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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
4i7m | 1.48 | 2,013 | 2LP | B | 202 | kd | = | 0.000072 | M | -4.143015 | MOAD | Ka=13900.0M^-1 | P00720 | Lysozyme | C=CCc1ccccc1O | 134.178 | 2.1207 | 20.23 | 2 | 10 | 1 | 1 | 0.614084 |
4i7p | 1.6 | 2,013 | ES3 | A | 202 | kd | = | 0.000317 | M | -3.498999 | MOAD | Ka=3155.0M^-1 | P00720 | Lysozyme | Brc1c[nH]cn1 | 146.975 | 1.1722 | 28.68 | 0 | 6 | 1 | 1 | 0.585674 |
4i7p | 1.6 | 2,013 | ES3 | B | 202 | kd | = | 0.000317 | M | -3.498999 | MOAD | Ka=3155.0M^-1 | P00720 | Lysozyme | Brc1c[nH]cn1 | 146.975 | 1.1722 | 28.68 | 0 | 6 | 1 | 1 | 0.585674 |
4i89 | 1.69 | 2,013 | 1FL | A | 201 | kd | = | 407 | nM | -6.390406 | BindingDB | IC50=12000nM,Kd=407nM,EC50=5600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
4i89 | 1.69 | 2,013 | 1FL | B | 201 | kd | = | 407 | nM | -6.390406 | BindingDB | IC50=12000nM,Kd=407nM,EC50=5600nM | P02766,P02766 | Transthyretin,Transthyretin | O=C([O-])c1cc(-c2ccc(F)cc2F)ccc1O | 249.192 | 1.7009 | 60.36 | 2 | 18 | 1 | 3 | 0.880718 |
4i8v | 2.6 | 2,013 | BHF | A | 602 | ki | = | 45 | nM | -7.346787 | BindingDB | IC50=>10000nM,Ki=45nM,EC50=3200nM | P04798 | Cytochrome P450 1A1 | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 | 272.303 | 4.6132 | 30.21 | 1 | 21 | 0 | 2 | 0.473442 |
4i8v | 2.6 | 2,013 | BHF | B | 602 | ki | = | 45 | nM | -7.346787 | BindingDB | IC50=>10000nM,Ki=45nM,EC50=3200nM | P04798 | Cytochrome P450 1A1 | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 | 272.303 | 4.6132 | 30.21 | 1 | 21 | 0 | 2 | 0.473442 |
4i8v | 2.6 | 2,013 | BHF | C | 601 | ki | = | 45 | nM | -7.346787 | BindingDB | IC50=>10000nM,Ki=45nM,EC50=3200nM | P04798 | Cytochrome P450 1A1 | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 | 272.303 | 4.6132 | 30.21 | 1 | 21 | 0 | 2 | 0.473442 |
4i8v | 2.6 | 2,013 | BHF | D | 601 | ki | = | 45 | nM | -7.346787 | BindingDB | IC50=>10000nM,Ki=45nM,EC50=3200nM | P04798 | Cytochrome P450 1A1 | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 | 272.303 | 4.6132 | 30.21 | 1 | 21 | 0 | 2 | 0.473442 |
4i8w | 1.96 | 2,013 | G07 | B | 300 | ki | = | 12.7 | pM | -10.896196 | MOAD | Ki=12.7pM | P0C6F2,P0C6F2 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(C(=O)[O-])cc1 | 575.66 | 1.1566 | 154.53 | 12 | 40 | 2 | 9 | 0.379329 |
4i8x | 2.23 | 2,013 | 6P3 | A | 401 | kd | = | 2,300 | uM | -2.638272 | MOAD | Kd=2300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])c1ccc(-c2ccccc2)nc1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
4i8x | 2.23 | 2,013 | 6P3 | B | 401 | kd | = | 2,300 | uM | -2.638272 | MOAD | Kd=2300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])c1ccc(-c2ccccc2)nc1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
4i8x | 2.23 | 2,013 | 6P3 | C | 401 | kd | = | 2,300 | uM | -2.638272 | MOAD | Kd=2300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])c1ccc(-c2ccccc2)nc1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
