Ligand |
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| Ligand Name: PCM-0102121 | ||
| Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)s2 | ||
| Standard InChI: InChI=1S/C10H12Cl2N2O3S2/c11-7-9(15)13-3-5-14(6-4-13)19(16,17)10-2-1-8(12)18-10/h1-2H,3-7H2 | ||
| HET Code: T8D | PubChem: 9449842 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H12Cl2N2O3S2 | Mol. Weight: 341.96664 | logP: 1.4732 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 57.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 22.91 | 12.76 | Halomethyl Carbonyl |  |
Binding Affinity |
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