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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5fqs | 1.94 | 2,016 | J0W | A | 1546 | ic50 | = | 44 | nM | -7.356547 | MOAD | ic50=44.0nM | P03372 | ESTROGEN RECEPTOR | CC(C)C[N@@H+]1CCc2cc(O)ccc2[C@@]1(C)c1ccc(C=CC(=O)[O-])cc1 | 365.473 | 1.5158 | 64.8 | 5 | 27 | 2 | 3 | 0.789845 |
5fqt | 1.99 | 2,016 | 7QN | A | 1546 | ic50 | = | 160 | nM | -6.79588 | MOAD | ic50=160.0nM | P03372 | ESTROGEN RECEPTOR ALPHA | Cc1c(O)ccc2c1CC[N@@H+](CC(C)C)[C@@H]2c1ccc(C=CC(=O)[O-])cc1 | 365.473 | 1.65012 | 64.8 | 5 | 27 | 2 | 3 | 0.792192 |
5fqv | 1.74 | 2,016 | VQI | A | 1546 | ic50 | = | 610 | nM | -6.21467 | MOAD | ic50=610.0nM | P03372 | ESTROGEN RECEPTOR ALPHA | Cc1cc2c(cc1O)CC[N@@H+](CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)[O-])cc1 | 365.473 | 1.65012 | 64.8 | 5 | 27 | 2 | 3 | 0.792192 |
5fs0 | 2.4 | 2,016 | 5JC | A | 1209 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | O84957 | Positive phenol-degradative gene regulator | Oc1ccc(Cl)cc1Cl | 163.003 | 2.699 | 20.23 | 0 | 9 | 1 | 1 | 0.62274 |
5fs0 | 2.4 | 2,016 | 5JC | B | 1210 | kd | = | 0.6 | uM | -6.221849 | MOAD | Kd=0.6uM | O84957 | Positive phenol-degradative gene regulator | Oc1ccc(Cl)cc1Cl | 163.003 | 2.699 | 20.23 | 0 | 9 | 1 | 1 | 0.62274 |
5fs5 | 1.42 | 2,016 | KGM | A | 1159 | kd | = | 206.4 | nM | -6.68529 | MOAD | Kd=206.4nM | P08191 | FIMH | CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O | 278.345 | -0.2267 | 99.38 | 8 | 19 | 4 | 6 | 0.457892 |
5fsl | 1.24 | 2,016 | UAN | A | 1157 | kd | = | 24 | uM | -4.619789 | MOAD | Kd=24.0uM | P36639 | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | CNc1nc2c(ncn2C)c(=O)[nH]1 | 179.183 | -0.3017 | 75.6 | 1 | 13 | 2 | 5 | 0.629722 |
5fsm | 1.67 | 2,016 | N91 | A | 202 | kd | > | 40 | uM | -4.39794 | MOAD | Kd>40.0uM | P36639 | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | CC(=O)Nc1ccc2c(c1)ncn2C | 189.218 | 1.5317 | 46.92 | 1 | 14 | 1 | 3 | 0.739084 |
5fsn | 1.69 | 2,016 | 6Q3 | A | 201 | kd | = | 1.7 | uM | -5.769551 | MOAD | Kd=1.7uM | P36639 | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | Cc1cc(OCCCO)nc(N)n1 | 183.211 | 0.12842 | 81.26 | 4 | 13 | 2 | 5 | 0.648213 |
5fso | 1.67 | 2,017 | S76 | A | 1158 | kd | = | 0.81 | uM | -6.091515 | MOAD | Kd=0.81uM | P36639 | 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | CNc1cc(=O)[nH]c(=O)[nH]1 | 141.13 | -0.8951 | 77.75 | 1 | 10 | 3 | 3 | 0.474179 |
5fsx | 2.0 | 2,016 | ADP | A | 1262 | kd | = | 0.001852 | M | -2.732394 | MOAD | Ka=540.0M^-1 | C9ZP98 | MACRODOMAIN | 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 |
5fsx | 2.0 | 2,016 | ADP | B | 1262 | kd | = | 0.001852 | M | -2.732394 | MOAD | Ka=540.0M^-1 | C9ZP98 | MACRODOMAIN | 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 |
5fsy | 1.7 | 2,016 | AR6 | A | 1262 | kd | = | 0.000001 | M | -5.897627 | MOAD | Ka=790000.0M^-1 | C9ZP98 | MACRODOMAIN | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | 557.302 | -4.5467 | 297.18 | 9 | 36 | 6 | 19 | 0.158115 |
