Cytochrome P450 3A4
Target ID: CHEMBL340
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| MIFEPRISTONE | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C | IC50: 0.028 nM |  |
| VORINOSTAT | O=C(CCCCCCC(=O)Nc1ccccc1)NO | Inhibition: 100.0 % |  |
| AMITRIPTYLINE | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | IC50: 61.0 nM |  |
| ASTEMIZOLE | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Binding energy: 11.3 kCal mol-1 |  |
| TAMOXIFEN | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | IC50: 6750.0 nM |  |
| MIBEFRADIL | COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C | Inhibition: 86.0 % |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N(C)C | 7.82 | 77 |  |
| [16*]c1ccccc1 | 5.17 | 67 |  |
| [3*]O[3*] | 5.17 | 67 |  |
| [16*]c1ccc([16*])cc1 | 8.0 | 65 |  |
| [5*]N[5*] | None | 45 |  |