Ligand |
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| Ligand Name: 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile | ||
| Canonical SMILES: CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cccc(n2)C#N)CC1 | ||
| Standard InChI: InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3 | ||
| HET Code: 935 | PubChem: 46238539 | |
| DrugBank: - | ChEMBL: CHEMBL1209147 | |
| Molecular Formula: C21H23F3N4O | Mol. Weight: 404.1824 | logP: 3.65538 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 52.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 14.19 | 10.48 | Nitrile |  |
Binding Affinity |
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