5ftg | 1.45 | 2,016 | NBR | A | 1458 | kd | = | 0.7 | uM | -6.154902 | MOAD | Kd=0.7uM | P35790 | CHOLINE KINASE ALPHA | CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1 | 484.644 | 3.948 | 32.7 | 11 | 36 | 0 | 4 | 0.238465 |
5ftj | NMR | 2,016 | OJA | A | 1001 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P55072,P55072 | TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE,TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | CC(C)[NH+]1CCN(CC[NH2+]C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 | 465.661 | 2.1151 | 43.32 | 7 | 34 | 3 | 2 | 0.500534 |
5ftj | NMR | 2,016 | OJA | B | 1001 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P55072,P55072 | TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE,TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | CC(C)[NH+]1CCN(CC[NH2+]C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 | 465.661 | 2.1151 | 43.32 | 7 | 34 | 3 | 2 | 0.500534 |
5ftj | NMR | 2,016 | OJA | C | 1001 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P55072,P55072 | TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE,TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | CC(C)[NH+]1CCN(CC[NH2+]C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 | 465.661 | 2.1151 | 43.32 | 7 | 34 | 3 | 2 | 0.500534 |
5ftj | NMR | 2,016 | OJA | D | 1001 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P55072,P55072 | TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE,TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | CC(C)[NH+]1CCN(CC[NH2+]C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 | 465.661 | 2.1151 | 43.32 | 7 | 34 | 3 | 2 | 0.500534 |
5ftj | NMR | 2,016 | OJA | E | 1001 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P55072,P55072 | TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE,TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | CC(C)[NH+]1CCN(CC[NH2+]C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 | 465.661 | 2.1151 | 43.32 | 7 | 34 | 3 | 2 | 0.500534 |
5ftj | NMR | 2,016 | OJA | F | 1001 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | P55072,P55072 | TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE,TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | CC(C)[NH+]1CCN(CC[NH2+]C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1 | 465.661 | 2.1151 | 43.32 | 7 | 34 | 3 | 2 | 0.500534 |
5fto | 2.22 | 2,016 | YMX | A | 2402 | ki | = | 6.2 | nM | -8.207608 | MOAD | Ki=6.2nM | Q9UM73 | ALK TYROSINE KINASE RECEPTOR | C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1 | 561.657 | 3.6098 | 86.72 | 7 | 41 | 4 | 5 | 0.277145 |
5ftq | 1.7 | 2,016 | U4W | A | 2402 | ic50 | = | 0.01 | uM | -8 | MOAD | ic50=0.01uM | Q9UM73 | ALK TYROSINE KINASE RECEPTOR | C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(N[C@H]3CC[C@H](O)CC3)c2)CC1 | 575.684 | 3.7343 | 97.72 | 7 | 42 | 5 | 5 | 0.231499 |
5fue | 2.199 | 2,016 | UV4 | A | 700 | ic50 | = | 468.2 | nM | -6.329569 | MOAD | ic50=468.2nM | A5H660 | HISTONE DEACETYLASE 8 | O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1 | 254.245 | 2.8455 | 75.6 | 3 | 19 | 1 | 3 | 0.855453 |
