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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4jpe | 1.8 | 2,013 | 1M7 | A | 502 | ic50 | = | 48 | nM | -7.318759 | MOAD | ic50=48.0nM | P56817 | Beta-secretase 1 | CN1C(=O)[C@]2(CC(C)(C)Cc3ccc(-c4cncnc4)cc32)[NH+]=C1N | 336.419 | 0.1786 | 86.08 | 1 | 25 | 2 | 4 | 0.777741 |
4jps | 2.2 | 2,014 | 1LT | A | 1102 | ic50 | = | 5 | nM | -8.30103 | BindingDB | IC50=5.0nM | P42336 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1 | 441.479 | 3.83502 | 101.21 | 4 | 30 | 2 | 5 | 0.752828 |
4jq1 | 1.6 | 2,014 | NPS | A | 401 | ic50 | = | 1,260 | nM | -5.899629 | BindingDB | IC50=1260nM | P52895 | Aldo-keto reductase family 1 member C2 | COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1 | 229.255 | 1.7018 | 49.36 | 3 | 17 | 0 | 3 | 0.804489 |
4jq1 | 1.6 | 2,014 | NPS | B | 401 | ic50 | = | 1,260 | nM | -5.899629 | BindingDB | IC50=1260nM | P52895 | Aldo-keto reductase family 1 member C2 | COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1 | 229.255 | 1.7018 | 49.36 | 3 | 17 | 0 | 3 | 0.804489 |
4jq4 | 1.52 | 2,014 | IMN | A | 401 | ki | >= | 100,000 | nM | -4 | BindingDB | IC50=75000nM,Ki=>100000nM | P52895 | Aldo-keto reductase family 1 member C2 | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
4jq4 | 1.52 | 2,014 | IMN | B | 401 | ki | >= | 100,000 | nM | -4 | BindingDB | IC50=75000nM,Ki=>100000nM | P52895 | Aldo-keto reductase family 1 member C2 | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 356.785 | 2.59262 | 71.36 | 4 | 25 | 0 | 5 | 0.72001 |
4jq7 | 2.73 | 2,013 | KJQ | A | 1001 | ic50 | = | 223 | nM | -6.651695 | BindingDB | IC50=223nM | P00533 | Epidermal growth factor receptor | OC[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1 | 407.473 | 5.7023 | 71.18 | 6 | 31 | 2 | 5 | 0.377629 |
4jq8 | 2.83 | 2,013 | KJ8 | A | 1001 | ic50 | = | 8 | nM | -8.09691 | BindingDB | IC50=8.0nM | P00533 | Epidermal growth factor receptor | C[NH+](C)CCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1 | 522.629 | 4.1754 | 104.72 | 10 | 39 | 4 | 6 | 0.219464 |
4jqa | 1.45 | 2,014 | ID8 | A | 401 | ki | = | 220 | nM | -6.657577 | BindingDB | Ki=220nM,IC50=6970nM | P52895 | Aldo-keto reductase family 1 member C2 | Cc1cccc(Nc2ccccc2C(=O)[O-])c1C | 240.282 | 2.41054 | 52.16 | 3 | 18 | 1 | 3 | 0.895905 |
4jqa | 1.45 | 2,014 | ID8 | B | 401 | ki | = | 220 | nM | -6.657577 | BindingDB | Ki=220nM,IC50=6970nM | P52895 | Aldo-keto reductase family 1 member C2 | Cc1cccc(Nc2ccccc2C(=O)[O-])c1C | 240.282 | 2.41054 | 52.16 | 3 | 18 | 1 | 3 | 0.895905 |
4jql | 1.72 | 2,013 | VJ6 | A | 301 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | P07900 | Heat shock protein HSP 90-alpha | COc1cc2cc(c1)NC(=O)/C(C)=C/CC[C@H](OC(N)=O)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](OC)[C@@H](OC)COC2 | 563.648 | 3.4306 | 170.66 | 5 | 40 | 3 | 9 | 0.454045 |
4jr3 | 2.7 | 2,013 | KJR | A | 1001 | ic50 | = | 218 | nM | -6.661544 | BindingDB | IC50=218nM | P00533 | Epidermal growth factor receptor | CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1 | 464.525 | 5.6607 | 100.28 | 7 | 35 | 3 | 6 | 0.287335 |
