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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5wry | 2.3 | 2,017 | 4YR | B | 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 |
5ws0 | 2.6 | 2,017 | 7U6 | A | 1101 | ic50 | = | 42 | nM | -7.376751 | BindingDB | IC50=42nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2[nH]c(C(=O)N3CC[NH2+]CC3)nc12 | 274.304 | -1.319 | 108.69 | 2 | 20 | 3 | 3 | 0.631675 |
5ws0 | 2.6 | 2,017 | 7U6 | B | 1101 | ic50 | = | 42 | nM | -7.376751 | BindingDB | IC50=42nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2[nH]c(C(=O)N3CC[NH2+]CC3)nc12 | 274.304 | -1.319 | 108.69 | 2 | 20 | 3 | 3 | 0.631675 |
5ws1 | 1.9 | 2,017 | 7U9 | A | 1101 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2[nH]c(C(=O)N3CC[C@@H]([NH3+])C3)nc12 | 274.304 | -0.8818 | 119.72 | 2 | 20 | 3 | 3 | 0.659023 |
5ws1 | 1.9 | 2,017 | 7U9 | B | 1101 | ic50 | = | 15 | nM | -7.823909 | BindingDB | IC50=15nM | P09874 | Poly [ADP-ribose] polymerase 1 | NC(=O)c1cccc2[nH]c(C(=O)N3CC[C@@H]([NH3+])C3)nc12 | 274.304 | -0.8818 | 119.72 | 2 | 20 | 3 | 3 | 0.659023 |
5wuk | 2.03 | 2,017 | 73K | A | 502 | kd | = | 14 | nM | -7.853872 | MOAD | Kd=14.0nM | O75530 | Polycomb protein EED | CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1 | 369.406 | 2.3999 | 102.39 | 5 | 26 | 1 | 8 | 0.576064 |
5wuu | 1.724 | 2,017 | 7UU | A | 201 | ic50 | = | 0.81 | uM | -6.091515 | MOAD | ic50=0.81uM | O60885 | Bromodomain-containing protein 4 | CN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1cccs1 | 342.42 | 3.4287 | 62.55 | 6 | 24 | 1 | 5 | 0.55059 |
5wyx | 2.4 | 2,017 | CU8 | A | 916 | kd | = | 0.22 | uM | -6.657577 | MOAD | Kd=0.22uM | Q9NR97,Q9NR97 | Toll-like receptor 8,Toll-like receptor 8 | Cc1cccc(-c2ccnc3c(C(N)=O)cnn23)c1 | 252.277 | 1.80362 | 73.28 | 2 | 19 | 1 | 4 | 0.755426 |
5wyx | 2.4 | 2,017 | CU8 | B | 901 | kd | = | 0.22 | uM | -6.657577 | MOAD | Kd=0.22uM | Q9NR97,Q9NR97 | Toll-like receptor 8,Toll-like receptor 8 | Cc1cccc(-c2ccnc3c(C(N)=O)cnn23)c1 | 252.277 | 1.80362 | 73.28 | 2 | 19 | 1 | 4 | 0.755426 |
5wyz | 2.3 | 2,017 | 7VF | A | 901 | kd | = | 21 | nM | -7.677781 | MOAD | Kd=21.0nM | Q9NR97,Q9NR97 | Toll-like receptor 8,Toll-like receptor 8 | Cc1cc(-c2ccnc3cc(O)ccc23)ccc1O | 251.285 | 3.62142 | 53.35 | 1 | 19 | 2 | 3 | 0.694122 |
5wyz | 2.3 | 2,017 | 7VF | B | 901 | kd | = | 21 | nM | -7.677781 | MOAD | Kd=21.0nM | Q9NR97,Q9NR97 | Toll-like receptor 8,Toll-like receptor 8 | Cc1cc(-c2ccnc3cc(O)ccc23)ccc1O | 251.285 | 3.62142 | 53.35 | 1 | 19 | 2 | 3 | 0.694122 |
5wzs | 2.3 | 2,018 | 7W9 | A | 201 | ic50 | = | 0.28 | uM | -6.552842 | MOAD | ic50=0.28uM | Q9NZK7 | Group IIE secretory phospholipase A2 | Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc2ccccc12 | 415.425 | 1.94792 | 114.45 | 7 | 31 | 1 | 6 | 0.365978 |
5wzt | 2.4 | 2,018 | 7W6 | A | 204 | ic50 | = | 0.22 | uM | -6.657577 | MOAD | ic50=0.22uM | Q9NZK7 | Group IIE secretory phospholipase A2 | Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(Br)c1 | 444.261 | 1.55722 | 114.45 | 7 | 28 | 1 | 6 | 0.438943 |
