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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
2c92 | 1.6 | 2,006 | TP6 | A | 701 | kd | = | 0.000002 | M | -5.676602 | MOAD | Ka=474900.0M^-1 | P9WHE9,P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCCOP(=O)([O-])[O-] | 466.34 | -4.7298 | 245.99 | 12 | 31 | 6 | 13 | 0.128004 |
2c92 | 1.6 | 2,006 | TP6 | B | 701 | kd | = | 0.000002 | M | -5.676602 | MOAD | Ka=474900.0M^-1 | P9WHE9,P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCCOP(=O)([O-])[O-] | 466.34 | -4.7298 | 245.99 | 12 | 31 | 6 | 13 | 0.128004 |
2c93 | 2.2 | 2,006 | C4M | B | 1251 | ic50 | = | 12 | uM | -4.920819 | MOAD | ic50=12.0uM | P00734,P00734 | THROMBIN, LIGHT CHAIN,THROMBIN HEAVY CHAIN | COc1cc(C)c(S(=O)(=O)NC[C@@H](O)[C@@H]([NH3+])Cc2ccccc2)c(C)c1C | 393.529 | 1.11286 | 103.27 | 8 | 27 | 3 | 4 | 0.62502 |
2c94 | 1.9 | 2,006 | TSF | A | 701 | kd | = | 0 | M | -6.815578 | MOAD | Ka=6540000.0M^-1 | P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCC(F)(F)P(=O)([O-])[O-] | 486.321 | -4.0686 | 236.76 | 11 | 32 | 6 | 12 | 0.132644 |
2c94 | 1.9 | 2,006 | TSF | B | 701 | kd | = | 0 | M | -6.815578 | MOAD | Ka=6540000.0M^-1 | P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCC(F)(F)P(=O)([O-])[O-] | 486.321 | -4.0686 | 236.76 | 11 | 32 | 6 | 12 | 0.132644 |
2c94 | 1.9 | 2,006 | TSF | C | 701 | kd | = | 0 | M | -6.815578 | MOAD | Ka=6540000.0M^-1 | P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCC(F)(F)P(=O)([O-])[O-] | 486.321 | -4.0686 | 236.76 | 11 | 32 | 6 | 12 | 0.132644 |
2c94 | 1.9 | 2,006 | TSF | D | 701 | kd | = | 0 | M | -6.815578 | MOAD | Ka=6540000.0M^-1 | P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCC(F)(F)P(=O)([O-])[O-] | 486.321 | -4.0686 | 236.76 | 11 | 32 | 6 | 12 | 0.132644 |
2c94 | 1.9 | 2,006 | TSF | E | 701 | kd | = | 0 | M | -6.815578 | MOAD | Ka=6540000.0M^-1 | P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(=O)c2c([nH]1)n(C[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)n2CCCCC(F)(F)P(=O)([O-])[O-] | 486.321 | -4.0686 | 236.76 | 11 | 32 | 6 | 12 | 0.132644 |
2c97 | 2.0 | 2,006 | JCL | E | 701 | kd | = | 0.000001 | M | -6.139879 | MOAD | Ka=1380000.0M^-1 | P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(Cl)c(CCCCOP(=O)([O-])[O-])c(=O)[nH]1 | 296.603 | -1.1154 | 138.14 | 6 | 18 | 2 | 6 | 0.387359 |
2c97 | 2.0 | 2,006 | JCL | C | 701 | kd | = | 0.000001 | M | -6.139879 | MOAD | Ka=1380000.0M^-1 | P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(Cl)c(CCCCOP(=O)([O-])[O-])c(=O)[nH]1 | 296.603 | -1.1154 | 138.14 | 6 | 18 | 2 | 6 | 0.387359 |
2c97 | 2.0 | 2,006 | JCL | D | 701 | kd | = | 0.000001 | M | -6.139879 | MOAD | Ka=1380000.0M^-1 | P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(Cl)c(CCCCOP(=O)([O-])[O-])c(=O)[nH]1 | 296.603 | -1.1154 | 138.14 | 6 | 18 | 2 | 6 | 0.387359 |
