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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5tca | 3.15 | 2,016 | J55 | B | 500 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=19nM | P00746,P00746 | Complement factor D,Complement factor D | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 | 490.343 | 1.2279 | 136.1 | 5 | 30 | 2 | 8 | 0.513704 |
5tca | 3.15 | 2,016 | J55 | C | 301 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=19nM | P00746,P00746 | Complement factor D,Complement factor D | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 | 490.343 | 1.2279 | 136.1 | 5 | 30 | 2 | 8 | 0.513704 |
5tca | 3.15 | 2,016 | J55 | C | 302 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=19nM | P00746 | Complement factor D | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 | 490.343 | 1.2279 | 136.1 | 5 | 30 | 2 | 8 | 0.513704 |
5tca | 3.15 | 2,016 | J55 | D | 301 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=19nM | P00746,P00746 | Complement factor D,Complement factor D | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 | 490.343 | 1.2279 | 136.1 | 5 | 30 | 2 | 8 | 0.513704 |
5tca | 3.15 | 2,016 | J55 | D | 302 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=19nM | P00746,P00746 | Complement factor D,Complement factor D | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 | 490.343 | 1.2279 | 136.1 | 5 | 30 | 2 | 8 | 0.513704 |
5tca | 3.15 | 2,016 | J55 | E | 500 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=19nM | P00746 | Complement factor D | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 | 490.343 | 1.2279 | 136.1 | 5 | 30 | 2 | 8 | 0.513704 |
5tca | 3.15 | 2,016 | J55 | F | 500 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=19nM | P00746,P00746,P00746 | Complement factor D,Complement factor D,Complement factor D | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 | 490.343 | 1.2279 | 136.1 | 5 | 30 | 2 | 8 | 0.513704 |
5tca | 3.15 | 2,016 | J55 | G | 500 | kd | = | 19 | nM | -7.721246 | BindingDB | Kd=19nM,IC50=19nM | P00746,P00746 | Complement factor D,Complement factor D | NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)Nc2cccc(Br)n2)c2ncccc12 | 490.343 | 1.2279 | 136.1 | 5 | 30 | 2 | 8 | 0.513704 |
5tcc | 3.37 | 2,016 | J56 | A | 500 | kd | = | 2,210 | nM | -5.655608 | BindingDB | IC50=77nM,Kd=2210nM | P00746,P00746,P00746 | Complement factor D,Complement factor D,Complement factor D | O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21 | 446.33 | 2.734 | 80.12 | 4 | 27 | 1 | 6 | 0.623945 |
5tcc | 3.37 | 2,016 | J56 | B | 500 | kd | = | 2,210 | nM | -5.655608 | BindingDB | IC50=77nM,Kd=2210nM | P00746,P00746 | Complement factor D,Complement factor D | O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21 | 446.33 | 2.734 | 80.12 | 4 | 27 | 1 | 6 | 0.623945 |
5tcc | 3.37 | 2,016 | J56 | C | 302 | kd | = | 2,210 | nM | -5.655608 | BindingDB | IC50=77nM,Kd=2210nM | P00746 | Complement factor D | O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21 | 446.33 | 2.734 | 80.12 | 4 | 27 | 1 | 6 | 0.623945 |
5tcc | 3.37 | 2,016 | J56 | C | 301 | kd | = | 2,210 | nM | -5.655608 | BindingDB | IC50=77nM,Kd=2210nM | P00746,P00746 | Complement factor D,Complement factor D | O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21 | 446.33 | 2.734 | 80.12 | 4 | 27 | 1 | 6 | 0.623945 |