4i8x | 2.23 | 2,013 | 6P3 | D | 401 | kd | = | 2,300 | uM | -2.638272 | MOAD | Kd=2300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])c1ccc(-c2ccccc2)nc1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
4i8x | 2.23 | 2,013 | 6P3 | E | 401 | kd | = | 2,300 | uM | -2.638272 | MOAD | Kd=2300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])c1ccc(-c2ccccc2)nc1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
4i8x | 2.23 | 2,013 | 6P3 | F | 401 | kd | = | 2,300 | uM | -2.638272 | MOAD | Kd=2300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])c1ccc(-c2ccccc2)nc1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
4i8x | 2.23 | 2,013 | 6P3 | G | 401 | kd | = | 2,300 | uM | -2.638272 | MOAD | Kd=2300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])c1ccc(-c2ccccc2)nc1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
4i8x | 2.23 | 2,013 | 6P3 | H | 401 | kd | = | 2,300 | uM | -2.638272 | MOAD | Kd=2300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])c1ccc(-c2ccccc2)nc1 | 198.201 | 1.1121 | 53.02 | 2 | 15 | 0 | 3 | 0.725933 |
4i8z | 1.75 | 2,013 | G08 | A | 101 | ki | = | 8.9 | pM | -11.05061 | MOAD | Ki=8.9pM | P0C6F2,P0C6F2 | Protease,Protease | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(C(N)=O)cc1 | 575.684 | 1.892 | 157.49 | 12 | 40 | 3 | 8 | 0.346296 |
4i91 | 2.0 | 2,013 | TMH | A | 506 | kd | = | 0.22 | uM | -6.657577 | MOAD | Kd=0.22uM | P20813 | Cytochrome P450 2B6 | CC1=CC[C@@H]2C[C@H]1C2(C)C | 136.238 | 2.9987 | 0 | 0 | 10 | 0 | 0 | 0.448983 |
4i9h | 2.17 | 2,013 | 1E4 | A | 401 | kd | = | 0.068 | uM | -7.167491 | MOAD | Kd=0.068uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 746.122 | 0.3039 | 243.75 | 17 | 51 | 5 | 15 | 0.091332 |
4i9h | 2.17 | 2,013 | 1E4 | B | 401 | kd | = | 0.068 | uM | -7.167491 | MOAD | Kd=0.068uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 746.122 | 0.3039 | 243.75 | 17 | 51 | 5 | 15 | 0.091332 |
4i9h | 2.17 | 2,013 | 1E4 | C | 401 | kd | = | 0.068 | uM | -7.167491 | MOAD | Kd=0.068uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 746.122 | 0.3039 | 243.75 | 17 | 51 | 5 | 15 | 0.091332 |
4i9h | 2.17 | 2,013 | 1E4 | D | 401 | kd | = | 0.068 | uM | -7.167491 | MOAD | Kd=0.068uM | P13491,P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 746.122 | 0.3039 | 243.75 | 17 | 51 | 5 | 15 | 0.091332 |
4i9h | 2.17 | 2,013 | 1E4 | E | 401 | kd | = | 0.068 | uM | -7.167491 | MOAD | Kd=0.068uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 746.122 | 0.3039 | 243.75 | 17 | 51 | 5 | 15 | 0.091332 |
4i9h | 2.17 | 2,013 | 1E4 | F | 401 | kd | = | 0.068 | uM | -7.167491 | MOAD | Kd=0.068uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 746.122 | 0.3039 | 243.75 | 17 | 51 | 5 | 15 | 0.091332 |
4i9h | 2.17 | 2,013 | 1E4 | G | 401 | kd | = | 0.068 | uM | -7.167491 | MOAD | Kd=0.068uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 746.122 | 0.3039 | 243.75 | 17 | 51 | 5 | 15 | 0.091332 |
