Ligand |
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| Ligand Name: PCM-0102575 | ||
| Canonical SMILES: ClCC(=O)N1CCC(CC1)NC(=O)c2ccccc2 | ||
| Standard InChI: InChI=1S/C14H17ClN2O2/c15-10-13(18)17-8-6-12(7-9-17)16-14(19)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,19) | ||
| HET Code: T7D | PubChem: 54592507 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H17ClN2O2 | Mol. Weight: 280.09787 | logP: 1.6462 |
| 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 | 24.78 | 13.43 | Halomethyl Carbonyl |  |
Binding Affinity |
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