Ligand |
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| Ligand Name: PCM-0102254 | ||
| Canonical SMILES: COc1ccc(cc1)N2CCN(CC2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C13H17ClN2O2/c1-18-12-4-2-11(3-5-12)15-6-8-16(9-7-15)13(17)10-14/h2-5H,6-10H2,1H3 | ||
| HET Code: T8P | PubChem: 2497546 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H17ClN2O2 | Mol. Weight: 268.09787 | logP: 1.5826 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 32.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 24.43 | 13.75 | Halomethyl Carbonyl |  |
Binding Affinity |
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