Ligand |
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| Ligand Name: PCM-0103067 | ||
| Canonical SMILES: COc1cccc(c12)sc(n2)NC(=O)CCl | ||
| Standard InChI: InChI=1S/C10H9ClN2O2S/c1-15-6-3-2-4-7-9(6)13-10(16-7)12-8(14)5-11/h2-4H,5H2,1H3,(H,12,13,14) | ||
| HET Code: T7A | PubChem: 12364581 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H9ClN2O2S | Mol. Weight: 256.00732 | logP: 2.4822 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 51.22 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 21.02 | 13.78 | Halomethyl Carbonyl |  |
Binding Affinity |
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