4i9h | 2.17 | 2,013 | 1E4 | H | 401 | kd | = | 0.068 | uM | -7.167491 | MOAD | Kd=0.068uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)[O-])cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 746.122 | 0.3039 | 243.75 | 17 | 51 | 5 | 15 | 0.091332 |
4i9i | 2.4 | 2,013 | 1DY | A | 1402 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | O95271 | Tankyrase-1 | COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 | 442.475 | 3.7553 | 113.18 | 7 | 33 | 3 | 5 | 0.403399 |
4i9i | 2.4 | 2,013 | 1DY | B | 1402 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | O95271 | Tankyrase-1 | COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 | 442.475 | 3.7553 | 113.18 | 7 | 33 | 3 | 5 | 0.403399 |
4i9i | 2.4 | 2,013 | 1DY | C | 1402 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | O95271 | Tankyrase-1 | COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 | 442.475 | 3.7553 | 113.18 | 7 | 33 | 3 | 5 | 0.403399 |
4i9i | 2.4 | 2,013 | 1DY | D | 1402 | ic50 | = | 0.008 | uM | -8.09691 | MOAD | ic50=0.008uM | O95271 | Tankyrase-1 | COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 | 442.475 | 3.7553 | 113.18 | 7 | 33 | 3 | 5 | 0.403399 |
4i9n | 2.35 | 2,013 | 1E5 | A | 402 | kd | = | 1,300 | uM | -2.886057 | MOAD | Kd=1300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])COc1cc(F)cc(-c2ccc(C(=O)[O-])cn2)c1 | 289.218 | -0.6201 | 102.38 | 5 | 21 | 0 | 6 | 0.726513 |
4i9n | 2.35 | 2,013 | 1E6 | A | 401 | kd | = | 360 | uM | -3.443697 | MOAD | Kd=360.0uM | P13491 | L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 441.869 | 0.5699 | 141.04 | 10 | 29 | 3 | 9 | 0.450872 |
4i9n | 2.35 | 2,013 | 1E5 | B | 402 | kd | = | 1,300 | uM | -2.886057 | MOAD | Kd=1300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])COc1cc(F)cc(-c2ccc(C(=O)[O-])cn2)c1 | 289.218 | -0.6201 | 102.38 | 5 | 21 | 0 | 6 | 0.726513 |
4i9n | 2.35 | 2,013 | 1E6 | B | 401 | kd | = | 360 | uM | -3.443697 | MOAD | Kd=360.0uM | P13491 | L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 441.869 | 0.5699 | 141.04 | 10 | 29 | 3 | 9 | 0.450872 |
4i9n | 2.35 | 2,013 | 1E5 | C | 402 | kd | = | 1,300 | uM | -2.886057 | MOAD | Kd=1300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])COc1cc(F)cc(-c2ccc(C(=O)[O-])cn2)c1 | 289.218 | -0.6201 | 102.38 | 5 | 21 | 0 | 6 | 0.726513 |
4i9n | 2.35 | 2,013 | 1E6 | C | 401 | kd | = | 360 | uM | -3.443697 | MOAD | Kd=360.0uM | P13491 | L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 441.869 | 0.5699 | 141.04 | 10 | 29 | 3 | 9 | 0.450872 |
4i9n | 2.35 | 2,013 | 1E6 | D | 401 | kd | = | 360 | uM | -3.443697 | MOAD | Kd=360.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 441.869 | 0.5699 | 141.04 | 10 | 29 | 3 | 9 | 0.450872 |
4i9n | 2.35 | 2,013 | 1E5 | D | 402 | kd | = | 1,300 | uM | -2.886057 | MOAD | Kd=1300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])COc1cc(F)cc(-c2ccc(C(=O)[O-])cn2)c1 | 289.218 | -0.6201 | 102.38 | 5 | 21 | 0 | 6 | 0.726513 |