5tcc | 3.37 | 2,016 | J56 | D | 500 | kd | = | 2,210 | nM | -5.655608 | BindingDB | IC50=77nM,Kd=2210nM | P00746 | Complement factor D | O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21 | 446.33 | 2.734 | 80.12 | 4 | 27 | 1 | 6 | 0.623945 |
5tcc | 3.37 | 2,016 | J56 | E | 301 | kd | = | 2,210 | nM | -5.655608 | BindingDB | IC50=77nM,Kd=2210nM | P00746,P00746 | Complement factor D,Complement factor D | O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21 | 446.33 | 2.734 | 80.12 | 4 | 27 | 1 | 6 | 0.623945 |
5tcc | 3.37 | 2,016 | J56 | E | 302 | kd | = | 2,210 | nM | -5.655608 | BindingDB | IC50=77nM,Kd=2210nM | P00746,P00746 | Complement factor D,Complement factor D | O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21 | 446.33 | 2.734 | 80.12 | 4 | 27 | 1 | 6 | 0.623945 |
5tcc | 3.37 | 2,016 | J56 | F | 500 | kd | = | 2,210 | nM | -5.655608 | BindingDB | IC50=77nM,Kd=2210nM | P00746,P00746,P00746 | Complement factor D,Complement factor D,Complement factor D | O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21 | 446.33 | 2.734 | 80.12 | 4 | 27 | 1 | 6 | 0.623945 |
5tcc | 3.37 | 2,016 | J56 | G | 500 | kd | = | 2,210 | nM | -5.655608 | BindingDB | IC50=77nM,Kd=2210nM | P00746,P00746 | Complement factor D,Complement factor D | O=C(Nc1cccc(Br)n1)[C@@H]1SCCN1C(=O)Cn1ncc2ccccc21 | 446.33 | 2.734 | 80.12 | 4 | 27 | 1 | 6 | 0.623945 |
5tci | 2.45 | 2,017 | 79V | B | 501 | kd | = | 132 | nM | -6.879426 | MOAD | Kd=132.0nM | P9WFY1,P9WFX9 | Tryptophan synthase alpha chain,Tryptophan synthase beta chain | N#C[C@@H]1[NH2+][C@@H](CO)[C@H]1c1ccc(-c2ccccc2F)cc1 | 283.326 | 1.40638 | 60.63 | 3 | 21 | 2 | 2 | 0.894378 |
5tci | 2.45 | 2,017 | 79V | D | 501 | kd | = | 132 | nM | -6.879426 | MOAD | Kd=132.0nM | P9WFY1,P9WFX9 | Tryptophan synthase alpha chain,Tryptophan synthase beta chain | N#C[C@@H]1[NH2+][C@@H](CO)[C@H]1c1ccc(-c2ccccc2F)cc1 | 283.326 | 1.40638 | 60.63 | 3 | 21 | 2 | 2 | 0.894378 |
5tci | 2.45 | 2,017 | 79V | F | 501 | kd | = | 132 | nM | -6.879426 | MOAD | Kd=132.0nM | P9WFY1,P9WFX9 | Tryptophan synthase alpha chain,Tryptophan synthase beta chain | N#C[C@@H]1[NH2+][C@@H](CO)[C@H]1c1ccc(-c2ccccc2F)cc1 | 283.326 | 1.40638 | 60.63 | 3 | 21 | 2 | 2 | 0.894378 |
5tci | 2.45 | 2,017 | 79V | H | 501 | kd | = | 132 | nM | -6.879426 | MOAD | Kd=132.0nM | P9WFX9,P9WFY1 | Tryptophan synthase beta chain,Tryptophan synthase alpha chain | N#C[C@@H]1[NH2+][C@@H](CO)[C@H]1c1ccc(-c2ccccc2F)cc1 | 283.326 | 1.40638 | 60.63 | 3 | 21 | 2 | 2 | 0.894378 |
5tco | 2.1 | 2,017 | 79Q | A | 401 | kd | = | 3.14 | nM | -8.50307 | MOAD | Kd=3.14nM | Q16539 | Mitogen-activated protein kinase 14 | O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2 | 593.679 | 3.7961 | 100.97 | 8 | 44 | 4 | 5 | 0.249216 |
5tcy | 1.9 | 2,017 | 5LC | A | 402 | kd | = | 22 | nM | -7.657577 | MOAD | Kd=22.0nM | Q0P8Q4 | Enterochelin uptake periplasmic binding protein | O=C(NCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 374.393 | 1.8391 | 139.12 | 8 | 27 | 6 | 6 | 0.307808 |
5tcy | 1.9 | 2,017 | 5LC | B | 402 | kd | = | 22 | nM | -7.657577 | MOAD | Kd=22.0nM | Q0P8Q4 | Enterochelin uptake periplasmic binding protein | O=C(NCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 374.393 | 1.8391 | 139.12 | 8 | 27 | 6 | 6 | 0.307808 |