5fue | 2.199 | 2,016 | UV4 | B | 700 | ic50 | = | 468.2 | nM | -6.329569 | MOAD | ic50=468.2nM | A5H660,A5H660 | HISTONE DEACETYLASE 8,HISTONE DEACETYLASE 8 | O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1 | 254.245 | 2.8455 | 75.6 | 3 | 19 | 1 | 3 | 0.855453 |
5fue | 2.199 | 2,016 | UV4 | C | 700 | ic50 | = | 468.2 | nM | -6.329569 | MOAD | ic50=468.2nM | A5H660,A5H660 | HISTONE DEACETYLASE 8,HISTONE DEACETYLASE 8 | O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1 | 254.245 | 2.8455 | 75.6 | 3 | 19 | 1 | 3 | 0.855453 |
5fue | 2.199 | 2,016 | UV4 | D | 700 | ic50 | = | 468.2 | nM | -6.329569 | MOAD | ic50=468.2nM | A5H660 | HISTONE DEACETYLASE 8 | O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1 | 254.245 | 2.8455 | 75.6 | 3 | 19 | 1 | 3 | 0.855453 |
5ful | 1.89 | 2,016 | SAH | A | 1446 | ic50 | = | 18.3 | uM | -4.737549 | MOAD | ic50=18.3uM | Q3UKX1 | PROTEIN ARGININE N-METHYLTRANSFERASE 2 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O | 384.418 | -3.4886 | 187.08 | 7 | 26 | 4 | 11 | 0.348875 |
5fum | 2.5 | 2,016 | SOF | A | 1543 | ic50 | = | 18,000 | nM | -4.744727 | BindingDB | IC50=18000nM | P21836 | ACETYLCHOLINESTERASE | CC[NH+]1CCN(C2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)CC1 | 408.566 | 1.9438 | 37.22 | 6 | 30 | 1 | 3 | 0.793913 |
5fum | 2.5 | 2,016 | SOF | B | 1544 | ic50 | = | 18,000 | nM | -4.744727 | BindingDB | IC50=18000nM | P21836 | ACETYLCHOLINESTERASE | CC[NH+]1CCN(C2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)CC1 | 408.566 | 1.9438 | 37.22 | 6 | 30 | 1 | 3 | 0.793913 |
5fun | 2.3 | 2,016 | GZA | A | 1756 | ki | = | 0.01 | uM | -8 | MOAD | Ki=0.01uM | Q9UGL1 | LYSINE-SPECIFIC DEMETHYLASE 5B | O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2cnccc12 | 319.324 | 2.3552 | 85.69 | 4 | 24 | 1 | 6 | 0.623857 |
5fus | 1.87 | 2,016 | DAO | A | 1285 | ic50 | = | 21.1 | uM | -4.675718 | MOAD | ic50=21.1uM | B4EKM5 | Putative enoyl CoA hydratase | CCCCCCCCCCCC(=O)[O-] | 199.314 | 2.6572 | 40.13 | 10 | 14 | 0 | 2 | 0.507393 |
5fus | 1.87 | 2,016 | DAO | B | 1282 | ic50 | = | 21.1 | uM | -4.675718 | MOAD | ic50=21.1uM | B4EKM5 | Putative enoyl CoA hydratase | CCCCCCCCCCCC(=O)[O-] | 199.314 | 2.6572 | 40.13 | 10 | 14 | 0 | 2 | 0.507393 |
5fus | 1.87 | 2,016 | DAO | C | 1283 | ic50 | = | 21.1 | uM | -4.675718 | MOAD | ic50=21.1uM | B4EKM5 | Putative enoyl CoA hydratase | CCCCCCCCCCCC(=O)[O-] | 199.314 | 2.6572 | 40.13 | 10 | 14 | 0 | 2 | 0.507393 |
5fut | 1.6 | 2,016 | PQ7 | A | 1467 | kd | = | 352 | nM | -6.453457 | MOAD | Kd=352.0nM | P35790 | CHOLINE KINASE ALPHA | CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)cc1 | 506.738 | 5.5898 | 14.24 | 11 | 38 | 0 | 2 | 0.194496 |
5fv3 | 2.37 | 2,016 | OGA | A | 1770 | ki | = | 6.32 | uM | -5.199283 | MOAD | Ki=6.32uM | Q9UGL1 | LYSINE-SPECIFIC DEMETHYLASE 5B, LYSINE-SPECIFIC DEMETHYLASE 5B | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
5fv7 | 2.84 | 2,016 | R3Z | A | 1341 | ic50 | = | 0.011 | nM | -10.958607 | BindingDB | IC50=0.011nM | P39748 | FLAP ENDONUCLEASE 1 | O=c1c2sccc2n(C[C@H]2COc3ccccc3O2)c(=O)n1O | 332.337 | 1.302 | 82.69 | 2 | 23 | 1 | 8 | 0.715438 |
