | A | 302 | ki | = | 3 | nM | -8.522879 | MOAD | Ki=3.0nM | P00918 | Carbonic anhydrase 2 | CC(C)[NH2+]C[C@@H](O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 | 436.554 | 0.018 | 135.33 | 11 | 30 | 4 | 5 | 0.393743 |
5wmd | 1.27 | 2,018 | 6JE | A | 201 | ki | = | 11 | nM | -7.958607 | BindingDB | IC50=92nM,Ki=11nM | O60885 | Bromodomain-containing protein 4 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=[NH+][C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2 | 493.012 | 3.61456 | 94.01 | 4 | 34 | 3 | 6 | 0.379222 |
5wmt | 2.748 | 2,018 | 9QY | A | 405 | kd | = | 1,380 | nM | -5.860121 | BindingDB | Ki=440nM,IC50=1100nM,Kd=1380nM | P41148,P41148 | Endoplasmin,Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1 | 386.835 | 3.5678 | 84.58 | 6 | 27 | 2 | 6 | 0.632511 |
5wmt | 2.748 | 2,018 | 9QY | B | 405 | kd | = | 1,380 | nM | -5.860121 | BindingDB | Ki=440nM,IC50=1100nM,Kd=1380nM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1 | 386.835 | 3.5678 | 84.58 | 6 | 27 | 2 | 6 | 0.632511 |
5wmt | 2.748 | 2,018 | 9QY | C | 406 | kd | = | 1,380 | nM | -5.860121 | BindingDB | Ki=440nM,IC50=1100nM,Kd=1380nM | P41148 | Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1 | 386.835 | 3.5678 | 84.58 | 6 | 27 | 2 | 6 | 0.632511 |
5wmt | 2.748 | 2,018 | 9QY | D | 405 | kd | = | 1,380 | nM | -5.860121 | BindingDB | Ki=440nM,IC50=1100nM,Kd=1380nM | P41148,P41148 | Endoplasmin,Endoplasmin | COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1 | 386.835 | 3.5678 | 84.58 | 6 | 27 | 2 | 6 | 0.632511 |
5wo4 | 1.84 | 2,017 | B7V | A | 2001 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | P23458 | Tyrosine-protein kinase JAK1 | COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl | 375.816 | 2.48878 | 115.19 | 5 | 26 | 2 | 7 | 0.829021 |
5wo4 | 1.84 | 2,017 | B7V | B | 2001 | ic50 | = | 0.1 | nM | -10 | MOAD | ic50=0.1nM | P23458 | Tyrosine-protein kinase JAK1 | COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1Cl | 375.816 | 2.48878 | 115.19 | 5 | 26 | 2 | 7 | 0.829021 |
5wp2 | 1.439 | 2,018 | YTT | A | 402 | kd | = | 10.5 | uM | -4.978811 | MOAD | Kd=10.5uM | P9WPP7 | Mycocyclosin synthase | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccc(O)cc1 | 326.352 | 0.8662 | 98.66 | 4 | 24 | 4 | 4 | 0.669781 |
5wp5 | 1.5 | 2,017 | SAH | A | 501 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | Q944H0,Q944H0 | Phosphomethylethanolamine N-methyltransferase 2,Phosphomethylethanolamine N-methyltransferase 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
5wp5 | 1.5 | 2,017 | SAH | A | 502 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | Q944H0 | Phosphomethylethanolamine N-methyltransferase 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
5wp5 | 1.5 | 2,017 | SAH | B | 701 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | Q944H0 | Phosphomethylethanolamine N-methyltransferase 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
5wp5 | 1.5 | 2,017 | SAH | B | 702 | kd | = | 4.6 | uM | -5.337242 | MOAD | Kd=4.6uM | Q944H0,Q944H0 | Phosphomethylethanolamine N-methyltransferase 2,Phosphomethylethanolamine N-methyltransferase 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
5wpb | 1.55 | 2,017 | B8P | A | 1304 | ic50 | = | 270,000 | nM | -3.568636 | BindingDB | IC50=270000nM | Q9UBN7 | Histone deacetylase 6 | O=C([O-])CCc1nc2ccccc2nc1OCc1ccccn1 | 308.317 | 1.2863 | 88.03 | 6 | 23 | 0 | 6 | 0.681507 |
5wqa | 2.3 | 2,017 | J20 | A | 501 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2(c3ccc(OC)cc3)c3cc(O)ccc3-c3ccc(C=O)c(C#Cc4ccc(O)cc4)c32)cc1 | 538.599 | 6.6904 | 75.99 | 5 | 41 | 2 | 5 | 0.188956 |