4jr5 | 1.906 | 2,013 | 1LS | A | 601 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1 | 390.534 | 2.7428 | 74.33 | 5 | 26 | 2 | 4 | 0.764991 |
4jr5 | 1.906 | 2,013 | 1LS | B | 601 | ic50 | = | 0.007 | uM | -8.154902 | MOAD | ic50=0.007uM | P43490,P43490 | Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase | O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1 | 390.534 | 2.7428 | 74.33 | 5 | 26 | 2 | 4 | 0.764991 |
4jrg | 1.9 | 2,013 | I09 | A | 201 | ic50 | = | 196 | nM | -6.707744 | MOAD | ic50=196.0nM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1 | 519.493 | 3.14848 | 109.96 | 8 | 35 | 4 | 4 | 0.429681 |
4jrg | 1.9 | 2,013 | I09 | B | 201 | ic50 | = | 196 | nM | -6.707744 | MOAD | ic50=196.0nM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1 | 519.493 | 3.14848 | 109.96 | 8 | 35 | 4 | 4 | 0.429681 |
4jrv | 2.8 | 2,013 | KJV | A | 1001 | ic50 | = | 29 | nM | -7.537602 | BindingDB | IC50=29nM | P00533 | Epidermal growth factor receptor | C[NH+](C)CCCC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1 | 536.656 | 4.5655 | 104.72 | 11 | 40 | 4 | 6 | 0.197259 |
4jsa | 1.5 | 2,013 | FB2 | A | 303 | ki | = | 11 | uM | -4.958607 | MOAD | Ki=11.0uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccccc1 | 157.194 | 0.334 | 60.16 | 1 | 10 | 1 | 2 | 0.638364 |
4jsa | 1.5 | 2,013 | FB2 | A | 304 | ki | = | 11 | uM | -4.958607 | MOAD | Ki=11.0uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccccc1 | 157.194 | 0.334 | 60.16 | 1 | 10 | 1 | 2 | 0.638364 |
4jsc | 2.5 | 2,013 | 1OY | A | 201 | ic50 | = | 74 | nM | -7.130768 | MOAD | ic50=74.0nM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F | 555.473 | 3.42668 | 109.96 | 8 | 37 | 4 | 4 | 0.400345 |
4jsc | 2.5 | 2,013 | 1OY | B | 201 | ic50 | = | 74 | nM | -7.130768 | MOAD | ic50=74.0nM | P56273 | E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F | 555.473 | 3.42668 | 109.96 | 8 | 37 | 4 | 4 | 0.400345 |
4jse | 1.97 | 2,013 | QJ2 | A | 805 | ki | = | 48 | nM | -7.318759 | MOAD | Ki=48.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1 | 284.407 | 3.21334 | 77.82 | 6 | 21 | 2 | 4 | 0.798372 |
4jse | 1.97 | 2,013 | QJ2 | A | 803 | ki | = | 48 | nM | -7.318759 | MOAD | Ki=48.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1 | 284.407 | 3.21334 | 77.82 | 6 | 21 | 2 | 4 | 0.798372 |
4jse | 1.97 | 2,013 | QJ2 | B | 803 | ki | = | 48 | nM | -7.318759 | MOAD | Ki=48.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1 | 284.407 | 3.21334 | 77.82 | 6 | 21 | 2 | 4 | 0.798372 |
4jse | 1.97 | 2,013 | QJ2 | B | 805 | ki | = | 48 | nM | -7.318759 | MOAD | Ki=48.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1 | 284.407 | 3.21334 | 77.82 | 6 | 21 | 2 | 4 | 0.798372 |
4jsf | 2.05 | 2,013 | QJ4 | A | 803 | ki | = | 86 | nM | -7.065502 | MOAD | Ki=86.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1 | 312.461 | 3.99354 | 77.82 | 8 | 23 | 2 | 4 | 0.722333 |