2c97 | 2.0 | 2,006 | JCL | A | 701 | kd | = | 0.000001 | M | -6.139879 | MOAD | Ka=1380000.0M^-1 | P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(Cl)c(CCCCOP(=O)([O-])[O-])c(=O)[nH]1 | 296.603 | -1.1154 | 138.14 | 6 | 18 | 2 | 6 | 0.387359 |
2c97 | 2.0 | 2,006 | JCL | B | 701 | kd | = | 0.000001 | M | -6.139879 | MOAD | Ka=1380000.0M^-1 | P9WHE9,P9WHE9 | 6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE,6,7-DIMETHYL-8-RIBITYLLUMAZINE SYNTHASE | O=c1[nH]c(Cl)c(CCCCOP(=O)([O-])[O-])c(=O)[nH]1 | 296.603 | -1.1154 | 138.14 | 6 | 18 | 2 | 6 | 0.387359 |
2ca8 | 2.49 | 2,006 | GSH | A | 1212 | kd | = | 22 | uM | -4.657577 | MOAD | Kd=22.0uM | P30113 | GLUTATHIONE S-TRANSFERASE 28 KDA | [NH3+][C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
2caq | 2.0 | 2,006 | GSH | A | 1208 | kd | = | 285 | uM | -3.545155 | MOAD | Kd=285.0uM | P30113 | GLUTATHIONE S-TRANSFERASE 28 KDA | [NH3+][C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-] | 306.32 | -5.5923 | 166.1 | 9 | 20 | 4 | 7 | 0.309818 |
2cb3 | 2.4 | 2,006 | MLD | A | 1345 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | Q9VXN9,Q9VXN9,Q9VXN9 | PEPTIDOGLYCAN-RECOGNITION PROTEIN-LE,PEPTIDOGLYCAN-RECOGNITION PROTEIN-LE,PEPTIDOGLYCAN-RECOGNITION PROTEIN-LE | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1O | 919.892 | -10.8615 | 429.47 | 24 | 64 | 10 | 20 | 0.042962 |
2cb3 | 2.4 | 2,006 | MLD | B | 1344 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | Q9VXN9,Q9VXN9 | PEPTIDOGLYCAN-RECOGNITION PROTEIN-LE,PEPTIDOGLYCAN-RECOGNITION PROTEIN-LE | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1O | 919.892 | -10.8615 | 429.47 | 24 | 64 | 10 | 20 | 0.042962 |
2cb3 | 2.4 | 2,006 | MLD | C | 1344 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | Q9VXN9,Q9VXN9,Q9VXN9 | PEPTIDOGLYCAN-RECOGNITION PROTEIN-LE,PEPTIDOGLYCAN-RECOGNITION PROTEIN-LE,PEPTIDOGLYCAN-RECOGNITION PROTEIN-LE | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1O | 919.892 | -10.8615 | 429.47 | 24 | 64 | 10 | 20 | 0.042962 |
2cb3 | 2.4 | 2,006 | MLD | D | 1344 | kd | = | 27 | nM | -7.568636 | MOAD | Kd=27.0nM | Q9VXN9 | PEPTIDOGLYCAN-RECOGNITION PROTEIN-LE | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1O | 919.892 | -10.8615 | 429.47 | 24 | 64 | 10 | 20 | 0.042962 |
2cbj | 2.35 | 2,006 | OAN | B | 1625 | ki | = | 5.4 | nM | -8.267606 | MOAD | Ki=5.4nM | Q0TR53,Q0TR53 | HYALURONIDASE,HYALURONIDASE | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 353.331 | -0.8338 | 149.71 | 4 | 25 | 5 | 8 | 0.349983 |
2cbj | 2.35 | 2,006 | OAN | A | 1625 | ki | = | 5.4 | nM | -8.267606 | MOAD | Ki=5.4nM | Q0TR53,Q0TR53 | HYALURONIDASE,HYALURONIDASE | CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O | 353.331 | -0.8338 | 149.71 | 4 | 25 | 5 | 8 | 0.349983 |
2cbo | 1.7 | 2,006 | TH2 | A | 120 | kd | = | 40.15 | uM | -4.396314 | MOAD | Kd=40.15uM | P0A3R9 | NEOCARZINOSTATIN | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)[O-] | 387.496 | 2.9602 | 83.5 | 4 | 28 | 0 | 5 | 0.692674 |
