Ligand |
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| Ligand Name: PCM-0102169 | ||
| Canonical SMILES: ClCC(=O)N1CCN(Cc2ccc(Br)s2)CC1 | ||
| Standard InChI: InChI=1S/C11H14BrClN2OS/c12-10-2-1-9(17-10)8-14-3-5-15(6-4-14)11(16)7-13/h1-2H,3-8H2 | ||
| HET Code: T81 | PubChem: 16226891 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H14BrClN2OS | Mol. Weight: 335.96988 | logP: 2.3936 |
| HBD: 0 | HBA: 3 | |
| #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 | 22.2 | 13.04 | Halomethyl Carbonyl |  |
Binding Affinity |
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