4jsf | 2.05 | 2,013 | QJ4 | B | 803 | ki | = | 86 | nM | -7.065502 | MOAD | Ki=86.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1 | 312.461 | 3.99354 | 77.82 | 8 | 23 | 2 | 4 | 0.722333 |
4jsg | 1.94 | 2,013 | Q10 | A | 804 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(COc2cccc(OCCC[NH3+])c2)c1 | 288.371 | 1.56202 | 85.01 | 7 | 21 | 2 | 4 | 0.757185 |
4jsg | 1.94 | 2,013 | Q10 | B | 803 | ki | = | 60 | nM | -7.221849 | MOAD | Ki=60.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(COc2cccc(OCCC[NH3+])c2)c1 | 288.371 | 1.56202 | 85.01 | 7 | 21 | 2 | 4 | 0.757185 |
4jsh | 2.35 | 2,013 | Q15 | A | 803 | ki | = | 117 | nM | -6.931814 | MOAD | Ki=117.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(COc2cccc(OCC3CC[NH2+]CC3)c2)c1 | 328.436 | 1.90342 | 73.98 | 6 | 24 | 2 | 4 | 0.849294 |
4jsh | 2.35 | 2,013 | Q15 | B | 804 | ki | = | 117 | nM | -6.931814 | MOAD | Ki=117.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(COc2cccc(OCC3CC[NH2+]CC3)c2)c1 | 328.436 | 1.90342 | 73.98 | 6 | 24 | 2 | 4 | 0.849294 |
4jsi | 2.09 | 2,013 | Q05 | A | 803 | ki | = | 40 | nM | -7.39794 | MOAD | Ki=40.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(COc2cccc(C[NH2+]CCc3cccc(F)c3)c2)c1 | 366.46 | 2.99642 | 64.75 | 8 | 27 | 2 | 3 | 0.602542 |
4jsi | 2.09 | 2,013 | Q05 | B | 803 | ki | = | 40 | nM | -7.39794 | MOAD | Ki=40.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(COc2cccc(C[NH2+]CCc3cccc(F)c3)c2)c1 | 366.46 | 2.99642 | 64.75 | 8 | 27 | 2 | 3 | 0.602542 |
4jsj | 1.92 | 2,013 | QJ7 | A | 804 | ki | = | 140 | nM | -6.853872 | MOAD | Ki=140.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(COc2cncc(C[NH2+]CCc3cccc(F)c3)c2)c1 | 367.448 | 2.39142 | 77.64 | 8 | 27 | 2 | 4 | 0.599491 |
4jsj | 1.92 | 2,013 | QJ7 | B | 803 | ki | = | 140 | nM | -6.853872 | MOAD | Ki=140.0nM | P29476,P29476 | Nitric oxide synthase, brain,Nitric oxide synthase, brain | Cc1cc(N)nc(COc2cncc(C[NH2+]CCc3cccc(F)c3)c2)c1 | 367.448 | 2.39142 | 77.64 | 8 | 27 | 2 | 4 | 0.599491 |
4jsk | 2.28 | 2,013 | QJ2 | A | 503 | ki | = | 979 | nM | -6.009217 | MOAD | Ki=979.0nM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1 | 284.407 | 3.21334 | 77.82 | 6 | 21 | 2 | 4 | 0.798372 |
4jsk | 2.28 | 2,013 | QJ2 | B | 503 | ki | = | 979 | nM | -6.009217 | MOAD | Ki=979.0nM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1 | 284.407 | 3.21334 | 77.82 | 6 | 21 | 2 | 4 | 0.798372 |
4jsl | 2.04 | 2,013 | QJ4 | A | 503 | ki | = | 2,154 | nM | -5.666754 | MOAD | Ki=2154.0nM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1 | 312.461 | 3.99354 | 77.82 | 8 | 23 | 2 | 4 | 0.722333 |
4jsl | 2.04 | 2,013 | QJ4 | B | 503 | ki | = | 2,154 | nM | -5.666754 | MOAD | Ki=2154.0nM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc(CCCCCCCc2cc(C)cc(N)n2)c1 | 312.461 | 3.99354 | 77.82 | 8 | 23 | 2 | 4 | 0.722333 |
4jsm | 2.25 | 2,013 | QJ7 | A | 503 | ki | = | 10,366 | nM | -4.984389 | MOAD | Ki=10366.0nM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc(COc2cncc(C[NH2+]CCc3cccc(F)c3)c2)c1 | 367.448 | 2.39142 | 77.64 | 8 | 27 | 2 | 4 | 0.599491 |
