Cytochrome P450 1B1
Target ID: CHEMBL4878
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| BAICALEIN | O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 | Inhibition: 57.0 % |  |
| GLYCYRRHIZIN | CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 | Protection: 15.0 % |  |
| 2-METHOXYESTRADIOL | COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | GI50: 700.0 nM |  |
| QUERCETIN | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | IC50: 32870.0 nM |  |
| ESTRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | IC50: 1.5 nM |  |
| ESTRONE | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | EC50: 1135.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| O=c1cc(-c2ccccc2)oc2ccccc12 | 4.48 | 78 |  |
| c1ccc2c(c1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21 | 7.47 | 59 |  |
| [14*]c1cc(=O)c2c(O)c(O)c(O)cc2o1 | None | 39 |  |
| [16*]c1ccccc1 | None | 39 |  |
| [14*]c1oc2cc(O)cc(O)c2c(=O)c1O | 4.48 | 39 |  |