5wzu | 2.2 | 2,018 | 7W3 | A | 202 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q9NZK7 | Group IIE secretory phospholipase A2 | Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1C(F)(F)F | 433.362 | 1.81352 | 114.45 | 7 | 31 | 1 | 6 | 0.450953 |
5wzv | 2.2 | 2,018 | 7W0 | A | 202 | ic50 | = | 0.21 | uM | -6.677781 | MOAD | ic50=0.21uM | Q9NZK7 | Group IIE secretory phospholipase A2 | Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1 | 441.463 | 2.46172 | 114.45 | 8 | 33 | 1 | 6 | 0.333228 |
5wzw | 1.95 | 2,018 | U8D | A | 209 | ic50 | = | 1.23 | uM | -5.910095 | MOAD | ic50=1.23uM | Q9NZK7 | Group IIE secretory phospholipase A2 | CCc1c(CC(N)=O)c2cc(OCCCP(=O)([O-])[O-])ccc2n1Cc1ccccc1 | 428.425 | 1.9624 | 120.44 | 10 | 30 | 1 | 6 | 0.390933 |
5x0r | 2.665 | 2,017 | 4WH | A | 501 | ic50 | = | 340 | nM | -6.468521 | BindingDB | IC50=340nM,EC50=880nM | O75469,Q15788 | Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 | COc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1C | 429.542 | 4.03164 | 83.31 | 5 | 30 | 0 | 7 | 0.608864 |
5x0r | 2.665 | 2,017 | 4WH | B | 501 | ic50 | = | 340 | nM | -6.468521 | BindingDB | IC50=340nM,EC50=880nM | O75469,Q15788 | Nuclear receptor subfamily 1 group I member 2,Nuclear receptor coactivator 1 | COc1cc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C)cc1C | 429.542 | 4.03164 | 83.31 | 5 | 30 | 0 | 7 | 0.608864 |
5x13 | 1.7 | 2,017 | HC4 | A | 201 | kd | = | 6.2 | uM | -5.207608 | MOAD | Kd=6.2uM | E0TW95 | Transcriptional regulator | O=C([O-])/C=C/c1ccc(O)cc1 | 163.152 | 0.1553 | 60.36 | 2 | 12 | 1 | 3 | 0.631328 |
5x26 | 2.951 | 2,018 | 7XO | A | 1101 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5nM | P00533 | Epidermal growth factor receptor | CC(C)n1c(Nc2ccccc2)nc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc21 | 443.579 | 3.2291 | 75.34 | 6 | 33 | 3 | 7 | 0.424903 |
5x27 | 2.952 | 2,018 | 7XR | A | 1101 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P00533 | Epidermal growth factor receptor | C[NH+]1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1 | 469.617 | 3.7633 | 75.34 | 6 | 35 | 3 | 7 | 0.399293 |
5x2c | 2.05 | 2,018 | 7XR | A | 1104 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P00533,P00533 | Epidermal growth factor receptor,Epidermal growth factor receptor | C[NH+]1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1 | 469.617 | 3.7633 | 75.34 | 6 | 35 | 3 | 7 | 0.399293 |
5x2c | 2.05 | 2,018 | 7XR | B | 1108 | ic50 | = | 1 | nM | -9 | BindingDB | IC50=1nM | P00533 | Epidermal growth factor receptor | C[NH+]1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1 | 469.617 | 3.7633 | 75.34 | 6 | 35 | 3 | 7 | 0.399293 |
5x2k | 3.201 | 2,018 | 0UN | A | 1101 | kd | = | 1.2 | nM | -8.920819 | BindingDB | IC50=<1nM,Kd=1.2nM,EC50=68nM | P00533 | Epidermal growth factor receptor | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)ncc2Cl)c1 | 495.991 | 3.1337 | 93.05 | 8 | 35 | 3 | 7 | 0.413312 |