4jsm | 2.25 | 2,013 | QJ7 | B | 505 | ki | = | 10,366 | nM | -4.984389 | MOAD | Ki=10366.0nM | P29473,P29473 | Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial | Cc1cc(N)nc(COc2cncc(C[NH2+]CCc3cccc(F)c3)c2)c1 | 367.448 | 2.39142 | 77.64 | 8 | 27 | 2 | 4 | 0.599491 |
4jsr | 1.7 | 2,013 | 1NQ | A | 402 | ic50 | = | 0.004 | uM | -8.39794 | MOAD | ic50=0.004uM | Q9NTG7 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | CCNC(=O)c1ccc(C(=O)NCCC2CCN(c3ncnc4cc(C(N)=O)sc34)CC2)s1 | 486.623 | 2.6379 | 130.31 | 8 | 33 | 3 | 8 | 0.448709 |
4jss | 1.5 | 2,013 | BEW | A | 303 | ki | = | 500 | uM | -3.30103 | MOAD | Ki=500.0uM | P00918 | Carbonic anhydrase 2 | [O-][n+]1ccccc1[S-] | 126.16 | 0.2258 | 26.94 | 0 | 8 | 0 | 2 | 0.282396 |
4jsx | 3.5 | 2,013 | 17G | A | 2601 | ic50 | = | 0.25 | nM | -9.60206 | BindingDB | IC50=0.250000nM | P42345 | Serine/threonine-protein kinase mTOR | Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1 | 432.405 | 5.2019 | 73.8 | 2 | 32 | 1 | 5 | 0.389214 |
4jsx | 3.5 | 2,013 | 17G | B | 2601 | ic50 | = | 0.25 | nM | -9.60206 | BindingDB | IC50=0.250000nM | P42345 | Serine/threonine-protein kinase mTOR | Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1 | 432.405 | 5.2019 | 73.8 | 2 | 32 | 1 | 5 | 0.389214 |
4jsz | 1.9 | 2,013 | FB2 | A | 303 | ki | = | 5,000 | uM | -2.30103 | MOAD | Ki=5000.0uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccccc1 | 157.194 | 0.334 | 60.16 | 1 | 10 | 1 | 2 | 0.638364 |
4jsz | 1.9 | 2,013 | FB2 | A | 302 | ki | = | 5,000 | uM | -2.30103 | MOAD | Ki=5000.0uM | P00918 | Carbonic anhydrase 2 | NS(=O)(=O)c1ccccc1 | 157.194 | 0.334 | 60.16 | 1 | 10 | 1 | 2 | 0.638364 |
4jt5 | 3.45 | 2,013 | P2X | A | 2601 | kd | = | 3 | nM | -8.522879 | BindingDB | IC50=8nM,Kd=3nM | P42345 | Serine/threonine-protein kinase mTOR | CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21 | 308.345 | 2.8433 | 105.64 | 2 | 23 | 3 | 6 | 0.527771 |
4jt5 | 3.45 | 2,013 | P2X | B | 2601 | kd | = | 3 | nM | -8.522879 | BindingDB | IC50=8nM,Kd=3nM | P42345 | Serine/threonine-protein kinase mTOR | CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21 | 308.345 | 2.8433 | 105.64 | 2 | 23 | 3 | 6 | 0.527771 |
4jt6 | 3.6 | 2,013 | X6K | A | 2601 | kd | = | 12 | nM | -7.920819 | BindingDB | IC50=19nM,Kd=12nM,Ki=19nM | P42345 | mTOR | Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 | 348.362 | 2.9802 | 84.51 | 2 | 26 | 1 | 7 | 0.595934 |
4jt6 | 3.6 | 2,013 | X6K | B | 2601 | kd | = | 12 | nM | -7.920819 | BindingDB | IC50=19nM,Kd=12nM,Ki=19nM | P42345 | mTOR | Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1 | 348.362 | 2.9802 | 84.51 | 2 | 26 | 1 | 7 | 0.595934 |
4jt8 | 2.26 | 2,013 | 1NR | A | 402 | ic50 | = | 0.033 | uM | -7.481486 | MOAD | ic50=0.033uM | Q9NTG7 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1 | 389.525 | 2.559 | 101.21 | 5 | 27 | 2 | 6 | 0.818292 |
