Ligand |
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| Ligand Name: PCM-0102432 | ||
| Canonical SMILES: c1cccc(c12)[C@@H](CN(C2)C(=O)CCl)c3ccccc3 | ||
| Standard InChI: InChI=1S/C17H16ClNO/c18-10-17(20)19-11-14-8-4-5-9-15(14)16(12-19)13-6-2-1-3-7-13/h1-9,16H,10-12H2/t16-/m0/s1 | ||
| HET Code: T8A | PubChem: 96582197 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H16ClNO | Mol. Weight: 285.09204 | logP: 3.3995 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 20.31 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 22.41 | 14.38 | Halomethyl Carbonyl |  |
Binding Affinity |
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