5fv7 | 2.84 | 2,016 | R3Z | B | 1338 | ic50 | = | 0.011 | nM | -10.958607 | BindingDB | IC50=0.011nM | P39748 | FLAP ENDONUCLEASE 1 | O=c1c2sccc2n(C[C@H]2COc3ccccc3O2)c(=O)n1O | 332.337 | 1.302 | 82.69 | 2 | 23 | 1 | 8 | 0.715438 |
5fv9 | 2.07 | 2,016 | Y6W | B | 1570 | kd | = | 254 | uM | -3.595166 | MOAD | Kd=254.0uM | Q10471 | GALNAC-T2 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])CCC[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 511.397 | -4.6516 | 244.06 | 9 | 34 | 7 | 14 | 0.154392 |
5fv9 | 2.07 | 2,016 | Y6W | E | 1572 | kd | = | 254 | uM | -3.595166 | MOAD | Kd=254.0uM | Q10471 | GALNAC-T2 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])CCC[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 511.397 | -4.6516 | 244.06 | 9 | 34 | 7 | 14 | 0.154392 |
5fv9 | 2.07 | 2,016 | Y6W | F | 1572 | kd | = | 254 | uM | -3.595166 | MOAD | Kd=254.0uM | Q10471 | GALNAC-T2 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])CCC[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 511.397 | -4.6516 | 244.06 | 9 | 34 | 7 | 14 | 0.154392 |
5fvo | 2.12 | 2,016 | D8H | A | 800 | ki | = | 558 | nM | -6.253366 | BindingDB | Ki=558nM | P29476 | NITRIC OXIDE SYNTHASE, BRAIN | COCCCNc1cncc(CCc2cc(C)cc(N)n2)c1 | 300.406 | 2.60082 | 73.06 | 8 | 22 | 2 | 5 | 0.733125 |
5fvp | 2.099 | 2,016 | WOS | A | 800 | ki | = | 547 | nM | -6.262013 | MOAD | Ki=547.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(N3CCOCC3)c2)c1 | 298.39 | 1.98902 | 64.27 | 4 | 22 | 1 | 5 | 0.93491 |
5fvp | 2.099 | 2,016 | WOS | B | 800 | ki | = | 547 | nM | -6.262013 | MOAD | Ki=547.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(N3CCOCC3)c2)c1 | 298.39 | 1.98902 | 64.27 | 4 | 22 | 1 | 5 | 0.93491 |
5fvq | 1.95 | 2,016 | W64 | A | 800 | ki | = | 43 | nM | -7.366532 | MOAD | Ki=43.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(N3CC[NH+](C)CC3)c2)c1 | 312.441 | 0.48712 | 59.48 | 4 | 23 | 2 | 4 | 0.862439 |
5fvq | 1.95 | 2,016 | W64 | B | 800 | ki | = | 43 | nM | -7.366532 | MOAD | Ki=43.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(N3CC[NH+](C)CC3)c2)c1 | 312.441 | 0.48712 | 59.48 | 4 | 23 | 2 | 4 | 0.862439 |
5fvr | 1.842 | 2,016 | H65 | A | 800 | ki | = | 72 | nM | -7.142668 | MOAD | Ki=72.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc([C@H]3CC[N@H+](C)CC3)c2)c1 | 311.453 | 1.54452 | 56.24 | 4 | 23 | 2 | 3 | 0.900502 |
5fvr | 1.842 | 2,016 | H65 | B | 800 | ki | = | 72 | nM | -7.142668 | MOAD | Ki=72.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc([C@H]3CC[N@H+](C)CC3)c2)c1 | 311.453 | 1.54452 | 56.24 | 4 | 23 | 2 | 3 | 0.900502 |
5fvt | 1.828 | 2,016 | W67 | A | 800 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(CCC[NH+](C)C)c2)c1 | 299.442 | 1.22952 | 56.24 | 7 | 22 | 2 | 3 | 0.808351 |
5fvt | 1.828 | 2,016 | W67 | B | 800 | ki | = | 25 | nM | -7.60206 | MOAD | Ki=25.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(CCC[NH+](C)C)c2)c1 | 299.442 | 1.22952 | 56.24 | 7 | 22 | 2 | 3 | 0.808351 |