2cbs | 2.1 | 1,999 | R13 | A | 200 | ic50 | = | 6 | nM | -8.221849 | MOAD | ic50=6.0nM | P29373 | PROTEIN (CRABP-II) | CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)[O-] | 337.483 | 4.6913 | 40.13 | 4 | 25 | 0 | 2 | 0.59044 |
2cbu | 1.85 | 2,006 | CTS | A | 1447 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | Q08638 | BETA-GLUCOSIDASE A | O[C@H]1[C@H](O)[C@@H](O)C[N@@H+]2CC[C@H](O)[C@H]12 | 190.219 | -3.8992 | 85.36 | 0 | 13 | 5 | 4 | 0.270221 |
2cbu | 1.85 | 2,006 | CTS | B | 1445 | kd | = | 2.1 | uM | -5.677781 | MOAD | Kd=2.1uM | Q08638 | BETA-GLUCOSIDASE A | O[C@H]1[C@H](O)[C@@H](O)C[N@@H+]2CC[C@H](O)[C@H]12 | 190.219 | -3.8992 | 85.36 | 0 | 13 | 5 | 4 | 0.270221 |
2cbv | 1.95 | 2,006 | CGB | A | 1447 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | Q08638 | BETA-GLUCOSIDASE A | O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1[NH2+]2 | 176.192 | -3.5029 | 97.53 | 0 | 12 | 5 | 4 | 0.264358 |
2cbv | 1.95 | 2,006 | CGB | B | 1445 | kd | = | 3.3 | uM | -5.481486 | MOAD | Kd=3.3uM | Q08638 | BETA-GLUCOSIDASE A | O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1[NH2+]2 | 176.192 | -3.5029 | 97.53 | 0 | 12 | 5 | 4 | 0.264358 |
2cbz | 1.5 | 2,006 | ATP | A | 1873 | kd | = | 118 | uM | -3.928118 | MOAD | Kd=118.0uM | P33527 | MULTIDRUG RESISTANCE-ASSOCIATED PROTEIN 1 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O | 503.15 | -4.157 | 290.45 | 8 | 31 | 3 | 18 | 0.28788 |
2cc6 | 1.27 | 2,006 | LUM | A | 1068 | kd | = | 9.88 | nM | -8.005243 | MOAD | Kd=9.88nM | B0R5M0 | VNG1446H | Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C | 242.238 | 0.77644 | 91.5 | 0 | 18 | 2 | 4 | 0.569605 |
2cc7 | 1.8 | 2,006 | LUM | A | 1068 | kd | = | 9.88 | nM | -8.005243 | MOAD | Kd=9.88nM | B0R5M0 | VNG1446H | Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C | 242.238 | 0.77644 | 91.5 | 0 | 18 | 2 | 4 | 0.569605 |
2cc8 | 1.9 | 2,006 | RBF | A | 1067 | kd | = | 35.76 | nM | -7.446602 | MOAD | Kd=35.76nM | B0R5M0 | VNG1446H | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 376.369 | -1.72356 | 161.56 | 5 | 27 | 5 | 9 | 0.328412 |
2ccb | 1.65 | 2,006 | RBF | A | 1067 | kd | = | 35.76 | nM | -7.446602 | MOAD | Kd=35.76nM | B0R5M0 | VNG1446H | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 376.369 | -1.72356 | 161.56 | 5 | 27 | 5 | 9 | 0.328412 |
2ccc | 1.7 | 2,006 | LFN | A | 1067 | kd | = | 17.57 | nM | -7.755228 | MOAD | Kd=17.57nM | B0R5M0 | VNG1446H | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C | 256.265 | 0.73844 | 80.64 | 0 | 19 | 1 | 5 | 0.601401 |
2ccs | 1.79 | 2,006 | 4BH | A | 1224 | ic50 | = | 2 | uM | -5.69897 | MOAD | ic50=2.0uM | P07900 | HEAT SHOCK PROTEIN HSP-90 ALPHA | Oc1cc(O)c(-c2[nH]ncc2N2CC[NH2+]CC2)cc1Cl | 295.75 | 0.5247 | 88.99 | 2 | 20 | 4 | 4 | 0.650425 |