4jt9 | 2.24 | 2,013 | 1NS | A | 402 | ic50 | = | 0.0072 | uM | -8.142668 | MOAD | ic50=0.0072uM | Q9NTG7 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | CS(=O)(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1 | 383.499 | 0.9459 | 118.28 | 6 | 25 | 2 | 7 | 0.766477 |
4jtq | 1.6 | 2,014 | FLP | A | 401 | ic50 | = | 32,500 | nM | -4.488117 | BindingDB | IC50=32500nM | P52895 | Aldo-keto reductase family 1 member C2 | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 | 243.257 | 2.3461 | 40.13 | 3 | 18 | 0 | 2 | 0.829741 |
4jtq | 1.6 | 2,014 | FLP | B | 401 | ic50 | = | 32,500 | nM | -4.488117 | BindingDB | IC50=32500nM | P52895 | Aldo-keto reductase family 1 member C2 | C[C@H](C(=O)[O-])c1ccc(-c2ccccc2)c(F)c1 | 243.257 | 2.3461 | 40.13 | 3 | 18 | 0 | 2 | 0.829741 |
4jtr | 1.3 | 2,014 | IBP | A | 401 | ic50 | = | 42,400 | nM | -4.372634 | BindingDB | IC50=42400nM | P52895 | Aldo-keto reductase family 1 member C2 | CC(C)Cc1ccc([C@H](C)C(=O)[O-])cc1 | 205.277 | 1.7385 | 40.13 | 4 | 15 | 0 | 2 | 0.750779 |
4ju3 | 2.0 | 2,013 | 1O1 | A | 601 | ic50 | = | 0.085 | uM | -7.070581 | MOAD | ic50=0.085uM | O92972 | Genome polyprotein | Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)[O-])cc3)cc2C(=O)[O-])cc1 | 425.418 | 1.31512 | 135.66 | 7 | 30 | 1 | 7 | 0.602754 |
4ju3 | 2.0 | 2,013 | 1O1 | B | 601 | ic50 | = | 0.085 | uM | -7.070581 | MOAD | ic50=0.085uM | O92972 | Genome polyprotein | Cc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(C(=O)[O-])cc3)cc2C(=O)[O-])cc1 | 425.418 | 1.31512 | 135.66 | 7 | 30 | 1 | 7 | 0.602754 |
4ju4 | 2.4 | 2,013 | 1O3 | A | 601 | ic50 | = | 0.34 | uM | -6.468521 | MOAD | ic50=0.34uM | O92972 | Genome polyprotein | O=C([O-])c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F | 465.276 | 3.5448 | 95.53 | 6 | 28 | 1 | 5 | 0.601126 |
4ju4 | 2.4 | 2,013 | 1O3 | B | 601 | ic50 | = | 0.34 | uM | -6.468521 | MOAD | ic50=0.34uM | O92972 | Genome polyprotein | O=C([O-])c1cc(Oc2ccccc2)ccc1NS(=O)(=O)c1ccc(Br)cc1F | 465.276 | 3.5448 | 95.53 | 6 | 28 | 1 | 5 | 0.601126 |
4ju6 | 2.2 | 2,013 | 1O6 | A | 601 | ic50 | = | 0.67 | uM | -6.173925 | MOAD | ic50=0.67uM | O92972 | Genome polyprotein | CC(C)N(c1ccc(Oc2ccccc2)cc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1 | 394.491 | 4.4101 | 69.67 | 6 | 29 | 0 | 4 | 0.727625 |
4ju7 | 2.2 | 2,013 | 1O6 | A | 601 | ic50 | = | 0.67 | uM | -6.173925 | MOAD | ic50=0.67uM | O92972 | Genome polyprotein | CC(C)N(c1ccc(Oc2ccccc2)cc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1 | 394.491 | 4.4101 | 69.67 | 6 | 29 | 0 | 4 | 0.727625 |
4jv6 | 1.87 | 2,013 | 18F | B | 201 | kd | = | 217 | nM | -6.66354 | MOAD | Kd=217.0nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 | 284.362 | 4.7516 | 17.82 | 3 | 22 | 0 | 2 | 0.530519 |
4jv6 | 1.87 | 2,013 | 18F | B | 202 | kd | = | 217 | nM | -6.66354 | MOAD | Kd=217.0nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 | 284.362 | 4.7516 | 17.82 | 3 | 22 | 0 | 2 | 0.530519 |
4jv7 | 2.2 | 2,013 | 1MN | A | 201 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 | 515.245 | 6.0939 | 29.54 | 4 | 29 | 0 | 2 | 0.42102 |
