Ligand |
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| Ligand Name: PCM-0102306 | ||
| Canonical SMILES: ClCC(=O)N1CCN(CC1)C(=O)c2cccs2 | ||
| Standard InChI: InChI=1S/C11H13ClN2O2S/c12-8-10(15)13-3-5-14(6-4-13)11(16)9-2-1-7-17-9/h1-2,7H,3-6,8H2 | ||
| HET Code: T8J | PubChem: 2560621 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H13ClN2O2S | Mol. Weight: 272.03864 | logP: 1.2713 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 40.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 22.86 | 13.84 | Halomethyl Carbonyl |  |
Binding Affinity |
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