5tcy | 1.9 | 2,017 | 5LC | C | 402 | kd | = | 22 | nM | -7.657577 | MOAD | Kd=22.0nM | Q0P8Q4,Q0P8Q4 | Enterochelin uptake periplasmic binding protein,Enterochelin uptake periplasmic binding protein | O=C(NCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 374.393 | 1.8391 | 139.12 | 8 | 27 | 6 | 6 | 0.307808 |
5tdf | 1.8 | 2,017 | ADP | A | 902 | ki | = | 150 | uM | -3.823909 | MOAD | Ki=150.0uM | P53396 | ATP-citrate synthase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
5tdm | 2.1 | 2,017 | ADP | A | 902 | ki | = | 150 | uM | -3.823909 | MOAD | Ki=150.0uM | P53396 | ATP-citrate synthase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
5tdz | 2.0 | 2,017 | ADP | A | 902 | ki | = | 150 | uM | -3.823909 | MOAD | Ki=150.0uM | P53396 | ATP-citrate synthase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
5te0 | 1.9 | 2,016 | XIN | A | 401 | kd | = | 63 | nM | -7.200659 | BindingDB | Kd=63nM | Q2M2I8 | AP2-associated protein kinase 1 | COC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(N(C)C(=O)C[NH+]2CCN(C)CC2)cc1)c1ccccc1 | 540.644 | 2.1988 | 95.42 | 7 | 40 | 3 | 6 | 0.314327 |
5te8 | 2.7 | 2,016 | 08J | A | 602 | ki | = | 2,470 | nM | -5.607303 | BindingDB | IC50=8100nM,Ki=2470nM | P08684 | Cytochrome P450 3A4 | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=[NH+]C2 | 326.782 | 2.40482 | 31.79 | 1 | 23 | 1 | 2 | 0.731439 |
5te8 | 2.7 | 2,016 | 08J | B | 602 | ki | = | 2,470 | nM | -5.607303 | BindingDB | IC50=8100nM,Ki=2470nM | P08684 | Cytochrome P450 3A4 | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=[NH+]C2 | 326.782 | 2.40482 | 31.79 | 1 | 23 | 1 | 2 | 0.731439 |
5te8 | 2.7 | 2,016 | 08J | C | 602 | ki | = | 2,470 | nM | -5.607303 | BindingDB | IC50=8100nM,Ki=2470nM | P08684 | Cytochrome P450 3A4 | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=[NH+]C2 | 326.782 | 2.40482 | 31.79 | 1 | 23 | 1 | 2 | 0.731439 |
5tes | 2.4 | 2,017 | ADP | A | 903 | ki | = | 150 | uM | -3.823909 | MOAD | Ki=150.0uM | P53396 | ATP-citrate synthase | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 424.179 | -3.642 | 241.09 | 6 | 27 | 3 | 15 | 0.378904 |
5tet | 2.2 | 2,017 | 7A3 | A | 901 | ki | = | 300,000 | nM | -3.522879 | BindingDB | Ki=300000nM,IC50=150nM | P53396,P53396 | ATP-citrate synthase,ATP-citrate synthase | O=C([O-])C[C@@](O)(C(=O)[O-])[C@H](O)C(=O)[O-] | 205.098 | -6.2818 | 160.85 | 5 | 14 | 2 | 8 | 0.447381 |
5tex | 2.149 | 2,017 | 7AU | A | 402 | ic50 | = | 0.4 | uM | -6.39794 | MOAD | ic50=0.4uM | P11309 | Serine/threonine-protein kinase pim-1 | Cn1c(-c2ccc(N3CC[NH2+]CC3)cc2)c(-c2ccc(CO)cc2)c2c(Cl)ccnc21 | 433.963 | 3.4364 | 57.9 | 4 | 31 | 2 | 4 | 0.518044 |
5tf9 | 2.5 | 2,016 | 7AV | A | 501 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | Q9H4A3,Q9H4A3 | Serine/threonine-protein kinase WNK1,Serine/threonine-protein kinase WNK1 | CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2OCc2ccc(Cl)cc2)cs1 | 476.001 | 6.2871 | 54.46 | 6 | 33 | 1 | 5 | 0.355923 |
5tf9 | 2.5 | 2,016 | 7AV | B | 501 | kd | = | 4.4 | uM | -5.356547 | MOAD | Kd=4.4uM | Q9H4A3,Q9H4A3 | Serine/threonine-protein kinase WNK1,Serine/threonine-protein kinase WNK1 | CNc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2OCc2ccc(Cl)cc2)cs1 | 476.001 | 6.2871 | 54.46 | 6 | 33 | 1 | 5 | 0.355923 |
