Cytochrome P450 2B6
Target ID: CHEMBL4729
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| IMATINIB MESYLATE | CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | EC50: 90.0 nM |  |
| FUROSEMIDE | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | Ki: 100000.0 nM |  |
| ACETAMINOPHEN | CC(=O)Nc1ccc(O)cc1 | Vdss: 0.95 L.kg-1 |  |
| ASTEMIZOLE | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Binding energy: 11.3 kCal mol-1 |  |
| CAFFEINE | Cn1c(=O)c2c(ncn2C)n(C)c1=O | Vdss: 0.61 L.kg-1 |  |
| ESTRADIOL | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | IC50: 1.5 nM |  |
| TAMOXIFEN | CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | IC50: 6750.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 5.89 | 81 |  |
| [16*]c1ccc([16*])cc1 | 6.26 | 73 |  |
| [4*]C[8*] | 5.89 | 63 |  |
| [16*]c1cccnc1 | 7.05 | 39 |  |
| [5*]N1CCN(C)CC1 | 7.05 | 39 |  |