Ligand |
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| Ligand Name: PCM-0102269 | ||
| Canonical SMILES: ClCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1 | ||
| Standard InChI: InChI=1S/C13H16Cl2N2O/c14-9-13(18)17-6-4-16(5-7-17)10-11-2-1-3-12(15)8-11/h1-3,8H,4-7,9-10H2 | ||
| HET Code: T47 | PubChem: 16226890 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H16Cl2N2O | Mol. Weight: 286.06396 | logP: 2.223 |
| 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 | 22.97 | 12.16 | Halomethyl Carbonyl |  |
Binding Affinity |
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