5tft | 2.71 | 2,017 | P6U | A | 604 | ic50 | = | 157 | nM | -6.8041 | BindingDB | IC50=157nM | P10635 | Cytochrome P450 2D6 | C[C@@]1(c2cc(C[NH2+]C3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=[NH+]1 | 381.414 | 0.8705 | 56.6 | 4 | 25 | 3 | 2 | 0.67833 |
5tft | 2.71 | 2,017 | P6U | B | 603 | ic50 | = | 157 | nM | -6.8041 | BindingDB | IC50=157nM | P10635 | Cytochrome P450 2D6 | C[C@@]1(c2cc(C[NH2+]C3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=[NH+]1 | 381.414 | 0.8705 | 56.6 | 4 | 25 | 3 | 2 | 0.67833 |
5tft | 2.71 | 2,017 | P6U | C | 603 | ic50 | = | 157 | nM | -6.8041 | BindingDB | IC50=157nM | P10635 | Cytochrome P450 2D6 | C[C@@]1(c2cc(C[NH2+]C3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=[NH+]1 | 381.414 | 0.8705 | 56.6 | 4 | 25 | 3 | 2 | 0.67833 |
5tft | 2.71 | 2,017 | P6U | D | 603 | ic50 | = | 157 | nM | -6.8041 | BindingDB | IC50=157nM | P10635 | Cytochrome P450 2D6 | C[C@@]1(c2cc(C[NH2+]C3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=[NH+]1 | 381.414 | 0.8705 | 56.6 | 4 | 25 | 3 | 2 | 0.67833 |
5tfu | 2.75 | 2,017 | P6M | A | 604 | ic50 | = | 334 | nM | -6.476254 | BindingDB | IC50=334nM | P10635 | Cytochrome P450 2D6 | C[C@@H]1C[C@@](C)(c2cc(C[NH2+]C3(C(F)(F)F)CC3)c(F)cc2F)[NH+]=C(N)S1 | 395.441 | 1.259 | 56.6 | 4 | 26 | 3 | 2 | 0.672714 |
5tfu | 2.75 | 2,017 | P6M | B | 603 | ic50 | = | 334 | nM | -6.476254 | BindingDB | IC50=334nM | P10635 | Cytochrome P450 2D6 | C[C@@H]1C[C@@](C)(c2cc(C[NH2+]C3(C(F)(F)F)CC3)c(F)cc2F)[NH+]=C(N)S1 | 395.441 | 1.259 | 56.6 | 4 | 26 | 3 | 2 | 0.672714 |
5tfu | 2.75 | 2,017 | P6M | C | 603 | ic50 | = | 334 | nM | -6.476254 | BindingDB | IC50=334nM | P10635 | Cytochrome P450 2D6 | C[C@@H]1C[C@@](C)(c2cc(C[NH2+]C3(C(F)(F)F)CC3)c(F)cc2F)[NH+]=C(N)S1 | 395.441 | 1.259 | 56.6 | 4 | 26 | 3 | 2 | 0.672714 |
5tfu | 2.75 | 2,017 | P6M | D | 603 | ic50 | = | 334 | nM | -6.476254 | BindingDB | IC50=334nM | P10635 | Cytochrome P450 2D6 | C[C@@H]1C[C@@](C)(c2cc(C[NH2+]C3(C(F)(F)F)CC3)c(F)cc2F)[NH+]=C(N)S1 | 395.441 | 1.259 | 56.6 | 4 | 26 | 3 | 2 | 0.672714 |
5tfx | 1.5 | 2,017 | 7B1 | A | 303 | ki | = | 60.9 | nM | -7.215383 | MOAD | Ki=60.9nM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccc2oc(NC(=O)c3ccccc3)nc2c1 | 317.326 | 1.7275 | 115.29 | 3 | 22 | 2 | 5 | 0.762922 |
5thi | 1.5 | 2,017 | 0TR | A | 302 | ki | = | 245 | uM | -3.610834 | MOAD | Ki=245.0uM | P00918 | Carbonic anhydrase 2 | O=c1cccccc1O | 122.123 | 0.7524 | 37.3 | 0 | 9 | 1 | 2 | 0.550995 |
5thj | 1.5 | 2,017 | 0TR | A | 302 | ki | = | 1,350 | uM | -2.869666 | MOAD | Ki=1350.0uM | P00918 | Carbonic anhydrase 2 | O=c1cccccc1O | 122.123 | 0.7524 | 37.3 | 0 | 9 | 1 | 2 | 0.550995 |
5thn | 1.33 | 2,017 | 7CZ | A | 305 | ki | = | 96 | uM | -4.017729 | MOAD | Ki=96.0uM | P00918 | Carbonic anhydrase 2 | Oc1cccccc1=S | 138.191 | 2.12169 | 20.23 | 0 | 9 | 1 | 2 | 0.553997 |
5ti0 | 1.42 | 2,017 | 7CZ | A | 302 | ki | = | 61 | uM | -4.21467 | MOAD | Ki=61.0uM | P00918 | Carbonic anhydrase 2 | Oc1cccccc1=S | 138.191 | 2.12169 | 20.23 | 0 | 9 | 1 | 2 | 0.553997 |