2cct | 2.3 | 2,006 | 2E1 | A | 1224 | ic50 | = | 6.3 | uM | -5.200659 | MOAD | ic50=6.3uM | P07900 | HEAT SHOCK PROTEIN HSP-90 ALPHA | CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1N1CC[NH2+]CC1 | 366.829 | 0.2744 | 118.09 | 4 | 25 | 5 | 5 | 0.532208 |
2ccv | 1.3 | 2,006 | A2G | A | 1101 | kd | = | 0.00013 | M | -3.886057 | MOAD | Kd=0.00013M | Q2F1K8 | HELIX POMATIA AGGLUTININ | 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 |
2cej | 2.5 | 2,007 | 1AH | B | 1200 | ki | = | 2.4 | nM | -8.619789 | MOAD | Ki=2.4nM | Q8Q3H0,Q8Q3H0 | POL PROTEIN,POL PROTEIN | COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C | 681.628 | 3.8013 | 140.23 | 11 | 45 | 5 | 7 | 0.19419 |
2cem | 1.8 | 2,007 | 2AH | B | 1200 | ki | = | 12 | nM | -7.920819 | MOAD | Ki=12.0nM | Q8Q3H0,Q8Q3H0 | POL PROTEIN,POL PROTEIN | COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2ccccn2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C | 679.818 | 4.1008 | 153.12 | 12 | 50 | 5 | 8 | 0.140461 |
2cen | 1.7 | 2,007 | 4AH | B | 1200 | ki | = | 5 | nM | -8.30103 | MOAD | Ki=5.0nM | Q5RZ09,Q5RZ09 | POL PROTEIN,POL PROTEIN | COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cccnc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C | 679.818 | 4.1008 | 153.12 | 12 | 50 | 5 | 8 | 0.140461 |
2ceq | 2.14 | 2,006 | GIM | A | 1492 | ki | = | 53 | nM | -7.275724 | MOAD | Ki=53.0nM | P22498 | BETA-GALACTOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]cc[n+]21 | 201.202 | -2.3956 | 100.59 | 1 | 14 | 5 | 4 | 0.32703 |
2ceq | 2.14 | 2,006 | GIM | B | 1493 | ki | = | 53 | nM | -7.275724 | MOAD | Ki=53.0nM | P22498 | BETA-GALACTOSIDASE | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]cc[n+]21 | 201.202 | -2.3956 | 100.59 | 1 | 14 | 5 | 4 | 0.32703 |
2cer | 2.29 | 2,006 | PGI | A | 1490 | ki | < | 0.6 | nM | -9.221849 | MOAD | Ki<0.6nM | P22498 | BETA-GLUCOSIDASE A | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CCc3ccccc3)c[n+]21 | 305.354 | -0.6104 | 100.59 | 4 | 22 | 5 | 4 | 0.486505 |
2cer | 2.29 | 2,006 | PGI | B | 1490 | ki | < | 0.6 | nM | -9.221849 | MOAD | Ki<0.6nM | P22498 | BETA-GLUCOSIDASE A | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CCc3ccccc3)c[n+]21 | 305.354 | -0.6104 | 100.59 | 4 | 22 | 5 | 4 | 0.486505 |
2ces | 2.15 | 2,006 | GIM | B | 1446 | kd | = | 56 | nM | -7.251812 | MOAD | Kd=56.0nM | Q08638 | BETA-GLUCOSIDASE A | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]cc[n+]21 | 201.202 | -2.3956 | 100.59 | 1 | 14 | 5 | 4 | 0.32703 |
2ces | 2.15 | 2,006 | GIM | A | 1447 | kd | = | 56 | nM | -7.251812 | MOAD | Kd=56.0nM | Q08638 | BETA-GLUCOSIDASE A | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]cc[n+]21 | 201.202 | -2.3956 | 100.59 | 1 | 14 | 5 | 4 | 0.32703 |
2cet | 1.97 | 2,006 | PGI | A | 1447 | kd | = | 9.6 | nM | -8.017729 | MOAD | Kd=9.6nM | Q08638 | BETA-GLUCOSIDASE A | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CCc3ccccc3)c[n+]21 | 305.354 | -0.6104 | 100.59 | 4 | 22 | 5 | 4 | 0.486505 |
