Ligand |
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| Ligand Name: PCM-0102179 | ||
| Canonical SMILES: ClCC(=O)Nc1cccc(c1)N2CCCC2=O | ||
| Standard InChI: InChI=1S/C12H13ClN2O2/c13-8-11(16)14-9-3-1-4-10(7-9)15-6-2-5-12(15)17/h1,3-4,7H,2,5-6,8H2,(H,14,16) | ||
| HET Code: T7Y | PubChem: 16227181 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H13ClN2O2 | Mol. Weight: 252.06656 | logP: 1.9907 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 49.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 21.88 | 13.35 | Halomethyl Carbonyl |  |
Binding Affinity |
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