5ti2 | 1.65 | 2,017 | 7CJ | A | 201 | ic50 | = | 24 | uM | -4.619789 | MOAD | ic50=24.0uM | O60885 | Bromodomain-containing protein 4 | O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc(F)c2)c1 | 334.372 | 2.7533 | 66.48 | 4 | 23 | 1 | 3 | 0.934793 |
5ti3 | 1.703 | 2,017 | 7CG | A | 205 | ic50 | = | 44 | uM | -4.356547 | MOAD | ic50=44.0uM | O60885 | Bromodomain-containing protein 4 | O=C1CCCN1c1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1 | 474.174 | 4.1392 | 66.48 | 4 | 24 | 1 | 3 | 0.725072 |
5ti4 | 1.62 | 2,017 | 7CM | A | 201 | ic50 | = | 26 | uM | -4.585027 | MOAD | ic50=26.0uM | O60885 | Bromodomain-containing protein 4 | O=C1CCCN1c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1 | 368.817 | 3.4067 | 66.48 | 4 | 24 | 1 | 3 | 0.89888 |
5ti5 | 1.83 | 2,017 | 7CN | A | 201 | ic50 | = | 41 | uM | -4.387216 | MOAD | ic50=41.0uM | O60885 | Bromodomain-containing protein 4 | O=C1CC=CN1c1cccc(NS(=O)(=O)c2cccc(Br)c2)c1 | 393.262 | 3.5003 | 66.48 | 4 | 23 | 1 | 3 | 0.8649 |
5ti6 | 1.704 | 2,017 | 7CO | A | 201 | ic50 | = | 21 | uM | -4.677781 | MOAD | ic50=21.0uM | O60885 | Bromodomain-containing protein 4 | O=C1CCCN1c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1 | 352.362 | 2.8924 | 66.48 | 4 | 24 | 1 | 3 | 0.920063 |
5ti7 | 1.65 | 2,017 | 7CQ | A | 201 | ic50 | = | 11 | uM | -4.958607 | MOAD | ic50=11.0uM | O60885 | Bromodomain-containing protein 4 | COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1 | 425.304 | 3.3853 | 75.71 | 5 | 25 | 1 | 4 | 0.797212 |
5tin | 2.61 | 2,017 | 7C6 | A | 401 | kd | = | 11 | nM | -7.958607 | BindingDB | EC50=50nM,Kd=11nM | O75311,O75311 | Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3 | C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2 | 401.444 | 1.5795 | 89.04 | 2 | 28 | 0 | 6 | 0.759165 |
5tin | 2.61 | 2,017 | 7C6 | B | 401 | kd | = | 11 | nM | -7.958607 | BindingDB | EC50=50nM,Kd=11nM | O75311,O75311 | Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3 | C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2 | 401.444 | 1.5795 | 89.04 | 2 | 28 | 0 | 6 | 0.759165 |
5tin | 2.61 | 2,017 | 7C6 | C | 401 | kd | = | 11 | nM | -7.958607 | BindingDB | EC50=50nM,Kd=11nM | O75311,O75311 | Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3 | C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2 | 401.444 | 1.5795 | 89.04 | 2 | 28 | 0 | 6 | 0.759165 |
5tin | 2.61 | 2,017 | 7C6 | D | 401 | kd | = | 11 | nM | -7.958607 | BindingDB | EC50=50nM,Kd=11nM | O75311,O75311 | Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3 | C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2 | 401.444 | 1.5795 | 89.04 | 2 | 28 | 0 | 6 | 0.759165 |
5tin | 2.61 | 2,017 | 7C6 | E | 401 | kd | = | 11 | nM | -7.958607 | BindingDB | EC50=50nM,Kd=11nM | O75311,O75311 | Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3 | C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2 | 401.444 | 1.5795 | 89.04 | 2 | 28 | 0 | 6 | 0.759165 |
5tio | 3.25 | 2,017 | 7C6 | A | 401 | kd | = | 11 | nM | -7.958607 | BindingDB | EC50=50nM,Kd=11nM | O75311,O75311 | Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3 | C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2 | 401.444 | 1.5795 | 89.04 | 2 | 28 | 0 | 6 | 0.759165 |
5tio | 3.25 | 2,017 | 7C6 | B | 401 | kd | = | 11 | nM | -7.958607 | BindingDB | EC50=50nM,Kd=11nM | O75311,O75311 | Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3 | C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2 | 401.444 | 1.5795 | 89.04 | 2 | 28 | 0 | 6 | 0.759165 |
