Estradiol 17-beta-dehydrogenase 1
Target ID: CHEMBL3181
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 |  |
| ALFATRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O | EC50: 1230.0 nM |  |
| QUERCETIN | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | IC50: 32870.0 nM |  |
| DAIDZEIN | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 | Suppression: 22.0 % |  |
| 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 |
|---|---|---|---|
| [16*]c1ccc(O)cc1 | 6.0 | 68 |  |
| O=c1c(-c2ccccc2)coc2ccccc12 | 6.0 | 68 |  |
| c1ccc2c(c1)CC[C@@H]1[C@@H]2CCC2CCC[C@H]21 | 7.34 | 59 |  |
| [16*]c1coc2cc(O)cc(O)c2c1=O | 6.0 | 39 |  |
| O=c1cc(-c2ccccc2)oc2ccccc12 | 4.48 | 39 |  |