5fvu | 2.224 | 2,016 | W64 | A | 800 | ki | = | 84 | nM | -7.075721 | MOAD | Ki=84.0nM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(N3CC[NH+](C)CC3)c2)c1 | 312.441 | 0.48712 | 59.48 | 4 | 23 | 2 | 4 | 0.862439 |
5fvu | 2.224 | 2,016 | W64 | B | 800 | ki | = | 84 | nM | -7.075721 | MOAD | Ki=84.0nM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(N3CC[NH+](C)CC3)c2)c1 | 312.441 | 0.48712 | 59.48 | 4 | 23 | 2 | 4 | 0.862439 |
5fvv | 2.05 | 2,016 | H65 | A | 800 | ki | = | 89 | nM | -7.05061 | MOAD | Ki=89.0nM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc([C@H]3CC[N@H+](C)CC3)c2)c1 | 311.453 | 1.54452 | 56.24 | 4 | 23 | 2 | 3 | 0.900502 |
5fvv | 2.05 | 2,016 | H65 | B | 800 | ki | = | 89 | nM | -7.05061 | MOAD | Ki=89.0nM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc([C@H]3CC[N@H+](C)CC3)c2)c1 | 311.453 | 1.54452 | 56.24 | 4 | 23 | 2 | 3 | 0.900502 |
5fvw | 2.2 | 2,016 | W66 | A | 800 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCCc1cncc(CCc2cc(C)cc(N)n2)c1 | 285.415 | 1.27822 | 68.41 | 7 | 21 | 2 | 3 | 0.753006 |
5fvw | 2.2 | 2,016 | W66 | B | 800 | ki | = | 13 | nM | -7.886057 | MOAD | Ki=13.0nM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCCc1cncc(CCc2cc(C)cc(N)n2)c1 | 285.415 | 1.27822 | 68.41 | 7 | 21 | 2 | 3 | 0.753006 |
5fvx | 2.3 | 2,016 | W67 | A | 800 | ki | = | 37 | nM | -7.431798 | MOAD | Ki=37.0nM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(CCC[NH+](C)C)c2)c1 | 299.442 | 1.22952 | 56.24 | 7 | 22 | 2 | 3 | 0.808351 |
5fvx | 2.3 | 2,016 | W67 | B | 800 | ki | = | 37 | nM | -7.431798 | MOAD | Ki=37.0nM | P29475,P29475 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(CCC[NH+](C)C)c2)c1 | 299.442 | 1.22952 | 56.24 | 7 | 22 | 2 | 3 | 0.808351 |
5fvy | 2.098 | 2,016 | W64 | A | 800 | ki | >= | 30,000 | nM | -4.522879 | BindingDB | Ki=>30000nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | Cc1cc(N)nc(CCc2cncc(N3CC[NH+](C)CC3)c2)c1 | 312.441 | 0.48712 | 59.48 | 4 | 23 | 2 | 4 | 0.862439 |
5fvy | 2.098 | 2,016 | W64 | B | 800 | ki | >= | 30,000 | nM | -4.522879 | BindingDB | Ki=>30000nM | P29473,P29473 | NITRIC OXIDE SYNTHASE, ENDOTHELIAL,NITRIC OXIDE SYNTHASE, ENDOTHELIAL | Cc1cc(N)nc(CCc2cncc(N3CC[NH+](C)CC3)c2)c1 | 312.441 | 0.48712 | 59.48 | 4 | 23 | 2 | 4 | 0.862439 |
5fvz | 2.048 | 2,016 | W67 | A | 800 | ki | = | 16,637 | nM | -4.778925 | MOAD | Ki=16637.0nM | P29473,P29473 | ENDOTHELIAL NITRIC OXIDE SYNTHASE,ENDOTHELIAL NITRIC OXIDE SYNTHASE | Cc1cc(N)nc(CCc2cncc(CCC[NH+](C)C)c2)c1 | 299.442 | 1.22952 | 56.24 | 7 | 22 | 2 | 3 | 0.808351 |
5fvz | 2.048 | 2,016 | W67 | B | 800 | ki | = | 16,637 | nM | -4.778925 | MOAD | Ki=16637.0nM | P29473,P29473 | ENDOTHELIAL NITRIC OXIDE SYNTHASE,ENDOTHELIAL NITRIC OXIDE SYNTHASE | Cc1cc(N)nc(CCc2cncc(CCC[NH+](C)C)c2)c1 | 299.442 | 1.22952 | 56.24 | 7 | 22 | 2 | 3 | 0.808351 |
5fw0 | 1.8 | 2,016 | W30 | A | 800 | ki | = | 1,768 | nM | -5.752518 | MOAD | Ki=1768.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.406 | 2.23502 | 64.27 | 7 | 22 | 1 | 5 | 0.849279 |