5tio | 3.25 | 2,017 | 7C6 | C | 401 | kd | = | 11 | nM | -7.958607 | BindingDB | EC50=50nM,Kd=11nM | O75311,O75311 | Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3 | C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2 | 401.444 | 1.5795 | 89.04 | 2 | 28 | 0 | 6 | 0.759165 |
5tio | 3.25 | 2,017 | 7C6 | D | 401 | kd | = | 11 | nM | -7.958607 | BindingDB | EC50=50nM,Kd=11nM | O75311,O75311 | Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3 | C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2 | 401.444 | 1.5795 | 89.04 | 2 | 28 | 0 | 6 | 0.759165 |
5tio | 3.25 | 2,017 | 7C6 | E | 401 | kd | = | 11 | nM | -7.958607 | BindingDB | EC50=50nM,Kd=11nM | O75311,O75311 | Glycine receptor subunit alpha-3,Glycine receptor subunit alpha-3 | C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2 | 401.444 | 1.5795 | 89.04 | 2 | 28 | 0 | 6 | 0.759165 |
5tiu | 1.49 | 2,017 | 7CU | A | 701 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | P43405 | Tyrosine-protein kinase SYK | C[C@H]([NH3+])CNc1cnc(C(N)=O)c(-c2cc3ccccc3[nH]2)n1 | 311.369 | 0.7661 | 124.33 | 5 | 23 | 4 | 4 | 0.555067 |
5tjx | 1.408 | 2,016 | GBT | A | 701 | ic50 | = | 4.8 | nM | -8.318759 | BindingDB | IC50=4.8nM | P03952 | Plasma kallikrein | Cc1nc(N)cc2c1CNC(=O)c1cnn(c1)Cc1ccc(Cn3cccn3)cc1OCCC/C=C/CCO2 | 527.629 | 3.88952 | 122.11 | 2 | 39 | 2 | 9 | 0.379361 |
5tks | 1.55 | 2,017 | 7DL | A | 301 | ki | = | 68 | nM | -7.167491 | MOAD | Ki=68.0nM | P03951 | Coagulation factor XI | COC(=O)Nc1ccc2c(c1)CCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1 | 609.518 | 6.3049 | 139.71 | 5 | 42 | 3 | 8 | 0.225586 |
5tkt | 2.12 | 2,017 | 7DS | A | 301 | ki | = | 3.2 | nM | -8.49485 | MOAD | Ki=3.2nM | P03951 | Factor XIa (Light Chain) | COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1 | 588.028 | 4.4334 | 168.81 | 5 | 42 | 4 | 9 | 0.196197 |
5tku | 2.12 | 2,017 | 7DK | A | 301 | ki | = | 0.16 | nM | -9.79588 | MOAD | Ki=0.16nM | P03951 | Factor XIa (Light Chain) | COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1 | 590.044 | 4.6574 | 168.81 | 5 | 42 | 4 | 9 | 0.243638 |
5tl9 | 1.2 | 2,017 | 7DN | A | 201 | ic50 | = | 1 | nM | -9 | MOAD | ic50=1.0nM | O14684 | Prostaglandin E synthase | Cc1cccc2ccc(N3CCC(C(=O)N[C@H]4CCC[C@H]4CCc4ccccc4C(=O)[O-])CC3)nc12 | 484.62 | 4.04082 | 85.36 | 7 | 36 | 1 | 5 | 0.547105 |
5tlb | 1.7 | 2,017 | NAI | A | 301 | kd | = | 70 | uM | -4.154902 | MOAD | Kd=70.0uM | C9Z6T8 | Scabin | 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 |
5tlv | 2.323 | 2,017 | 7ES | A | 601 | ec50 | = | 65,900 | nM | -4.181115 | BindingDB | EC50=65900nM | P03372 | Estrogen receptor | Oc1ccc(-c2ccsc2-c2ccc(O)cc2F)c(F)c1 | 304.317 | 4.7715 | 40.46 | 2 | 21 | 2 | 3 | 0.715578 |
5tlv | 2.323 | 2,017 | 7ES | B | 601 | ec50 | = | 65,900 | nM | -4.181115 | BindingDB | EC50=65900nM | P03372 | Estrogen receptor | Oc1ccc(-c2ccsc2-c2ccc(O)cc2F)c(F)c1 | 304.317 | 4.7715 | 40.46 | 2 | 21 | 2 | 3 | 0.715578 |
5tmg | 2.2 | 2,017 | 7EK | A | 402 | ic50 | = | 0.65 | nM | -9.187087 | BindingDB | IC50=0.650000nM | P00797 | Renin | COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2C[NH2+]C[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1 | 527.69 | 1.1453 | 106.4 | 11 | 38 | 1 | 7 | 0.439618 |