5x4m | 1.65 | 2,017 | 7ZF | A | 801 | kd | = | 1,200 | uM | -2.920819 | MOAD | Kd=1200.0uM | P41182 | B-cell lymphoma 6 protein | Nc1ncnc(Nc2ccccc2)n1 | 187.206 | 1.1974 | 76.72 | 2 | 14 | 2 | 5 | 0.738193 |
5x4n | 1.94 | 2,017 | 7ZL | A | 801 | kd | = | 68 | uM | -4.167491 | MOAD | Kd=68.0uM | P41182 | B-cell lymphoma 6 protein | Nc1ncc(Cl)c(Nc2ccccc2)n1 | 220.663 | 2.4558 | 63.83 | 2 | 15 | 2 | 4 | 0.816209 |
5x4o | 2.05 | 2,017 | YAM | A | 801 | kd | = | 88 | uM | -4.055517 | MOAD | Kd=88.0uM | P41182 | B-cell lymphoma 6 protein | 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 |
5x4p | 2.06 | 2,017 | 7ZO | A | 801 | kd | = | 9.3 | uM | -5.031517 | MOAD | Kd=9.3uM | P41182 | B-cell lymphoma 6 protein | O=C1Cc2cc(Nc3ncncc3Cl)ccc2N1 | 260.684 | 2.3682 | 66.91 | 2 | 18 | 2 | 4 | 0.869941 |
5x4q | 2.0 | 2,017 | 7Z6 | A | 801 | kd | = | 0.078 | uM | -7.107905 | MOAD | Kd=0.078uM | P41182 | B-cell lymphoma 6 protein | O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1 | 366.812 | 3.3753 | 91.83 | 5 | 26 | 3 | 6 | 0.640827 |
5x5d | 2.0 | 2,017 | UMP | A | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x5d | 2.0 | 2,017 | UMP | B | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x5d | 2.0 | 2,017 | UMP | C | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x5d | 2.0 | 2,017 | UMP | D | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x5d | 2.0 | 2,017 | UMP | E | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x5d | 2.0 | 2,017 | UMP | F | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x5m | 1.211 | 2,017 | 7YU | A | 302 | ic50 | = | 4 | pM | -11.39794 | MOAD | ic50=4.0pM | Q929T5 | Lin2189 protein | COc1cc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(=O)N4CCc6c4c(O)c(OC)c4[nH]c(C(=O)SC)cc64)cc35)cc2cc1O | 679.711 | 4.6057 | 181.05 | 5 | 49 | 5 | 9 | 0.177334 |
5x5m | 1.211 | 2,017 | 7YU | B | 302 | ic50 | = | 4 | pM | -11.39794 | MOAD | ic50=4.0pM | Q929T5 | Lin2189 protein | COc1cc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C(=O)N4CCc6c4c(O)c(OC)c4[nH]c(C(=O)SC)cc64)cc35)cc2cc1O | 679.711 | 4.6057 | 181.05 | 5 | 49 | 5 | 9 | 0.177334 |
5x5o | 1.868 | 2,017 | 7Z0 | A | 401 | ic50 | = | 5 | nM | -8.30103 | MOAD | ic50=5.0nM | Q9NYL2 | Mitogen-activated protein kinase kinase kinase MLT | COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Br)c4)c3F)cc12 | 519.327 | 4.2078 | 96.97 | 4 | 32 | 2 | 5 | 0.394221 |
5x5q | 2.79 | 2,017 | D16 | A | 402 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
5x5q | 2.79 | 2,017 | D16 | B | 402 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
5x5q | 2.79 | 2,017 | D16 | C | 402 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
5x5q | 2.79 | 2,017 | D16 | D | 402 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
5x5q | 2.79 | 2,017 | D16 | E | 402 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
5x5q | 2.79 | 2,017 | D16 | F | 402 | ic50 | = | 29,000 | nM | -4.537602 | BindingDB | IC50=29000nM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)ccc2[nH]1 | 456.48 | -0.69218 | 158.35 | 9 | 32 | 2 | 9 | 0.427987 |
