Ligand |
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| Ligand Name: N-benzyl-3-(2-cyano-6-propylpyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzamide | ||
| Canonical SMILES: CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(CCN(C)C)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3 | ||
| HET Code: O75 | PubChem: 49867423 | |
| DrugBank: - | ChEMBL: CHEMBL1234898 | |
| Molecular Formula: C27H28F3N5O | Mol. Weight: 495.2246 | logP: 5.19058 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 73.12 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.24 | 13.12 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : <1 nM , IC50 : 1 nM |
| BindingDB | IC50 : <1 nM |