Ligand |
||
 | ||
| Ligand Name: 4-(3-piperidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile | ||
| Canonical SMILES: FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCCCC2)nc(n1)C#N | ||
| Standard InChI: InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2 | ||
| HET Code: KWZ | PubChem: 11516307 | |
| DrugBank: - | ChEMBL: CHEMBL1084400 | |
| Molecular Formula: C20H21F3N4 | Mol. Weight: 374.17184 | logP: 4.45258 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 52.81 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 14.91 | 12.04 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 4 nM |
| BindingDB | IC50 : 4 nM |