5x66 | 1.99 | 2,017 | UMP | A | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x66 | 1.99 | 2,017 | UMP | B | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818,P04818 | Thymidylate synthase,Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x66 | 1.99 | 2,017 | UMP | C | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x66 | 1.99 | 2,017 | UMP | D | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x66 | 1.99 | 2,017 | UMP | E | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x66 | 1.99 | 2,017 | UMP | F | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x67 | 2.13 | 2,017 | UMP | A | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x67 | 2.13 | 2,017 | UMP | B | 401 | kd | = | 1.19 | uM | -5.924453 | MOAD | Kd=1.19uM | P04818,P04818 | Thymidylate synthase,Thymidylate synthase | O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1 | 306.167 | -2.9697 | 156.74 | 4 | 20 | 2 | 9 | 0.558115 |
5x72 | 1.95 | 2,017 | P69 | A | 202 | kd | = | 467 | nM | -6.330683 | MOAD | Kd=467.0nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | O=C1c2ccccc2N[C@H](c2ccccc2F)N1c1ccccc1 | 318.351 | 4.5968 | 32.34 | 2 | 24 | 1 | 2 | 0.748908 |
5x72 | 1.95 | 2,017 | P59 | A | 201 | kd | = | 467 | nM | -6.330683 | MOAD | Kd=467.0nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | O=C1c2ccccc2N[C@@H](c2ccccc2F)N1c1ccccc1 | 318.351 | 4.5968 | 32.34 | 2 | 24 | 1 | 2 | 0.748908 |
5x73 | 2.5 | 2,017 | P59 | A | 201 | kd | = | 184 | nM | -6.735182 | MOAD | Kd=184.0nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | O=C1c2ccccc2N[C@@H](c2ccccc2F)N1c1ccccc1 | 318.351 | 4.5968 | 32.34 | 2 | 24 | 1 | 2 | 0.748908 |
5x73 | 2.5 | 2,017 | P59 | A | 202 | kd | = | 184 | nM | -6.735182 | MOAD | Kd=184.0nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | O=C1c2ccccc2N[C@@H](c2ccccc2F)N1c1ccccc1 | 318.351 | 4.5968 | 32.34 | 2 | 24 | 1 | 2 | 0.748908 |
5x74 | 2.25 | 2,017 | JAY | A | 201 | kd | = | 2.3 | nM | -8.638272 | MOAD | Kd=2.3nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | O=C1c2ccccc2N[C@@H](c2ccccc2F)N1CC[N@H+]1CC[C@@H](N2C(=O)c3ccccc3N[C@H]2c2ccccc2F)CC1 | 594.686 | 4.8453 | 69.12 | 6 | 44 | 3 | 4 | 0.298915 |
5x7z | 2.2 | 2,017 | BHA | A | 201 | kd | = | 0.000183 | M | -3.737987 | MOAD | Ka=5470.0M^-1 | P9WME9 | Uncharacterized HTH-type transcriptional regulator Rv2887 | Nc1ccc(C(=O)[O-])c(O)c1 | 152.129 | -0.6621 | 86.38 | 1 | 11 | 2 | 4 | 0.522698 |
5x80 | 2.4 | 2,017 | SAL | A | 201 | kd | = | 0.000041 | M | -4.389166 | MOAD | Ka=24500.0M^-1 | P9WME9,P9WME9 | Uncharacterized HTH-type transcriptional regulator Rv2887,Uncharacterized HTH-type transcriptional regulator Rv2887 | O=C([O-])c1ccccc1O | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
5x80 | 2.4 | 2,017 | SAL | B | 203 | kd | = | 0.000041 | M | -4.389166 | MOAD | Ka=24500.0M^-1 | P9WME9,P9WME9 | Uncharacterized HTH-type transcriptional regulator Rv2887,Uncharacterized HTH-type transcriptional regulator Rv2887 | O=C([O-])c1ccccc1O | 137.114 | -0.2443 | 60.36 | 1 | 10 | 1 | 3 | 0.580454 |