4i9n | 2.35 | 2,013 | 1E5 | E | 402 | kd | = | 1,300 | uM | -2.886057 | MOAD | Kd=1300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])COc1cc(F)cc(-c2ccc(C(=O)[O-])cn2)c1 | 289.218 | -0.6201 | 102.38 | 5 | 21 | 0 | 6 | 0.726513 |
4i9n | 2.35 | 2,013 | 1E6 | E | 401 | kd | = | 360 | uM | -3.443697 | MOAD | Kd=360.0uM | P13491 | L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 441.869 | 0.5699 | 141.04 | 10 | 29 | 3 | 9 | 0.450872 |
4i9n | 2.35 | 2,013 | 1E5 | F | 402 | kd | = | 1,300 | uM | -2.886057 | MOAD | Kd=1300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])COc1cc(F)cc(-c2ccc(C(=O)[O-])cn2)c1 | 289.218 | -0.6201 | 102.38 | 5 | 21 | 0 | 6 | 0.726513 |
4i9n | 2.35 | 2,013 | 1E6 | F | 401 | kd | = | 360 | uM | -3.443697 | MOAD | Kd=360.0uM | P13491 | L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 441.869 | 0.5699 | 141.04 | 10 | 29 | 3 | 9 | 0.450872 |
4i9n | 2.35 | 2,013 | 1E5 | G | 402 | kd | = | 1,300 | uM | -2.886057 | MOAD | Kd=1300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])COc1cc(F)cc(-c2ccc(C(=O)[O-])cn2)c1 | 289.218 | -0.6201 | 102.38 | 5 | 21 | 0 | 6 | 0.726513 |
4i9n | 2.35 | 2,013 | 1E6 | G | 401 | kd | = | 360 | uM | -3.443697 | MOAD | Kd=360.0uM | P13491 | L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 441.869 | 0.5699 | 141.04 | 10 | 29 | 3 | 9 | 0.450872 |
4i9n | 2.35 | 2,013 | 1E6 | H | 401 | kd | = | 360 | uM | -3.443697 | MOAD | Kd=360.0uM | P13491 | L-lactate dehydrogenase A chain | COc1cc(OC[C@@H](O)CO)c(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 441.869 | 0.5699 | 141.04 | 10 | 29 | 3 | 9 | 0.450872 |
4i9n | 2.35 | 2,013 | 1E5 | H | 402 | kd | = | 1,300 | uM | -2.886057 | MOAD | Kd=1300.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | O=C([O-])COc1cc(F)cc(-c2ccc(C(=O)[O-])cn2)c1 | 289.218 | -0.6201 | 102.38 | 5 | 21 | 0 | 6 | 0.726513 |
4i9u | 2.5 | 2,013 | 1E7 | A | 401 | kd | = | 137 | uM | -3.863279 | MOAD | Kd=137.0uM | P13491 | L-lactate dehydrogenase A chain | COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 351.791 | 1.8379 | 91.35 | 6 | 23 | 1 | 6 | 0.79833 |
4i9u | 2.5 | 2,013 | 1E7 | B | 401 | kd | = | 137 | uM | -3.863279 | MOAD | Kd=137.0uM | P13491 | L-lactate dehydrogenase A chain | COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 351.791 | 1.8379 | 91.35 | 6 | 23 | 1 | 6 | 0.79833 |
4i9u | 2.5 | 2,013 | 1E7 | C | 401 | kd | = | 137 | uM | -3.863279 | MOAD | Kd=137.0uM | P13491 | L-lactate dehydrogenase A chain | COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 351.791 | 1.8379 | 91.35 | 6 | 23 | 1 | 6 | 0.79833 |
4i9u | 2.5 | 2,013 | 1E7 | D | 401 | kd | = | 137 | uM | -3.863279 | MOAD | Kd=137.0uM | P13491,P13491 | L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain | COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 351.791 | 1.8379 | 91.35 | 6 | 23 | 1 | 6 | 0.79833 |