2cet | 1.97 | 2,006 | PGI | B | 1447 | kd | = | 9.6 | nM | -8.017729 | MOAD | Kd=9.6nM | Q08638 | BETA-GLUCOSIDASE A | OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2[nH]c(CCc3ccccc3)c[n+]21 | 305.354 | -0.6104 | 100.59 | 4 | 22 | 5 | 4 | 0.486505 |
2cex | 2.2 | 2,006 | DAN | B | 1307 | kd | = | 20 | uM | -4.69897 | MOAD | Kd=20.0uM | P44542 | PROTEIN HI0146 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O | 290.248 | -4.4013 | 159.38 | 5 | 20 | 5 | 8 | 0.3391 |
2cf8 | 1.3 | 2,006 | ESH | H | 1246 | ki | = | 0.008 | uM | -8.09691 | MOAD | Ki=0.008uM | P00734,P00734 | THROMBIN HEAVY CHAIN,THROMBIN LIGHT CHAIN | CC(C)[C@@H]1[C@@H]2[C@H](C(=O)N1Cc1ccc(Cl)cc1)[C@H](c1ccc(C(N)=[NH2+])cc1)[N@H+]1CCC[C@@H]21 | 453.03 | 1.2058 | 76.36 | 5 | 32 | 3 | 1 | 0.470767 |
2cf9 | 1.79 | 2,006 | 348 | H | 1247 | ki | = | 0.015 | uM | -7.823909 | MOAD | Ki=0.015uM | P00734,P00734 | THROMBIN HEAVY CHAIN,THROMBIN LIGHT CHAIN | COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCC[N@@H+]2[C@H]3c2ccc(C(N)=[NH2+])cc2)cc1 | 448.611 | 0.561 | 85.59 | 6 | 33 | 3 | 2 | 0.446001 |
2cfg | 1.55 | 2,007 | GOL | B | 1637 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881 | PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cfg | 1.55 | 2,007 | GOL | B | 1635 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881 | PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cfg | 1.55 | 2,007 | GOL | B | 1636 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881,P46881 | PHENYLETHYLAMINE OXIDASE,PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cfg | 1.55 | 2,007 | GOL | B | 1634 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881 | PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cfg | 1.55 | 2,007 | GOL | B | 1639 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881,P46881 | PHENYLETHYLAMINE OXIDASE,PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cfg | 1.55 | 2,007 | GOL | B | 1638 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881,P46881 | PHENYLETHYLAMINE OXIDASE,PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cfg | 1.55 | 2,007 | GOL | A | 1633 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881 | PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cfg | 1.55 | 2,007 | GOL | B | 1629 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881,P46881 | PHENYLETHYLAMINE OXIDASE,PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cfg | 1.55 | 2,007 | GOL | A | 1631 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881 | PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cfg | 1.55 | 2,007 | GOL | A | 1634 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881,P46881 | PHENYLETHYLAMINE OXIDASE,PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cfg | 1.55 | 2,007 | GOL | A | 1632 | ki | = | 36 | nM | -7.443697 | MOAD | Ki=36.0nM | P46881,P46881 | PHENYLETHYLAMINE OXIDASE,PHENYLETHYLAMINE OXIDASE | OCC(O)CO | 92.094 | -1.6681 | 60.69 | 2 | 6 | 3 | 3 | 0.381494 |