5fw0 | 1.8 | 2,016 | W30 | B | 800 | ki | = | 1,768 | nM | -5.752518 | MOAD | Ki=1768.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | COCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.406 | 2.23502 | 64.27 | 7 | 22 | 1 | 5 | 0.849279 |
5fwa | 1.8 | 2,016 | J7C | A | 1446 | ic50 | = | 16.3 | uM | -4.787812 | MOAD | ic50=16.3uM | Q3UKX1 | PROTEIN ARGININE N-METHYLTRANSFERASE 2 | NC(=[NH2+])NCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 323.337 | -3.9188 | 182.95 | 4 | 23 | 6 | 8 | 0.241536 |
5fwj | 2.1 | 2,016 | MMK | A | 1775 | ki | = | 0.0061 | uM | -8.21467 | MOAD | Ki=0.0061uM | P41229 | HISTONE DEMETHYLASE JARID1C | CCN(C=CN(C)C)C(=O)C[NH2+]Cc1cc(C(=O)[O-])ccn1 | 306.366 | -1.6102 | 93.18 | 8 | 22 | 1 | 5 | 0.623583 |
5fwj | 2.1 | 2,016 | MMK | B | 1775 | ki | = | 0.0061 | uM | -8.21467 | MOAD | Ki=0.0061uM | P41229 | HISTONE DEMETHYLASE JARID1C | CCN(C=CN(C)C)C(=O)C[NH2+]Cc1cc(C(=O)[O-])ccn1 | 306.366 | -1.6102 | 93.18 | 8 | 22 | 1 | 5 | 0.623583 |
5fwr | 2.13 | 2,016 | 3X8 | A | 182 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | P08191 | FimH | OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | 332.352 | 0.5323 | 99.38 | 4 | 24 | 4 | 6 | 0.651904 |
5fwr | 2.13 | 2,016 | 3X8 | B | 182 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | P08191 | FimH | OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | 332.352 | 0.5323 | 99.38 | 4 | 24 | 4 | 6 | 0.651904 |
5fwr | 2.13 | 2,016 | 3X8 | C | 182 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | P08191 | FimH | OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | 332.352 | 0.5323 | 99.38 | 4 | 24 | 4 | 6 | 0.651904 |
5fwr | 2.13 | 2,016 | 3X8 | D | 182 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | P08191 | FimH | OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | 332.352 | 0.5323 | 99.38 | 4 | 24 | 4 | 6 | 0.651904 |
5fwr | 2.13 | 2,016 | 3X8 | E | 182 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | P08191 | FimH | OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | 332.352 | 0.5323 | 99.38 | 4 | 24 | 4 | 6 | 0.651904 |
5fwr | 2.13 | 2,016 | 3X8 | F | 182 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | P08191 | FimH | OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | 332.352 | 0.5323 | 99.38 | 4 | 24 | 4 | 6 | 0.651904 |
5fwr | 2.13 | 2,016 | 3X8 | G | 182 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | P08191 | FimH | OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | 332.352 | 0.5323 | 99.38 | 4 | 24 | 4 | 6 | 0.651904 |
5fwr | 2.13 | 2,016 | 3X8 | H | 182 | kd | = | 17.7 | nM | -7.752027 | MOAD | Kd=17.7nM | P08191 | FimH | OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O | 332.352 | 0.5323 | 99.38 | 4 | 24 | 4 | 6 | 0.651904 |
5fxq | 2.3 | 2,016 | GD5 | A | 2287 | ic50 | = | 55 | nM | -7.259637 | BindingDB | IC50=55nM | P08069 | INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR | Cc1c(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cnn1C1CC[NH2+]CC1 | 409.905 | 2.59152 | 89.54 | 4 | 29 | 2 | 7 | 0.540401 |
5fxr | 2.4 | 2,016 | 8LN | A | 2284 | ic50 | = | 38 | nM | -7.420216 | BindingDB | IC50=38nM | P08069 | INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR | Cc1nn(C2CC[NH2+]CC2)cc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1 | 409.905 | 2.59152 | 89.54 | 4 | 29 | 2 | 7 | 0.540401 |