5tmg | 2.2 | 2,017 | 7EK | B | 402 | ic50 | = | 0.65 | nM | -9.187087 | BindingDB | IC50=0.650000nM | P00797 | Renin | COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2C[NH2+]C[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1 | 527.69 | 1.1453 | 106.4 | 11 | 38 | 1 | 7 | 0.439618 |
5tmk | 2.65 | 2,017 | 7EJ | A | 402 | ic50 | = | 3.4 | nM | -8.468521 | BindingDB | IC50=3.4nM | P00797 | Renin | COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2C[NH2+]C[C@H](C(=O)N3CCOCC3)C2)ccc1-c1ccccc1 | 525.714 | 2.4906 | 80.62 | 11 | 38 | 1 | 5 | 0.457401 |
5tmk | 2.65 | 2,017 | 7EJ | B | 401 | ic50 | = | 3.4 | nM | -8.468521 | BindingDB | IC50=3.4nM | P00797 | Renin | COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2C[NH2+]C[C@H](C(=O)N3CCOCC3)C2)ccc1-c1ccccc1 | 525.714 | 2.4906 | 80.62 | 11 | 38 | 1 | 5 | 0.457401 |
5tmn | 1.6 | 1,989 | 0PJ | E | 317 | ki | = | 9.1 | nM | -8.040959 | MOAD | Ki=9.1nM | P00800 | THERMOLYSIN | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P@@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-] | 469.475 | 0.7088 | 159.72 | 13 | 32 | 3 | 7 | 0.356159 |
5tmp | 1.98 | 1,998 | Z5A | A | 214 | kd | = | 34 | nM | -7.468521 | MOAD | Kd=34.0nM | P0A720 | PROTEIN (THYMIDYLATE KINASE) | Cc1cn([C@H]2C[C@H](N=[N+]=N)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O | 912.338 | -4.46561 | 489.74 | 17 | 57 | 5 | 30 | 0.048415 |
5tnt | 1.4 | 2,017 | 7GQ | A | 301 | ic50 | = | 4.9 | nM | -8.309804 | MOAD | ic50=4.9nM | P00740,P00740 | Coagulation factor IX,Coagulation factor IX | Cc1ncn(-c2ccc(C(=O)N[C@@H]3[C@H]4CC[C@@H]3N(c3ncc(Cl)c5c(N)noc35)C4)c(Cl)c2)n1 | 499.362 | 3.39812 | 127.99 | 4 | 34 | 2 | 9 | 0.437492 |
5to8 | 1.9849 | 2,016 | 7FM | A | 701 | ic50 | = | 3.1 | nM | -8.508638 | MOAD | ic50=3.1nM | Q14289 | Protein-tyrosine kinase 2-beta | CS(=O)(=O)N1CCCCC(=O)N2CCc3cc(ccc32)Nc2ncc(C(F)(F)F)c(n2)NCc2cccnc21 | 561.59 | 4.0851 | 120.42 | 1 | 39 | 2 | 8 | 0.456127 |
5toa | 2.5 | 2,017 | EST | A | 601 | kd | = | 0.5 | nM | -9.30103 | BindingDB | IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM | Q92731 | Estrogen receptor beta | 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 |
5toa | 2.5 | 2,017 | EST | B | 601 | kd | = | 0.5 | nM | -9.30103 | BindingDB | IC50=1.1nM,Kd=0.5nM,EC50=2.1nM,Ki=0.015nM | Q92731 | Estrogen receptor beta | 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 |
5tob | 2.117 | 2,017 | YAM | A | 701 | ic50 | = | 13 | nM | -7.886057 | MOAD | ic50=13.0nM | Q14289 | Protein-tyrosine kinase 2-beta | CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O | 507.498 | 3.1365 | 129.21 | 7 | 35 | 3 | 8 | 0.444965 |
5toe | 2.301 | 2,017 | 7GK | A | 401 | ic50 | = | 2.5 | uM | -5.60206 | MOAD | ic50=2.5uM | P11309 | Serine/threonine-protein kinase pim-1 | N#Cc1ccnc2[nH]c(-c3ccc(N4CC[NH2+]CC4)cc3)cc12 | 304.377 | 1.48498 | 72.32 | 2 | 23 | 2 | 3 | 0.75314 |
5tol | 2.51 | 2,016 | 7H3 | A | 501 | ic50 | = | 33 | nM | -7.481486 | BindingDB | IC50=33nM | P56817 | Beta-secretase 1 | NC1=[NH+][C@@]2(c3cc(NC(=O)c4ccc(Br)cn4)ccc3F)OCC[C@H]2CS1 | 452.329 | 1.5669 | 91.21 | 3 | 27 | 3 | 5 | 0.658053 |