5x8i | 1.902 | 2,017 | SQZ | A | 501 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P49759 | Dual specificity protein kinase CLK1 | C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21 | 409.424 | 5.5361 | 69.63 | 3 | 31 | 0 | 6 | 0.384016 |
5x8i | 1.902 | 2,017 | SQZ | B | 501 | ic50 | = | 2 | nM | -8.69897 | MOAD | ic50=2.0nM | P49759 | Dual specificity protein kinase CLK1 | C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21 | 409.424 | 5.5361 | 69.63 | 3 | 31 | 0 | 6 | 0.384016 |
5x93 | 2.2 | 2,017 | K87 | A | 1201 | ic50 | = | 150 | nM | -6.823909 | MOAD | ic50=150.0nM | null | null | COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCC(=O)Nc1c(C)cccc1C | 682.803 | 6.85724 | 154.52 | 12 | 49 | 2 | 10 | 0.142661 |
5x9o | 1.58 | 2,017 | 80R | A | 801 | kd | = | 5 | uM | -5.30103 | MOAD | Kd=5.0uM | P41182 | B-cell lymphoma 6 protein | O=c1[nH]c2ccc(Nc3ccc([N+](=O)[O-])cc3Cl)cc2[nH]1 | 304.693 | 3.1614 | 103.82 | 3 | 21 | 3 | 4 | 0.510386 |
5x9p | 1.86 | 2,017 | 80L | A | 801 | ic50 | = | 0.13 | uM | -6.886057 | MOAD | ic50=0.13uM | P41182 | B-cell lymphoma 6 protein | O=C([O-])CCNc1cc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1[N+](=O)[O-] | 390.763 | 1.7133 | 155.98 | 7 | 27 | 4 | 7 | 0.353044 |
5xff | 2.7 | 2,018 | 6LF | A | 801 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6.0nM | P22455 | Fibroblast growth factor receptor 4 | C[C@@H](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl | 444.322 | 4.7639 | 88.85 | 7 | 30 | 2 | 6 | 0.429058 |
5xfj | 3.25 | 2,018 | 6LF | A | 801 | ic50 | = | 6 | nM | -8.221849 | BindingDB | IC50=6.0nM | P22455 | Fibroblast growth factor receptor 4 | C[C@@H](Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl | 444.322 | 4.7639 | 88.85 | 7 | 30 | 2 | 6 | 0.429058 |
5xfv | 1.79 | 2,018 | FMN | A | 401 | kd | = | 0 | uM | -13.920819 | MOAD | Kd=1.2e-08uM | Q57U83 | Dihydroorotate dehydrogenase (fumarate) | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
5xfv | 1.79 | 2,018 | FMN | B | 401 | kd | = | 0 | uM | -13.920819 | MOAD | Kd=1.2e-08uM | Q57U83,Q57U83 | Dihydroorotate dehydrogenase (fumarate),Dihydroorotate dehydrogenase (fumarate) | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
5xfv | 1.79 | 2,018 | FMN | C | 401 | kd | = | 0 | uM | -13.920819 | MOAD | Kd=1.2e-08uM | Q57U83,Q57U83 | Dihydroorotate dehydrogenase (fumarate),Dihydroorotate dehydrogenase (fumarate) | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
5xfv | 1.79 | 2,018 | FMN | D | 401 | kd | = | 0 | uM | -13.920819 | MOAD | Kd=1.2e-08uM | Q57U83 | Dihydroorotate dehydrogenase (fumarate) | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C | 454.332 | -2.87056 | 213.75 | 7 | 31 | 4 | 12 | 0.210194 |