5g01 | 1.4 | 2,016 | OE2 | A | 1263 | ki | = | 88 | nM | -7.055517 | BindingDB | Ki=88nM | P00918 | CARBONIC ANHYDRASE 2 | NS(=O)(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO | 380.22 | -0.0679 | 142.08 | 6 | 21 | 4 | 6 | 0.310551 |
5g03 | 1.35 | 2,016 | OE2 | A | 1263 | ki | = | 88 | nM | -7.055517 | BindingDB | Ki=88nM | P00918 | CARBONIC ANHYDRASE 2 | NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O | 380.22 | -0.0679 | 142.08 | 6 | 21 | 4 | 6 | 0.310551 |
5g0g | 1.499 | 2,016 | TSN | A | 1427 | ic50 | = | 5.45 | nM | -8.263603 | MOAD | ic50=5.45nM | F8W4B7 | HDAC6 | CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
5g0h | 1.6 | 2,016 | E1Z | A | 1801 | ic50 | = | 9.88 | nM | -8.005243 | MOAD | ic50=9.88nM | F8W4B7 | HDAC6 | CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1 | 302.374 | 2.5793 | 69.64 | 6 | 22 | 2 | 4 | 0.278512 |
5g0n | 1.936 | 2,016 | EXI | A | 800 | ki | = | 139.4 | nM | -6.855737 | MOAD | Ki=139.4nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
5g0n | 1.936 | 2,016 | EXI | B | 800 | ki | = | 139.4 | nM | -6.855737 | MOAD | Ki=139.4nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | C[NH2+]CCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1 | 300.43 | 0.78182 | 71.65 | 7 | 22 | 2 | 4 | 0.792587 |
5g0o | 1.85 | 2,016 | W64 | A | 800 | ki | = | 748 | nM | -6.126098 | MOAD | Ki=748.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(N3CC[NH+](C)CC3)c2)c1 | 312.441 | 0.48712 | 59.48 | 4 | 23 | 2 | 4 | 0.862439 |
5g0o | 1.85 | 2,016 | W64 | B | 800 | ki | = | 748 | nM | -6.126098 | MOAD | Ki=748.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(N3CC[NH+](C)CC3)c2)c1 | 312.441 | 0.48712 | 59.48 | 4 | 23 | 2 | 4 | 0.862439 |
5g0p | 2.1 | 2,016 | W67 | A | 800 | ki | = | 108 | nM | -6.966576 | MOAD | Ki=108.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(CCC[NH+](C)C)c2)c1 | 299.442 | 1.22952 | 56.24 | 7 | 22 | 2 | 3 | 0.808351 |
5g0p | 2.1 | 2,016 | W67 | B | 800 | ki | = | 108 | nM | -6.966576 | MOAD | Ki=108.0nM | P29476,P29476 | NITRIC OXIDE SYNTHASE, BRAIN,NITRIC OXIDE SYNTHASE, BRAIN | Cc1cc(N)nc(CCc2cncc(CCC[NH+](C)C)c2)c1 | 299.442 | 1.22952 | 56.24 | 7 | 22 | 2 | 3 | 0.808351 |
5g0s | 1.74 | 2,016 | EEH | B | 1271 | ic50 | = | 0.065 | uM | -7.187087 | MOAD | ic50=0.065uM | P9WGR1,P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CNC(=O)CN1CCN(C(=O)C[C@H]2CC[C@@H](NC(=O)Cc3sc4ccccc4c3C)CC2)[C@@H](Cc2ccccc2)C1=O | 588.774 | 3.84542 | 98.82 | 9 | 42 | 2 | 5 | 0.396923 |
5g0s | 1.74 | 2,016 | EEH | C | 1271 | ic50 | = | 0.065 | uM | -7.187087 | MOAD | ic50=0.065uM | P9WGR1,P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CNC(=O)CN1CCN(C(=O)C[C@H]2CC[C@@H](NC(=O)Cc3sc4ccccc4c3C)CC2)[C@@H](Cc2ccccc2)C1=O | 588.774 | 3.84542 | 98.82 | 9 | 42 | 2 | 5 | 0.396923 |
5g0t | 1.54 | 2,016 | S72 | A | 1271 | ic50 | = | 0.057 | uM | -7.244125 | MOAD | ic50=0.057uM | P9WGR1,P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]1CC[C@@H](NC(=O)c2nnn(Cc3ccccc3)c2C)CC1 | 534.636 | 3.22742 | 109.22 | 10 | 39 | 2 | 6 | 0.415226 |
