Ligand |
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| Ligand Name: PCM-0103050 | ||
| Canonical SMILES: ClCC(=O)NCc1cc(Br)cs1 | ||
| Standard InChI: InChI=1S/C7H7BrClNOS/c8-5-1-6(12-4-5)3-10-7(11)2-9/h1,4H,2-3H2,(H,10,11) | ||
| HET Code: J5A | PubChem: 50988901 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H7BrClNOS | Mol. Weight: 266.91202 | logP: 2.3656 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 29.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 51 | A | 9.71 | 11.53 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |