Ligand |
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| Ligand Name: PCM-0102739 | ||
| Canonical SMILES: ClCC(=O)N1CCN(Cc2ccsc2)CC1 | ||
| Standard InChI: InChI=1S/C11H15ClN2OS/c12-7-11(15)14-4-2-13(3-5-14)8-10-1-6-16-9-10/h1,6,9H,2-5,7-8H2 | ||
| HET Code: T84 | PubChem: 50988459 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H15ClN2OS | Mol. Weight: 258.05936 | logP: 1.6311 |
| 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 | 20.67 | 13.01 | Halomethyl Carbonyl |  |
Binding Affinity |
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