4jv9 | 2.5 | 2,013 | 1MO | A | 201 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CN1C(=O)[C@H](Cc2ccccc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 | 426.343 | 5.8757 | 29.54 | 4 | 29 | 0 | 2 | 0.521903 |
4jvb | 1.75 | 2,013 | 1M0 | B | 201 | kd | = | 39 | nM | -7.408935 | MOAD | Kd=39.0nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | C=CC[C@H](COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21 | 560.701 | 8.9645 | 44.87 | 10 | 43 | 0 | 5 | 0.156883 |
4jve | 2.3 | 2,013 | 1MQ | A | 201 | ic50 | = | 0.086 | uM | -7.065502 | MOAD | ic50=0.086uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | C/C=C/[C@H](C(=O)[O-])N1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 | 527.399 | 5.0796 | 69.67 | 7 | 36 | 0 | 4 | 0.402273 |
4jvf | 2.4 | 2,013 | 17X | B | 201 | kd | = | 10 | nM | -8 | MOAD | Kd=10.0nM | O43924 | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta | O=C(OC[C@H](C1CC[NH2+]CC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1 | 639.824 | 6.0756 | 81.79 | 9 | 48 | 1 | 7 | 0.19424 |
4jvg | 3.09 | 2,013 | B96 | A | 801 | kd | = | 2,700 | nM | -5.568636 | BindingDB | Kd=2700nM,IC50=83.4nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 | 528.677 | 4.56932 | 81.85 | 7 | 39 | 3 | 5 | 0.328329 |
4jvg | 3.09 | 2,013 | B96 | B | 801 | kd | = | 2,700 | nM | -5.568636 | BindingDB | Kd=2700nM,IC50=83.4nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 | 528.677 | 4.56932 | 81.85 | 7 | 39 | 3 | 5 | 0.328329 |
4jvg | 3.09 | 2,013 | B96 | C | 801 | kd | = | 2,700 | nM | -5.568636 | BindingDB | Kd=2700nM,IC50=83.4nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 | 528.677 | 4.56932 | 81.85 | 7 | 39 | 3 | 5 | 0.328329 |
4jvg | 3.09 | 2,013 | B96 | D | 801 | kd | = | 2,700 | nM | -5.568636 | BindingDB | Kd=2700nM,IC50=83.4nM | P15056,P15056 | Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc1 | 528.677 | 4.56932 | 81.85 | 7 | 39 | 3 | 5 | 0.328329 |
4jvj | 2.8 | 2,014 | 1MV | F | 401 | kd | = | 3,200 | nM | -5.49485 | BindingDB | IC50=390nM,Kd=3200nM | P14324 | Farnesyl pyrophosphate synthase | Cc1ccc(-c2cc3c(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])ncnc3s2)cc1 | 411.272 | 0.18962 | 164.19 | 5 | 26 | 1 | 10 | 0.576974 |
4jvm | 1.994 | 2,013 | XDI | A | 501 | ic50 | = | 33 | nM | -7.481486 | MOAD | ic50=33.0nM | P49888 | Estrogen sulfotransferase | CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 | 543.875 | 6.4737 | 40.46 | 2 | 21 | 2 | 2 | 0.455539 |
4jvm | 1.994 | 2,013 | XDI | B | 301 | ic50 | = | 33 | nM | -7.481486 | MOAD | ic50=33.0nM | P49888 | Estrogen sulfotransferase | CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 | 543.875 | 6.4737 | 40.46 | 2 | 21 | 2 | 2 | 0.455539 |
4jvq | 2.4 | 2,014 | 1ML | A | 3002 | ic50 | = | 0.63 | uM | -6.200659 | MOAD | ic50=0.63uM | O92972 | Genome polyprotein | COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)[C@H]4CC[C@H](C)CC4)C(C)C)c(C(=O)[O-])c3)cc2)cc1 | 543.64 | 5.671 | 108 | 9 | 40 | 1 | 6 | 0.372548 |
