Cytochrome P450 2C9
Target ID: CHEMBL3397
Organism: Homo sapiens
Type: SINGLE PROTEIN
Molecules
| Name | SMILES | Bioactivity | Structure |
|---|---|---|---|
| VORINOSTAT | O=C(CCCCCCC(=O)Nc1ccccc1)NO | Inhibition: 100.0 % |  |
| QUERCETIN | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | IC50: 32870.0 nM |  |
| SULFANILAMIDE | Nc1ccc(S(N)(=O)=O)cc1 | Ki: 28000.0 nM |  |
| AT-9283 | O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1 | PPB: 81.5 % |  |
| DELANZOMIB | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O | IC50: 3.8 nM |  |
| PYRIMETHAMINE | CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 | IC50: 2800.0 nM |  |
Top Fragments
| SMILES | Avg pKi | Count | Structure |
|---|---|---|---|
| [5*]N[5*] | 8.42 | 103 |  |
| c1ccccc1 | 4.55 | 73 |  |
| [16*]c1ccccc1 | 8.42 | 64 |  |
| [1*]C(=O)CCCCCCC(=O)NO | None | 39 |  |
| O=c1cc(-c2ccccc2)oc2ccccc12 | 4.48 | 39 |  |