4i9u | 2.5 | 2,013 | 1E7 | E | 401 | kd | = | 137 | uM | -3.863279 | MOAD | Kd=137.0uM | P13491 | L-lactate dehydrogenase A chain | COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 351.791 | 1.8379 | 91.35 | 6 | 23 | 1 | 6 | 0.79833 |
4i9u | 2.5 | 2,013 | 1E7 | F | 401 | kd | = | 137 | uM | -3.863279 | MOAD | Kd=137.0uM | P13491 | L-lactate dehydrogenase A chain | COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 351.791 | 1.8379 | 91.35 | 6 | 23 | 1 | 6 | 0.79833 |
4i9u | 2.5 | 2,013 | 1E7 | G | 401 | kd | = | 137 | uM | -3.863279 | MOAD | Kd=137.0uM | P13491 | L-lactate dehydrogenase A chain | COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 351.791 | 1.8379 | 91.35 | 6 | 23 | 1 | 6 | 0.79833 |
4i9u | 2.5 | 2,013 | 1E7 | H | 401 | kd | = | 137 | uM | -3.863279 | MOAD | Kd=137.0uM | P13491 | L-lactate dehydrogenase A chain | COc1ccc(Cl)cc1NC(=O)CSc1ccc(C(=O)[O-])cn1 | 351.791 | 1.8379 | 91.35 | 6 | 23 | 1 | 6 | 0.79833 |
4i9z | 2.08 | 2,014 | 5BA | A | 901 | ic50 | = | 18.2 | nM | -7.739929 | MOAD | ic50=18.2nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCOc1ccc(C(=O)C[NH+]2CCN(C)CC2)cc1-c1nc(C(C)C)c(Br)c(=O)[nH]1 | 492.438 | 2.1246 | 79.73 | 8 | 31 | 2 | 5 | 0.552467 |
4ia0 | 2.17 | 2,014 | 5BB | A | 901 | ic50 | = | 77 | nM | -7.113509 | MOAD | ic50=77.0nM | O76074 | cGMP-specific 3',5'-cyclic phosphodiesterase | CCCCCCCCc1nc(-c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2OCC)[nH]c(=O)c1Br | 570.574 | 3.0201 | 96.8 | 12 | 35 | 2 | 5 | 0.382837 |
4ia9 | 1.66 | 2,012 | IA9 | A | 401 | kd | = | 380 | nM | -6.420216 | BindingDB | Kd=380nM,IC50=339nM | P61964 | WD repeat-containing protein 5 | Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CC[NH+](C)CC2)c1Cl | 407.853 | 2.28272 | 79.92 | 4 | 28 | 2 | 4 | 0.601656 |
4ib6 | 2.2 | 2,013 | DAO | A | 201 | kd | = | 0.000004 | M | -5.394452 | MOAD | Ka=248000.0M^-1 | P02754 | Beta-lactoglobulin | CCCCCCCCCCCC(=O)[O-] | 199.314 | 2.6572 | 40.13 | 10 | 14 | 0 | 2 | 0.507393 |
4ibb | 1.752 | 2,014 | 1DK | A | 401 | kd | = | 270.7 | uM | -3.567512 | MOAD | Kd=270.7uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | Cc1cc(C)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(CC(=O)[O-])cc2)cc1C | 460.531 | 3.74866 | 97.74 | 6 | 33 | 1 | 6 | 0.565252 |
4ibb | 1.752 | 2,014 | 1DK | B | 401 | kd | = | 270.7 | uM | -3.567512 | MOAD | Kd=270.7uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | Cc1cc(C)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(CC(=O)[O-])cc2)cc1C | 460.531 | 3.74866 | 97.74 | 6 | 33 | 1 | 6 | 0.565252 |
4ibc | 1.745 | 2,014 | 12G | A | 401 | kd | = | 1,049 | uM | -2.979225 | MOAD | Kd=1049.0uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccccc2Cl)cc1 | 481.311 | 4.0687 | 97.74 | 6 | 33 | 1 | 5 | 0.535786 |
4ibc | 1.745 | 2,014 | 12G | B | 401 | kd | = | 1,049 | uM | -2.979225 | MOAD | Kd=1049.0uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccccc2Cl)cc1 | 481.311 | 4.0687 | 97.74 | 6 | 33 | 1 | 5 | 0.535786 |