4jvq | 2.4 | 2,014 | 1ML | B | 602 | ic50 | = | 0.63 | uM | -6.200659 | MOAD | ic50=0.63uM | O92972 | Genome polyprotein | COc1ccc(C(=O)Nc2ccc(Oc3ccc(N(C(=O)[C@H]4CC[C@H](C)CC4)C(C)C)c(C(=O)[O-])c3)cc2)cc1 | 543.64 | 5.671 | 108 | 9 | 40 | 1 | 6 | 0.372548 |
4jvr | 1.7 | 2,013 | 1MT | A | 201 | ic50 | = | 9.4 | nM | -8.026872 | MOAD | ic50=9.4nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[NH3+])[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | 509.453 | 2.2147 | 102.45 | 5 | 34 | 4 | 2 | 0.496939 |
4jvr | 1.7 | 2,013 | 1MT | C | 201 | ic50 | = | 9.4 | nM | -8.026872 | MOAD | ic50=9.4nM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[NH3+])[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | 509.453 | 2.2147 | 102.45 | 5 | 34 | 4 | 2 | 0.496939 |
4jvr | 1.7 | 2,013 | 1MT | E | 201 | ic50 | = | 9.4 | nM | -8.026872 | MOAD | ic50=9.4nM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC(C)(C)C[C@@H]1[NH2+][C@@H](C(=O)NCC[NH3+])[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 | 509.453 | 2.2147 | 102.45 | 5 | 34 | 4 | 2 | 0.496939 |
4jwk | 1.87 | 2,013 | CTN | A | 201 | kd | = | 5.3 | nM | -8.275724 | MOAD | Kd=5.3nM | D0C9L6 | Peptidyl-tRNA hydrolase | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | 243.219 | -2.563 | 130.83 | 2 | 17 | 4 | 8 | 0.44893 |
4jwl | 1.95 | 2,013 | HRC | A | 301 | kd | = | 500,000 | nM | -3.30103 | BindingDB | Kd=500000nM,Ki=3720000nM | Q99418 | Cytohesin-2 | Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccccc1 | 277.345 | 2.80984 | 66.4 | 3 | 19 | 2 | 3 | 0.847743 |
4jwr | 2.35 | 2,013 | 1MY | A | 201 | ic50 | = | 0.61 | uM | -6.21467 | MOAD | ic50=0.61uM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@H](CC(=O)[O-])O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 451.326 | 2.9141 | 89.9 | 7 | 30 | 1 | 5 | 0.699505 |
4jwr | 2.35 | 2,013 | 1MY | B | 201 | ic50 | = | 0.61 | uM | -6.21467 | MOAD | ic50=0.61uM | Q00987,Q00987 | E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@H](CC(=O)[O-])O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 451.326 | 2.9141 | 89.9 | 7 | 30 | 1 | 5 | 0.699505 |
4jwr | 2.35 | 2,013 | 1MY | C | 201 | ic50 | = | 0.61 | uM | -6.21467 | MOAD | ic50=0.61uM | Q00987 | E3 ubiquitin-protein ligase Mdm2 | CC[C@@H](CO)N1C(=O)[C@H](CC(=O)[O-])O[C@@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | 451.326 | 2.9141 | 89.9 | 7 | 30 | 1 | 5 | 0.699505 |
4jx7 | 2.4 | 2,013 | 1N6 | A | 401 | ic50 | = | 123 | nM | -6.910095 | MOAD | ic50=123.0nM | P11309 | Serine/threonine-protein kinase pim-1 | [NH3+][C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)c3c(=O)[nH]ccc3n2)CC1 | 419.431 | 3.0455 | 110.34 | 4 | 30 | 4 | 5 | 0.519625 |
4jx9 | 1.4 | 2,013 | URI | A | 201 | kd | = | 1.4 | nM | -8.853872 | MOAD | Kd=1.4nM | D0C9L6 | Peptidyl-tRNA hydrolase | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 244.203 | -2.8519 | 124.78 | 2 | 17 | 4 | 7 | 0.443511 |
