P-glycoprotein 1
Target ID: CHEMBL4302
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| 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 |
|---|---|---|---|
| [3*]O[3*] | 5.17 | 67 |  |
| [4*]CC[8*] | None | 45 |  |
| [3*]OC | None | 45 |  |
| c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2 | None | 39 |  |
| [4*]CCC[8*] | None | 39 |  |