Ligand |
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| Ligand Name: PCM-0102911 | ||
| Canonical SMILES: Cc1ccccc1CN1CCCN(CC1)C(=O)CCl | ||
| Standard InChI: InChI=1S/C15H21ClN2O/c1-13-5-2-3-6-14(13)12-17-7-4-8-18(10-9-17)15(19)11-16/h2-3,5-6H,4,7-12H2,1H3 | ||
| HET Code: T4Y | PubChem: 50988137 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H21ClN2O | Mol. Weight: 280.13425 | logP: 2.26812 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 23.55 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 22.87 | 13.15 | Halomethyl Carbonyl |  |
Binding Affinity |
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