5tp9 | 2.4 | 2,016 | 7H0 | A | 303 | ec50 | = | 440 | nM | -6.356547 | BindingDB | EC50=440nM | Q12879,Q05586 | Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 1 | CCNC(=O)c1c(C)sc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12 | 419.816 | 2.73112 | 81.29 | 4 | 27 | 1 | 7 | 0.704689 |
5tpa | 2.48 | 2,016 | 7H2 | A | 302 | ec50 | = | 41 | nM | -7.387216 | BindingDB | EC50=41nM | Q12879,Q05586 | Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 1 | Cc1ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n2c1[C@@H]1C[C@H]1C#N | 407.783 | 3.547 | 75.98 | 3 | 28 | 0 | 6 | 0.66504 |
5tpg | 1.5 | 2,017 | 7H5 | A | 505 | ic50 | = | 14 | nM | -7.853872 | MOAD | ic50=14.0nM | P17752 | Tryptophan 5-hydroxylase 1 | CS(=O)(=O)c1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)C[NH2+][C@H](C(=O)[O-])C4)nc(N)n2)C(F)(F)F)c1 | 640.084 | 2.1373 | 155.15 | 7 | 43 | 2 | 9 | 0.395545 |
5tpx | 2.1 | 2,017 | 7H7 | A | 1505 | kd | = | 280 | nM | -6.552842 | MOAD | Kd=280.0nM | Q8IB67 | Histone acetyltransferase GCN5 | Cc1nnc2c3ccccc3c(N[C@@H](C)[C@H](c3ccccc3)[NH+](C)C)nn12 | 361.473 | 2.27212 | 59.55 | 5 | 27 | 2 | 5 | 0.572524 |
5tq3 | 2.69 | 2,017 | 7GZ | A | 4000 | ic50 | = | 2.2 | nM | -8.657577 | BindingDB | IC50=2.2nM | O60674 | Tyrosine-protein kinase JAK2 | CCc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1 | 354.413 | 5.0412 | 77.59 | 3 | 27 | 3 | 3 | 0.424578 |
5tq3 | 2.69 | 2,017 | 7GZ | B | 4001 | ic50 | = | 2.2 | nM | -8.657577 | BindingDB | IC50=2.2nM | O60674 | Tyrosine-protein kinase JAK2 | CCc1cc(O)ccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1 | 354.413 | 5.0412 | 77.59 | 3 | 27 | 3 | 3 | 0.424578 |
5tq4 | 2.3 | 2,017 | 7GY | A | 4000 | ic50 | = | 4.2 | nM | -8.376751 | MOAD | ic50=4.2nM | O60674 | Tyrosine-protein kinase JAK2 | CCc1cc(O)ccc1-c1ccc2c(C(N)=O)n[nH]c2c1 | 281.315 | 2.5968 | 92 | 3 | 21 | 3 | 3 | 0.688637 |
5tq5 | 2.3 | 2,017 | 7GX | A | 4000 | ic50 | = | 58.8 | nM | -7.230623 | MOAD | ic50=58.8nM | O60674 | Tyrosine-protein kinase JAK2 | CCc1cc(O)ccc1-c1ccc2c(C(=O)Nc3ccc(C)nc3)n[nH]c2c1 | 372.428 | 4.45362 | 90.9 | 4 | 28 | 3 | 4 | 0.493386 |
5tq6 | 2.06 | 2,017 | 7GV | A | 4000 | ic50 | = | 123.6 | nM | -6.907982 | MOAD | ic50=123.6nM | O60674 | Tyrosine-protein kinase JAK2 | C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 342.447 | 2.3203 | 68.36 | 2 | 25 | 1 | 4 | 0.90934 |
5tq6 | 2.06 | 2,017 | 7GV | B | 4001 | ic50 | = | 123.6 | nM | -6.907982 | MOAD | ic50=123.6nM | O60674 | Tyrosine-protein kinase JAK2 | C[C@@H]1CCN(C(=O)N2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | 342.447 | 2.3203 | 68.36 | 2 | 25 | 1 | 4 | 0.90934 |
5tq8 | 1.59 | 2,017 | 7GS | A | 4000 | ic50 | = | 23.1 | nM | -7.636388 | MOAD | ic50=23.1nM | O60674 | Tyrosine-protein kinase JAK2 | CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C(=O)c3cnc(N5CCCCC5)cn3)CC4)[nH]nc2c1 | 566.641 | 5.0059 | 126.92 | 5 | 42 | 3 | 7 | 0.273086 |
5tqe | 1.9 | 2,017 | 7KQ | H | 301 | ki | = | 190 | nM | -6.721246 | MOAD | Ki=190.0nM | P08709,P08709 | Factor VIIa (Heavy Chain),Factor VIIa (Light Chain) | CN1Cc2cc(ccc2S(=O)(=O)C2CC2)NC(=O)OCCc2cccc(c2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O | 585.686 | 4.6695 | 143.72 | 4 | 42 | 3 | 8 | 0.313556 |
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