Ligand |
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| Ligand Name: PCM-0102962 | ||
| Canonical SMILES: Cc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C14H17ClN2O2/c1-11-2-4-12(5-3-11)14(19)17-8-6-16(7-9-17)13(18)10-15/h2-5H,6-10H2,1H3 | ||
| HET Code: U0Y | PubChem: 2050220 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H17ClN2O2 | Mol. Weight: 280.09787 | logP: 1.51822 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 40.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 16.92 | 13.74 | Halomethyl Carbonyl |  |
Binding Affinity |
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