Ligand |
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| Ligand Name: (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine | ||
| Canonical SMILES: CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1 | ||
| Standard InChI: InChI=1S/C23H25F3N6O/c1-30-7-9-32(10-8-30)6-3-11-33-21-5-4-16(12-17(21)23(24,25)26)18-13-20-22(19(14-27)29-18)28-15-31(20)2/h4-5,12-13,15H,3,6-11H2,1-2H3 | ||
| HET Code: EF3 | PubChem: 25204335 | |
| DrugBank: - | ChEMBL: CHEMBL1209144 | |
| Molecular Formula: C23H25F3N6O | Mol. Weight: 458.2042 | logP: 3.54208 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 70.21 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 13.9 | 11.57 | Nitrile |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 9.5 nM |