4jxh | 1.47 | 2,013 | HRC | A | 301 | ki | = | 3.72 | mM | -2.429457 | MOAD | Ki=3.72mM | Q99418 | Cytohesin-2 | Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccccc1 | 277.345 | 2.80984 | 66.4 | 3 | 19 | 2 | 3 | 0.847743 |
4jxs | 1.9 | 2,014 | 18U | B | 401 | ki | = | 18 | uM | -4.744727 | MOAD | Ki=18.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc(CNS(=O)(=O)c2ccsc2C(=O)[O-])cc1 | 339.35 | -1.0464 | 126.43 | 6 | 22 | 1 | 7 | 0.715651 |
4jxv | 1.76 | 2,014 | 1MU | A | 402 | ki | = | 31 | uM | -4.508638 | MOAD | Ki=31.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc(CCNS(=O)(=O)c2ccsc2C(=O)[O-])cc1 | 353.377 | -1.0039 | 126.43 | 7 | 23 | 1 | 7 | 0.679916 |
4jxv | 1.76 | 2,014 | 1MU | B | 401 | ki | = | 31 | uM | -4.508638 | MOAD | Ki=31.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc(CCNS(=O)(=O)c2ccsc2C(=O)[O-])cc1 | 353.377 | -1.0039 | 126.43 | 7 | 23 | 1 | 7 | 0.679916 |
4jxw | 2.3 | 2,014 | 1MW | A | 401 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc(CCCNS(=O)(=O)c2ccsc2C(=O)[O-])cc1 | 367.404 | -0.6138 | 126.43 | 8 | 24 | 1 | 7 | 0.620098 |
4jxw | 2.3 | 2,014 | 1MW | B | 401 | ki | = | 19 | uM | -4.721246 | MOAD | Ki=19.0uM | P00811 | Beta-lactamase | O=C([O-])c1ccc(CCCNS(=O)(=O)c2ccsc2C(=O)[O-])cc1 | 367.404 | -0.6138 | 126.43 | 8 | 24 | 1 | 7 | 0.620098 |
4jy1 | 2.6 | 2,014 | NN3 | A | 601 | ic50 | = | 35 | nM | -7.455932 | BindingDB | IC50=35nM | O92972 | Genome polyprotein | CC(C)N(c1cc(-c2ccccc2)sc1C(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1 | 384.521 | 4.3463 | 60.44 | 5 | 27 | 0 | 4 | 0.770039 |
4jyt | 2.0 | 2,014 | N4A | A | 900 | ki | = | 40 | nM | -7.39794 | BindingDB | Ki=40nM | Q9Y5Y6 | Suppressor of tumorigenicity 14 protein | NC(=[NH2+])c1ccc(Oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)c(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1 | 554.632 | 1.549 | 180.74 | 9 | 40 | 5 | 5 | 0.135313 |
4jyu | 1.8 | 2,013 | 1OK | H | 301 | ki | = | 10 | nM | -8 | MOAD | Ki=10.0nM | P08709,P08709 | Factor VII light chain,Factor VII heavy chain | CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C | 534.638 | 4.6612 | 132.64 | 10 | 38 | 3 | 8 | 0.267578 |
4jyv | 2.19 | 2,013 | 1OJ | H | 301 | ki | = | 17 | nM | -7.769551 | MOAD | Ki=17.0nM | P08709,P08709 | Factor VII light chain,Factor VII heavy chain | CCOc1cc([C@@H](Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)ccc1OC(C)C | 598.703 | 3.7264 | 166.78 | 11 | 41 | 3 | 9 | 0.233066 |
4jyw | 1.73 | 2,014 | T57 | A | 822 | ic50 | = | 400 | nM | -6.39794 | BindingDB | IC50=400nM | Q04609 | Glutamate carboxypeptidase 2 | O=C([O-])CC[C@H](N[P@](=O)([O-])OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(=O)[O-])C(=O)[O-])C(=O)[O-] | 701.574 | -5.1311 | 309.21 | 25 | 48 | 4 | 14 | 0.054723 |
4jz1 | 1.9 | 2,014 | F4D | A | 900 | ki | = | 200 | nM | -6.69897 | BindingDB | Ki=200nM | Q9Y5Y6 | Suppressor of tumorigenicity 14 protein | NC(=[NH2+])c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1 | 522.562 | 0.5349 | 180.74 | 9 | 37 | 5 | 5 | 0.156997 |
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