Ligand |
||
 | ||
| Ligand Name: PCM-0103072 | ||
| Canonical SMILES: ClCC(=O)Nc1cccc(c1)C(=O)N2CCSCC2 | ||
| Standard InChI: InChI=1S/C13H15ClN2O2S/c14-9-12(17)15-11-3-1-2-10(8-11)13(18)16-4-6-19-7-5-16/h1-3,8H,4-7,9H2,(H,15,17) | ||
| HET Code: T4J | PubChem: 47002695 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H15ClN2O2S | Mol. Weight: 298.0543 | logP: 2.0529 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 49.41 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 26.08 | 12.95 | Halomethyl Carbonyl |  |
Binding Affinity |
||
- |