5g0t | 1.54 | 2,016 | S72 | B | 1271 | ic50 | = | 0.057 | uM | -7.244125 | MOAD | ic50=0.057uM | P9WGR1,P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]1CC[C@@H](NC(=O)c2nnn(Cc3ccccc3)c2C)CC1 | 534.636 | 3.22742 | 109.22 | 10 | 39 | 2 | 6 | 0.415226 |
5g0t | 1.54 | 2,016 | S72 | C | 1271 | ic50 | = | 0.057 | uM | -7.244125 | MOAD | ic50=0.057uM | P9WGR1,P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]1CC[C@@H](NC(=O)c2nnn(Cc3ccccc3)c2C)CC1 | 534.636 | 3.22742 | 109.22 | 10 | 39 | 2 | 6 | 0.415226 |
5g0t | 1.54 | 2,016 | S72 | D | 1271 | ic50 | = | 0.057 | uM | -7.244125 | MOAD | ic50=0.057uM | P9WGR1,P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]1CC[C@@H](NC(=O)c2nnn(Cc3ccccc3)c2C)CC1 | 534.636 | 3.22742 | 109.22 | 10 | 39 | 2 | 6 | 0.415226 |
5g0u | 1.73 | 2,016 | 9CV | A | 302 | ic50 | = | 0.297 | uM | -6.527244 | MOAD | ic50=0.297uM | P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CNC(=O)c1cnc(NC2CCN(c3ccccn3)CC2)c(NCc2ccc(F)c(Oc3ccccc3)c2)c1 | 526.616 | 5.4606 | 91.41 | 9 | 39 | 3 | 7 | 0.266766 |
5g0u | 1.73 | 2,016 | 9CV | D | 302 | ic50 | = | 0.297 | uM | -6.527244 | MOAD | ic50=0.297uM | P9WGR1,P9WGR1 | ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH],ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH] | CNC(=O)c1cnc(NC2CCN(c3ccccn3)CC2)c(NCc2ccc(F)c(Oc3ccccc3)c2)c1 | 526.616 | 5.4606 | 91.41 | 9 | 39 | 3 | 7 | 0.266766 |
5g0v | 1.79 | 2,016 | JDD | B | 1271 | ic50 | = | 5.917 | uM | -5.227898 | MOAD | ic50=5.917uM | P9WGR1 | ENOYL-ACYL CARRIER PROTEIN REDUCTASE | CNC(=O)CN(C(=O)Cc1ccc(-n2cccn2)cc1)C1CCN(c2ccccn2)CC1 | 432.528 | 2.0534 | 83.36 | 7 | 32 | 1 | 6 | 0.617932 |
5g0w | 1.79 | 2,016 | 9NU | B | 1271 | ic50 | = | 16.3 | uM | -4.787812 | MOAD | ic50=16.3uM | P9WGR1 | ENOYL-ACYL CARRIER PROTEIN REDUCTASE | CNC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](NC(=O)c2ccc(Cn3cccn3)cc2)[C@@H](C)OC(C)(C)C)CN1C(=O)c1ccccc1 | 588.709 | 2.3789 | 134.66 | 10 | 43 | 3 | 7 | 0.333044 |
5g0w | 1.79 | 2,016 | 9NU | C | 1271 | ic50 | = | 16.3 | uM | -4.787812 | MOAD | ic50=16.3uM | P9WGR1 | ENOYL-ACYL CARRIER PROTEIN REDUCTASE | CNC(=O)[C@@H]1C[C@H](NC(=O)[C@@H](NC(=O)c2ccc(Cn3cccn3)cc2)[C@@H](C)OC(C)(C)C)CN1C(=O)c1ccccc1 | 588.709 | 2.3789 | 134.66 | 10 | 43 | 3 | 7 | 0.333044 |
5g10 | 1.71 | 2,016 | 6DK | A | 1375 | ic50 | = | 9.7 | nM | -8.013228 | MOAD | ic50=9.7nM | Q9HXM1,Q9HXM1 | HDAH,HDAH | O=C(CCCCCCC(O)(O)C(F)(F)F)Nc1ccccc1 | 319.323 | 3.2089 | 69.56 | 8 | 22 | 3 | 3 | 0.508903 |
5g10 | 1.71 | 2,016 | 6DK | B | 1381 | ic50 | = | 9.7 | nM | -8.013228 | MOAD | ic50=9.7nM | Q9HXM1,Q9HXM1 | HDAH,HDAH | O=C(CCCCCCC(O)(O)C(F)(F)F)Nc1ccccc1 | 319.323 | 3.2089 | 69.56 | 8 | 22 | 3 | 3 | 0.508903 |
5g11 | 2.48 | 2,016 | 7H1 | A | 1372 | ic50 | = | 62 | nM | -7.207608 | MOAD | ic50=62.0nM | Q9HXM1,Q9HXM1 | HDAH,HDAH | O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1 | 480.205 | 3.9423 | 78.43 | 8 | 31 | 3 | 3 | 0.299884 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.