4ibd | 1.84 | 2,014 | 1DL | A | 401 | kd | = | 214.6 | uM | -3.66837 | MOAD | Kd=214.6uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cc(Br)cs2)cc1C(=O)[O-] | 497.346 | 3.96542 | 97.74 | 5 | 31 | 1 | 6 | 0.538546 |
4ibd | 1.84 | 2,014 | 1DL | B | 401 | kd | = | 214.6 | uM | -3.66837 | MOAD | Kd=214.6uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cc(Br)cs2)cc1C(=O)[O-] | 497.346 | 3.96542 | 97.74 | 5 | 31 | 1 | 6 | 0.538546 |
4ibe | 1.95 | 2,014 | 11Y | A | 401 | kd | = | 70.6 | uM | -4.151195 | MOAD | Kd=70.6uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C(C1=C(O)C(=O)N(c2ccc(Cl)c(C(=O)[O-])c2)[C@H]1c1cc(Br)cs1)c1ccccc1 | 517.764 | 4.3104 | 97.74 | 5 | 31 | 1 | 6 | 0.508733 |
4ibe | 1.95 | 2,014 | 11Y | B | 401 | kd | = | 70.6 | uM | -4.151195 | MOAD | Kd=70.6uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C(C1=C(O)C(=O)N(c2ccc(Cl)c(C(=O)[O-])c2)[C@H]1c1cc(Br)cs1)c1ccccc1 | 517.764 | 4.3104 | 97.74 | 5 | 31 | 1 | 6 | 0.508733 |
4ibf | 2.291 | 2,014 | 1D5 | A | 401 | kd | = | 36.8 | uM | -4.434152 | MOAD | Kd=36.8uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)[C@@H]2c2cc(Br)cs2)cc1 | 537.82 | 4.3008 | 97.74 | 6 | 31 | 1 | 7 | 0.47294 |
4ibf | 2.291 | 2,014 | 1D5 | B | 401 | kd | = | 36.8 | uM | -4.434152 | MOAD | Kd=36.8uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C([O-])Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)[C@@H]2c2cc(Br)cs2)cc1 | 537.82 | 4.3008 | 97.74 | 6 | 31 | 1 | 7 | 0.47294 |
4ibg | 1.413 | 2,014 | 1D6 | A | 401 | kd | = | 108 | uM | -3.966576 | MOAD | Kd=108.0uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | Cc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(CC(=O)[O-])cc3)[C@H]2c2cc(Cl)c3c(c2)OCO3)c1 | 504.902 | 3.45242 | 116.2 | 6 | 36 | 1 | 7 | 0.510901 |
4ibg | 1.413 | 2,014 | 1D6 | B | 401 | kd | = | 108 | uM | -3.966576 | MOAD | Kd=108.0uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | Cc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(CC(=O)[O-])cc3)[C@H]2c2cc(Cl)c3c(c2)OCO3)c1 | 504.902 | 3.45242 | 116.2 | 6 | 36 | 1 | 7 | 0.510901 |
4ibi | 1.473 | 2,014 | 1D8 | A | 401 | kd | = | 73 | uM | -4.136677 | MOAD | Kd=73.0uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)[C@@H]2c2cc(Cl)c3c(c2)OCO3)c1 | 544.845 | 4.2339 | 116.2 | 5 | 38 | 1 | 7 | 0.477739 |
4ibi | 1.473 | 2,014 | 1D8 | B | 401 | kd | = | 73 | uM | -4.136677 | MOAD | Kd=73.0uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)[C@@H]2c2cc(Cl)c3c(c2)OCO3)c1 | 544.845 | 4.2339 | 116.2 | 5 | 38 | 1 | 7 | 0.477739 |
4ibj | 1.54 | 2,014 | 1D9 | A | 401 | kd | = | 47 | uM | -4.327902 | MOAD | Kd=47.0uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc(C(F)(F)F)c2)c1 | 534.388 | 4.8706 | 97.74 | 5 | 38 | 1 | 5 | 0.372269 |
4ibj | 1.54 | 2,014 | 1D9 | B | 401 | kd | = | 47 | uM | -4.327902 | MOAD | Kd=47.0uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc(C(F)(F)F)c2)c1 | 534.388 | 4.8706 | 97.74 | 5 | 38 | 1 | 5 | 0.372269 |
4ibk | 1.85 | 2,014 | 1DE | A | 401 | kd | = | 50.4 | uM | -4.297569 | MOAD | Kd=50.4uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)[C@@H]2c2cc(Cl)c3c(c2)OCO3)c1 | 517.322 | 3.93 | 116.2 | 5 | 34 | 1 | 8 | 0.510181 |
4ibk | 1.85 | 2,014 | 1DE | B | 401 | kd | = | 50.4 | uM | -4.297569 | MOAD | Kd=50.4uM | Q05127,Q05127 | Polymerase cofactor VP35,Polymerase cofactor VP35 | O=C([O-])c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)[C@@H]2c2cc(Cl)c3c(c2)OCO3)c1 | 517.322 | 3.93 | 116.2 | 5 | 34 | 1 | 8 | 0.510181 |
4ibm | 1.8 | 2,013 | IR1 | A | 1301 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | P06213 | Insulin receptor | O=C1N=Nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc21 | 326.319 | 3.6958 | 84.87 | 2 | 25 | 0 | 6 | 0.561976 |
4ibm | 1.8 | 2,013 | IR1 | B | 1301 | ic50 | = | 1.8 | uM | -5.744727 | MOAD | ic50=1.8uM | P06213 | Insulin receptor | O=C1N=Nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc21 | 326.319 | 3.6958 | 84.87 | 2 | 25 | 0 | 6 | 0.561976 |
4icc | 1.752 | 2,014 | 64I | X | 402 | ic50 | = | 1 | uM | -6 | MOAD | ic50=1.0uM | O60218 | Aldo-keto reductase family 1 member B10 | Oc1c(F)c(F)c(-c2c(F)c(F)c(O)c(F)c2F)c(F)c1F | 330.13 | 3.8776 | 40.46 | 1 | 22 | 2 | 2 | 0.615406 |
4ict | 1.8 | 2,013 | 1ED | A | 406 | kd | = | 45.6 | uM | -4.341035 | MOAD | Kd=45.6uM | P9WPP7 | Cytochrome P450 121 | O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1ccccc1 | 310.353 | 1.1606 | 78.43 | 4 | 23 | 3 | 3 | 0.792798 |
4id7 | 3.0 | 2,013 | 1G0 | A | 401 | ic50 | = | 152.6 | nM | -6.816445 | BindingDB | IC50=152.6nM | Q07912 | Activated CDC42 kinase 1 | Nc1nccn2c1c(-c1ccc(Oc3ccccc3)cc1)nc2[C@H]1C[C@@H](O)C1 | 372.428 | 4.0091 | 85.67 | 4 | 28 | 2 | 6 | 0.565271 |
4idn | 2.252 | 2,013 | GNP | A | 501 | kd | = | 5.77 | uM | -5.238824 | MOAD | Kd=5.77uM | Q8WXF7,Q8WXF7 | Atlastin-1,Atlastin-1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
4idn | 2.252 | 2,013 | GNP | B | 501 | kd | = | 5.77 | uM | -5.238824 | MOAD | Kd=5.77uM | Q8WXF7,Q8WXF7 | Atlastin-1,Atlastin-1 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1 | 518.165 | -5.2907 | 313.22 | 8 | 32 | 5 | 17 | 0.203675 |
4idt | 2.4 | 2,013 | T28 | A | 701 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q99558,Q99558 | Mitogen-activated protein kinase kinase kinase 14,Mitogen-activated protein kinase kinase kinase 14 | Nc1ncc2c(n1)-c1c([nH]c3ccc(Br)cc13)CCC2 | 329.201 | 3.4583 | 67.59 | 0 | 20 | 2 | 3 | 0.663639 |
4idt | 2.4 | 2,013 | T28 | B | 701 | ic50 | = | 0.1 | uM | -7 | MOAD | ic50=0.1uM | Q99558,Q99558 | Mitogen-activated protein kinase kinase kinase 14,Mitogen-activated protein kinase kinase kinase 14 | Nc1ncc2c(n1)-c1c([nH]c3ccc(Br)cc13)CCC2 | 329.201 | 3.4583 | 67.59 | 0 | 20 | 2 | 3 | 0.663639 |
4idv | 2.9 | 2,013 | 13V | A | 701 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12 | 366.421 | 2.3547 | 106.28 | 5 | 27 | 3 | 6 | 0.472709 |