2cgf | 2.2 | 2,006 | P2N | A | 1214 | kd | = | 0.39 | uM | -6.408935 | MOAD | Kd=0.39uM | P02829 | ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | O=C1CCCC/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2C1 | 338.787 | 3.5399 | 83.83 | 0 | 23 | 2 | 5 | 0.558066 |
2cgr | 2.2 | 1,994 | GAS | H | 215 | kd | = | 53 | nM | -7.275724 | MOAD | Kd=53.0nM | A2P1G9 | IGG2B-KAPPA NC6.8 FAB (LIGHT CHAIN) | N#Cc1ccc(NC(NC(c2ccccc2)c2ccccc2)=[NH+]CC(=O)[O-])cc1 | 384.439 | 0.53588 | 101.95 | 6 | 29 | 3 | 3 | 0.425226 |
2cgu | 2.5 | 2,006 | 3A3 | A | 1272 | ic50 | = | 13.4 | uM | -4.872895 | MOAD | ic50=13.4uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | O=C([O-])COc1ccc2c(c1)C(=NO)c1cc(OCC(=O)[O-])ccc1-2 | 341.275 | -0.849 | 131.31 | 6 | 25 | 1 | 8 | 0.45617 |
2cgv | 2.6 | 2,006 | 3B3 | A | 1273 | ic50 | = | 27,300 | nM | -4.563837 | BindingDB | IC50=27300nM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | [NH3+]C[C@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12 | 263.277 | 0.1577 | 115.93 | 5 | 19 | 3 | 5 | 0.524506 |
2cgw | 2.2 | 2,006 | 3C3 | A | 1272 | ic50 | = | 17.3 | uM | -4.761954 | MOAD | ic50=17.3uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | CCCn1nc(C2=C(N)NON2)nc1C1=C(N)NON1 | 281.28 | -2.0635 | 149.33 | 4 | 20 | 6 | 11 | 0.363312 |
2cgx | 2.2 | 2,006 | 3D3 | A | 1274 | ic50 | = | 15.6 | uM | -4.806875 | MOAD | ic50=15.6uM | O14757 | SERINE/THREONINE-PROTEIN KINASE CHK1 | NC(=O)CSc1nc2ncnc(N)c2[nH]1 | 224.249 | -0.4875 | 123.57 | 3 | 15 | 3 | 6 | 0.604349 |
2chm | 1.6 | 2,006 | 3P4 | A | 1861 | ic50 | = | 5.5 | nM | -8.259637 | MOAD | ic50=5.5nM | null | null | C=CCCOc1ncc(C(=C)O)cc1-c1nc2c(CC)[n+]([C@H]3C[N@H+](CC)C3)[nH]c2c(=O)[nH]1 | 438.532 | 1.1062 | 112.21 | 9 | 32 | 4 | 5 | 0.173051 |
2cht | 2.2 | 1,994 | TSA | L | 211 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | K | 210 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | J | 212 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | I | 208 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | H | 207 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | G | 209 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | A | 203 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | E | 204 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | D | 206 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | C | 202 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | B | 201 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2cht | 2.2 | 1,994 | TSA | F | 205 | ki | = | 3 | uM | -5.522879 | MOAD | Ki=3.0uM | P19080,P19080 | CHORISMATE MUTASE,CHORISMATE MUTASE | O=C([O-])[C@@H]1C[C@]2(C(=O)[O-])C=C[C@@H](O)[C@@H](C2)O1 | 226.184 | -3.0491 | 109.72 | 2 | 16 | 1 | 6 | 0.500798 |
