3-keto-steroid reductase
Target ID: CHEMBL5999
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| GENISTEIN | O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 | IC50: 1000.0 nM |  |
| FULVESTRANT | C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O | IC50: 0.49 nM |  |
| HYDROXYPROGESTERONE | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | Remaining activity: 89.0 % |  |
| ALFATRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O | EC50: 1230.0 nM |  |
| TAMOXIFEN | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | IC50: 6750.0 nM |  |
| ESTRONE | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O | EC50: 1135.0 nM |  |
| ESTRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | IC50: 1.5 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| c1ccc2c(c1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21 | 7.99 | 88 |  |
| [16*]c1ccc(O)cc1 | 6.0 | 39 |  |
| [16*]c1coc2cc(O)cc(O)c2c1=O | 6.0 | 39 |  |
| O=c1c(-c2ccccc2)coc2ccccc12 | 6.0 | 39 |  |
| C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O | 5.91 | 30 |  |