5xg5 | 1.54 | 2,017 | A2G | A | 201 | kd | = | 0.33 | mM | -3.481486 | MOAD | Kd=0.33mM | null | null | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5xg5 | 1.54 | 2,017 | A2G | A | 203 | kd | = | 0.33 | mM | -3.481486 | MOAD | Kd=0.33mM | null | null | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5xg5 | 1.54 | 2,017 | A2G | A | 202 | kd | = | 0.33 | mM | -3.481486 | MOAD | Kd=0.33mM | null | null | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O | 221.209 | -3.0776 | 119.25 | 2 | 15 | 5 | 6 | 0.337239 |
5xi2 | 1.909 | 2,018 | 8F9 | A | 201 | ic50 | = | 52 | nM | -7.283997 | BindingDB | IC50=52nM | O60885 | Bromodomain-containing protein 4 | Cc1ccc([C@H](C)Nc2ccc3c(c2)N(C2CC2)[C@H](C)C(=O)N3C)cc1 | 349.478 | 4.50182 | 35.58 | 4 | 26 | 1 | 3 | 0.882512 |
5xi3 | 1.674 | 2,018 | 8F6 | A | 201 | ic50 | = | 340 | nM | -6.468521 | BindingDB | IC50=340nM | O60885 | Bromodomain-containing protein 4 | C[C@@H]1C(=O)N(C)c2ccc(N[C@H](C)c3ccccc3)cc2N1C1CC1 | 335.451 | 4.1934 | 35.58 | 4 | 25 | 1 | 3 | 0.9097 |
5xi4 | 1.486 | 2,018 | 8F0 | A | 201 | ic50 | = | 170 | nM | -6.769551 | BindingDB | IC50=170nM | O60885 | Bromodomain-containing protein 4 | Cc1ccc([C@H](C)Nc2ccc3c(c2)N(C2CC2)[C@@H](C)C(=O)N3C)cc1 | 349.478 | 4.50182 | 35.58 | 4 | 26 | 1 | 3 | 0.882512 |
5xig | 2.41 | 2,018 | 87F | A | 1004 | ic50 | = | 350 | nM | -6.455932 | MOAD | ic50=350.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2ccccc2c1=O | 286.355 | 0.4716 | 68.57 | 4 | 21 | 1 | 4 | 0.888176 |
5xig | 2.41 | 2,018 | 87F | B | 1004 | ic50 | = | 350 | nM | -6.455932 | MOAD | ic50=350.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2ccccc2c1=O | 286.355 | 0.4716 | 68.57 | 4 | 21 | 1 | 4 | 0.888176 |
5xig | 2.41 | 2,018 | 87F | C | 1004 | ic50 | = | 350 | nM | -6.455932 | MOAD | ic50=350.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2ccccc2c1=O | 286.355 | 0.4716 | 68.57 | 4 | 21 | 1 | 4 | 0.888176 |
5xig | 2.41 | 2,018 | 87F | D | 1004 | ic50 | = | 350 | nM | -6.455932 | MOAD | ic50=350.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2ccccc2c1=O | 286.355 | 0.4716 | 68.57 | 4 | 21 | 1 | 4 | 0.888176 |
5xih | 2.2 | 2,018 | 86U | A | 1004 | ic50 | = | 68 | nM | -7.167491 | MOAD | ic50=68.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2cc(F)c(F)cc2c1=O | 322.335 | 0.7498 | 68.57 | 4 | 23 | 1 | 4 | 0.903055 |
5xih | 2.2 | 2,018 | 86U | B | 1004 | ic50 | = | 68 | nM | -7.167491 | MOAD | ic50=68.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2cc(F)c(F)cc2c1=O | 322.335 | 0.7498 | 68.57 | 4 | 23 | 1 | 4 | 0.903055 |
5xih | 2.2 | 2,018 | 86U | C | 1004 | ic50 | = | 68 | nM | -7.167491 | MOAD | ic50=68.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2cc(F)c(F)cc2c1=O | 322.335 | 0.7498 | 68.57 | 4 | 23 | 1 | 4 | 0.903055 |
5xih | 2.2 | 2,018 | 86U | D | 1004 | ic50 | = | 68 | nM | -7.167491 | MOAD | ic50=68.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2cc(F)c(F)cc2c1=O | 322.335 | 0.7498 | 68.57 | 4 | 23 | 1 | 4 | 0.903055 |
5xii | 2.17 | 2,018 | 86X | A | 1004 | ic50 | = | 72 | nM | -7.142668 | MOAD | ic50=72.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2cc(F)c(Cl)cc2c1=O | 338.79 | 1.2641 | 68.57 | 4 | 23 | 1 | 4 | 0.912312 |