2chz | 2.6 | 2,006 | 093 | A | 2093 | ki | = | 7 | nM | -8.154902 | BindingDB | IC50=16nM,Ki=7.0nM | P48736 | PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM | CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1 | 389.886 | 2.00092 | 108.39 | 6 | 24 | 3 | 6 | 0.699764 |
2cig | 1.9 | 2,006 | 1DG | A | 200 | ki | = | 1 | nM | -9 | MOAD | Ki=1.0nM | P9WNX1 | DIHYDROFOLATE REDUCTASE | 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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=C[C@H]1C(=O)c1ccncc1 | 846.489 | -4.5934 | 405.43 | 15 | 56 | 5 | 25 | 0.070944 |
2cir | 1.6 | 2,006 | BG6 | A | 501 | kd | = | 200 | uM | -3.69897 | MOAD | Kd=200.0uM | Q03161 | HEXOSE-6-PHOSPHATE MUTAROTASE | O=P([O-])([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | 258.119 | -4.3684 | 162.57 | 3 | 16 | 4 | 9 | 0.365942 |
2cis | 1.62 | 2,006 | TA6 | A | 1290 | kd | = | 0.985 | mM | -3.006564 | MOAD | Kd=0.985mM | Q03161 | GLUCOSE-6-PHOSPHATE 1-EPIMERASE | O=P([O-])([O-])OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O | 258.119 | -4.3668 | 162.57 | 4 | 16 | 4 | 9 | 0.364534 |
2cix | 1.8 | 2,006 | CEJ | A | 1320 | kd | = | 33 | mM | -1.481486 | MOAD | Kd=33.0mM | P04963 | CHLOROPEROXIDASE | O=C1CCC(=O)C1 | 98.101 | 0.3085 | 34.14 | 0 | 7 | 0 | 2 | 0.408418 |
2cjf | 1.95 | 2,007 | RP4 | G | 2351 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | A | 1151 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | B | 1351 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | C | 1551 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | D | 1751 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | E | 1951 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | F | 2151 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | H | 2551 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | I | 2751 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | J | 2951 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | K | 3151 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cjf | 1.95 | 2,007 | RP4 | L | 3351 | ki | = | 380 | nM | -6.420216 | MOAD | Ki=380.0nM | P15474,P15474,P15474 | 3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE,3-DEHYDROQUINATE DEHYDRATASE | O=C([O-])[C@]1(O)C=C(c2cccc(Sc3ccccc3)c2)[C@@H](O)[C@H](O)C1 | 357.407 | 0.8277 | 100.82 | 4 | 25 | 3 | 6 | 0.749264 |
2cji | 2.1 | 2,006 | GSK | A | 1246 | ki | = | 6 | nM | -8.221849 | MOAD | Ki=6.0nM | P00742,P00742 | ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O | 465.959 | 1.6197 | 96.02 | 5 | 31 | 1 | 5 | 0.723474 |
2cjp | 1.95 | 2,006 | VPR | B | 1322 | ki | = | 0.8 | mM | -3.09691 | MOAD | Ki=0.8mM | Q41415 | EPOXIDE HYDROLASE | CCCC(CCC)C(N)=O | 143.23 | 1.6881 | 43.09 | 5 | 10 | 1 | 1 | 0.624899 |
2ckm | 2.15 | 2,006 | AA7 | A | 1536 | kd | = | 77 | fM | -13.113509 | MOAD | Kd=77.0fM | P04058 | ACETYLCHOLINESTERASE | c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3 | 492.711 | 8.0151 | 49.84 | 10 | 37 | 2 | 4 | 0.220114 |
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