Ligand |
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| Ligand Name: PCM-0102340 | ||
| Canonical SMILES: Cc1cccc(CN2CCN(CC2)C(=O)CCl)c1 | ||
| Standard InChI: InChI=1S/C14H19ClN2O/c1-12-3-2-4-13(9-12)11-16-5-7-17(8-6-16)14(18)10-15/h2-4,9H,5-8,10-11H2,1H3 | ||
| HET Code: T2G | PubChem: 2454965 | |
| DrugBank: - | ChEMBL: CHEMBL1581233 | |
| Molecular Formula: C14H19ClN2O | Mol. Weight: 266.1186 | logP: 1.87802 |
| 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 | 23.99 | 13.18 | Halomethyl Carbonyl |  |
Binding Affinity |
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