4idv | 2.9 | 2,013 | 13V | B | 701 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | Q99558,Q99558 | Mitogen-activated protein kinase kinase kinase 14,Mitogen-activated protein kinase kinase kinase 14 | COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12 | 366.421 | 2.3547 | 106.28 | 5 | 27 | 3 | 6 | 0.472709 |
4idv | 2.9 | 2,013 | 13V | C | 701 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12 | 366.421 | 2.3547 | 106.28 | 5 | 27 | 3 | 6 | 0.472709 |
4idv | 2.9 | 2,013 | 13V | D | 701 | ic50 | = | 20 | nM | -7.69897 | BindingDB | IC50=20nM | Q99558,Q99558 | Mitogen-activated protein kinase kinase kinase 14,Mitogen-activated protein kinase kinase kinase 14 | COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12 | 366.421 | 2.3547 | 106.28 | 5 | 27 | 3 | 6 | 0.472709 |
4idz | 2.46 | 2,013 | OGA | A | 601 | ic50 | = | 44 | uM | -4.356547 | MOAD | ic50=44.0uM | Q9C0B1 | Alpha-ketoglutarate-dependent dioxygenase FTO | O=C([O-])CNC(=O)C(=O)[O-] | 145.07 | -4.3976 | 109.36 | 2 | 10 | 1 | 5 | 0.394313 |
4ie0 | 2.53 | 2,013 | PD2 | A | 603 | ic50 | = | 8,300 | nM | -5.080922 | BindingDB | IC50=8300nM | Q9C0B1 | Alpha-ketoglutarate-dependent dioxygenase FTO | O=C([O-])c1ccnc(C(=O)[O-])c1 | 165.104 | -2.1914 | 93.15 | 2 | 12 | 0 | 5 | 0.495721 |
4ie4 | 2.5048 | 2,013 | 8XQ | A | 603 | ic50 | = | 3.3 | uM | -5.481486 | MOAD | ic50=3.3uM | Q9C0B1 | Alpha-ketoglutarate-dependent dioxygenase FTO | O=C([O-])c1ccc(O)c2ncccc12 | 188.162 | 0.3039 | 73.25 | 1 | 14 | 1 | 4 | 0.698215 |
4ie5 | 1.95 | 2,013 | MD6 | A | 602 | ic50 | = | 15 | uM | -4.823909 | MOAD | ic50=15.0uM | Q9C0B1 | Alpha-ketoglutarate-dependent dioxygenase FTO | O=C([O-])CNC(=O)c1ncccc1O | 195.154 | -1.7331 | 102.35 | 3 | 14 | 2 | 5 | 0.596016 |
4ie6 | 2.5036 | 2,013 | UN9 | A | 602 | ic50 | = | 2.8 | uM | -5.552842 | MOAD | ic50=2.8uM | Q9C0B1 | Alpha-ketoglutarate-dependent dioxygenase FTO | O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O | 279.659 | 0.0735 | 102.35 | 3 | 19 | 2 | 5 | 0.774373 |
4ieh | 2.1 | 2,013 | 1E9 | A | 201 | kd | = | 14 | nM | -7.853872 | MOAD | Kd=14.0nM | null | null | C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-] | 876.527 | 4.3551 | 159.96 | 15 | 59 | 4 | 9 | 0.068191 |
4ifn | 2.4 | 2,013 | 12O | X | 701 | kd | = | 700,000 | nM | -3.154902 | BindingDB | Kd=700000nM | Q14145 | kelch-like ECH-associated protein 1 | O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O | 445.495 | 1.9649 | 97.82 | 4 | 33 | 0 | 5 | 0.670468 |
4ige | 2.15 | 2,013 | CHJ | A | 501 | ic50 | = | 0.25 | uM | -6.60206 | MOAD | ic50=0.25uM | C6KSZ2 | Enoyl-acyl carrier reductase | Cc1cc(=O)oc2cc(Oc3ccc(Cl)cc3O)ccc12 | 302.713 | 4.25272 | 59.67 | 2 | 21 | 1 | 4 | 0.7188 |
4ige | 2.15 | 2,013 | CHJ | B | 501 | ic50 | = | 0.25 | uM | -6.60206 | MOAD | ic50=0.25uM | C6KSZ2 | Enoyl-acyl carrier reductase | Cc1cc(=O)oc2cc(Oc3ccc(Cl)cc3O)ccc12 | 302.713 | 4.25272 | 59.67 | 2 | 21 | 1 | 4 | 0.7188 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.