5wqa | 2.3 | 2,017 | J20 | B | 501 | ic50 | = | 0.011 | uM | -7.958607 | MOAD | ic50=0.011uM | Q08499 | cAMP-specific 3',5'-cyclic phosphodiesterase 4D | COc1ccc(C2(c3ccc(OC)cc3)c3cc(O)ccc3-c3ccc(C=O)c(C#Cc4ccc(O)cc4)c32)cc1 | 538.599 | 6.6904 | 75.99 | 5 | 41 | 2 | 5 | 0.188956 |
5wqj | 1.2 | 2,017 | 7N3 | A | 301 | kd | = | 3 | uM | -5.522879 | MOAD | Kd=3.0uM | Q99J99 | Sulfurtransferase | NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1 | 360.42 | 1.8143 | 117.94 | 5 | 24 | 3 | 6 | 0.473663 |
5wqj | 1.2 | 2,017 | 7N3 | B | 301 | kd | = | 3 | uM | -5.522879 | MOAD | Kd=3.0uM | Q99J99 | Sulfurtransferase | NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1 | 360.42 | 1.8143 | 117.94 | 5 | 24 | 3 | 6 | 0.473663 |
5wqk | 1.7 | 2,017 | 7NC | A | 301 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | Q99J99 | Sulfurtransferase | Cc1cc(=O)[nH]c(SCC(=O)c2cccc3ccccc23)n1 | 310.378 | 3.20652 | 62.82 | 4 | 22 | 1 | 4 | 0.456471 |
5wqk | 1.7 | 2,017 | 7NC | B | 301 | kd | = | 0.5 | uM | -6.30103 | MOAD | Kd=0.5uM | Q99J99 | Sulfurtransferase | Cc1cc(=O)[nH]c(SCC(=O)c2cccc3ccccc23)n1 | 310.378 | 3.20652 | 62.82 | 4 | 22 | 1 | 4 | 0.456471 |
5wr7 | 2.76 | 2,017 | RCH | A | 801 | ic50 | = | 1.5 | nM | -8.823909 | BindingDB | IC50=1.5nM | P04629 | High affinity nerve growth factor receptor | Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1 | 569.683 | 5.30612 | 118.37 | 3 | 41 | 2 | 6 | 0.323171 |
5wre | 1.946 | 2,017 | 7TL | A | 201 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | L7R9I1,L7R9I1 | Core protein,Core protein | COC(=O)C1=C(C[N@@H+]2CC(F)(F)C[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl | 515.921 | -1.4232 | 109.76 | 6 | 34 | 3 | 7 | 0.407387 |
5wre | 1.946 | 2,017 | 7TL | B | 201 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | L7R9I1,L7R9I1,L7R9I1,L7R9I1 | Core protein,Core protein,Core protein,Core protein | COC(=O)C1=C(C[N@@H+]2CC(F)(F)C[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl | 515.921 | -1.4232 | 109.76 | 6 | 34 | 3 | 7 | 0.407387 |
5wre | 1.946 | 2,017 | 7TL | C | 201 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | L7R9I1,L7R9I1 | Core protein,Core protein | COC(=O)C1=C(C[N@H+]2CC(F)(F)C[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl | 515.921 | -1.4232 | 109.76 | 6 | 34 | 3 | 7 | 0.407387 |
5wre | 1.946 | 2,017 | 7TL | D | 201 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | L7R9I1,L7R9I1,L7R9I1,L7R9I1 | Core protein,Core protein,Core protein,Core protein | COC(=O)C1=C(C[N@@H+]2CC(F)(F)C[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl | 515.921 | -1.4232 | 109.76 | 6 | 34 | 3 | 7 | 0.407387 |
5wre | 1.946 | 2,017 | 7TL | E | 201 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | L7R9I1,L7R9I1 | Core protein,Core protein | COC(=O)C1=C(C[N@@H+]2CC(F)(F)C[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl | 515.921 | -1.4232 | 109.76 | 6 | 34 | 3 | 7 | 0.407387 |
5wre | 1.946 | 2,017 | 7TL | F | 201 | ic50 | = | 0.39 | uM | -6.408935 | MOAD | ic50=0.39uM | L7R9I1,L7R9I1,L7R9I1,L7R9I1 | Core protein,Core protein,Core protein,Core protein | COC(=O)C1=C(C[N@@H+]2CC(F)(F)C[C@H]2C(=O)[O-])NC(c2nccs2)=[NH+][C@H]1c1ccc(F)cc1Cl | 515.921 | -1.4232 | 109.76 | 6 | 34 | 3 | 7 | 0.407387 |
5wry | 2.3 | 2,017 | 4YR | A | 1101 | ic50 | = | 13 | nM | -7.886057 | BindingDB | IC50=13nM | P09874 | Poly [ADP-ribose] polymerase 1 | O=C(N[C@@H]1CC[N@H+](CC2CC2)C1)c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F | 437.495 | 0.6742 | 88.4 | 6 | 32 | 3 | 4 | 0.529911 |
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