Ligand |
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| Ligand Name: PCM-0102287 | ||
| Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc2cccc(c23)cccc3 | ||
| Standard InChI: InChI=1S/C17H19ClN2O/c18-12-17(21)20-10-8-19(9-11-20)13-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2 | ||
| HET Code: T4V | PubChem: 9327085 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H19ClN2O | Mol. Weight: 302.1186 | logP: 2.7228 |
| 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 | 16.77 | 12.31 | Halomethyl Carbonyl |  |
Binding Affinity |
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