5xii | 2.17 | 2,018 | 86X | B | 1004 | ic50 | = | 72 | nM | -7.142668 | MOAD | ic50=72.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2cc(F)c(Cl)cc2c1=O | 338.79 | 1.2641 | 68.57 | 4 | 23 | 1 | 4 | 0.912312 |
5xii | 2.17 | 2,018 | 86X | C | 1004 | ic50 | = | 72 | nM | -7.142668 | MOAD | ic50=72.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2cc(F)c(Cl)cc2c1=O | 338.79 | 1.2641 | 68.57 | 4 | 23 | 1 | 4 | 0.912312 |
5xii | 2.17 | 2,018 | 86X | D | 1004 | ic50 | = | 72 | nM | -7.142668 | MOAD | ic50=72.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=C1CCC[NH2+][C@@H]1CCCn1cnc2cc(F)c(Cl)cc2c1=O | 338.79 | 1.2641 | 68.57 | 4 | 23 | 1 | 4 | 0.912312 |
5xij | 2.5 | 2,018 | 873 | A | 1004 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1[NH2+]CCC[C@H]1O | 304.37 | -0.7658 | 91.96 | 4 | 22 | 3 | 5 | 0.691832 |
5xij | 2.5 | 2,018 | 873 | B | 1004 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1[NH2+]CCC[C@H]1O | 304.37 | -0.7658 | 91.96 | 4 | 22 | 3 | 5 | 0.691832 |
5xij | 2.5 | 2,018 | 873 | C | 1004 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1[NH2+]CCC[C@H]1O | 304.37 | -0.7658 | 91.96 | 4 | 22 | 3 | 5 | 0.691832 |
5xij | 2.5 | 2,018 | 873 | D | 1004 | ic50 | = | 67 | nM | -7.173925 | MOAD | ic50=67.0nM | S8G8I1,S8G8I1 | Prolyl-tRNA synthetase (ProRS),Prolyl-tRNA synthetase (ProRS) | O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1[NH2+]CCC[C@H]1O | 304.37 | -0.7658 | 91.96 | 4 | 22 | 3 | 5 | 0.691832 |
5xiw | 2.9 | 2,018 | LOC | B | 504 | kd | = | 3,700 | nM | -5.431798 | BindingDB | IC50=1400nM,Kd=3700nM,Ki=5750nM | Q2XVP4,P02554 | Tubulin alpha-1B chain,Tubulin beta chain | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 399.443 | 2.8716 | 83.09 | 5 | 29 | 1 | 6 | 0.832522 |
5xiw | 2.9 | 2,018 | LOC | D | 503 | kd | = | 3,700 | nM | -5.431798 | BindingDB | IC50=1400nM,Kd=3700nM,Ki=5750nM | Q2XVP4,P02554 | Tubulin alpha-1B chain,Tubulin beta chain | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | 399.443 | 2.8716 | 83.09 | 5 | 29 | 1 | 6 | 0.832522 |
5xjd | 2.22 | 2,018 | 87L | B | 501 | kd | ~ | 300 | uM | -3.522879 | MOAD | Kd~300.0uM | Q62296,Q62296 | Transcriptional enhancer factor TEF-3,Transcriptional enhancer factor TEF-3 | O=C([O-])[C@H](c1ccccc1)n1cccc1 | 200.217 | 0.8274 | 45.06 | 3 | 15 | 0 | 3 | 0.736151 |
5xkm | 2.16 | 2,017 | 87R | A | 2004 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 | 378.354 | 3.81742 | 68.52 | 5 | 27 | 1 | 5 | 0.732968 |
5xkm | 2.16 | 2,017 | 87R | B | 2003 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 | 378.354 | 3.81742 | 68.52 | 5 | 27 | 1 | 5 | 0.732968 |
5xkm | 2.16 | 2,017 | 87R | C | 2003 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 | 378.354 | 3.81742 | 68.52 | 5 | 27 | 1 | 5 | 0.732968 |
5xkm | 2.16 | 2,017 | 87R | D | 2004 | ic50 | = | 24 | nM | -7.619789 | MOAD | ic50=24.0nM | O00408,O00408 | cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase | CC[C@@H](NC(=O)c1cnn2cc(C)cnc12)c1ccc(OC(F)(F)F)cc1 | 378.354 | 3.81742 | 68.52 | 5 | 27 | 1 | 5 | 0.732968 |
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