Ligand |
||
 | ||
| Ligand Name: 3-(2-cyano-6-propylpyrimidin-4-yl)-N,N-dimethyl-5-(trifluoromethyl)benzamide | ||
| Canonical SMILES: CCCc1cc(nc(n1)C#N)-c2cc(cc(c2)C(F)(F)F)C(=O)N(C)C | ||
| Standard InChI: InChI=1S/C18H17F3N4O/c1-4-5-14-9-15(24-16(10-22)23-14)11-6-12(17(26)25(2)3)8-13(7-11)18(19,20)21/h6-9H,4-5H2,1-3H3 | ||
| HET Code: O47 | PubChem: 52949393 | |
| DrugBank: - | ChEMBL: CHEMBL1271069 | |
| Molecular Formula: C18H17F3N4O | Mol. Weight: 362.13544 | logP: 3.68838 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 69.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 14.0 | 13.16 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 12 nM |