Ligand |
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| Ligand Name: PCM-0102704 | ||
| Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)cc2 | ||
| Standard InChI: InChI=1S/C12H14Cl2N2O3S/c13-9-12(17)15-5-7-16(8-6-15)20(18,19)11-3-1-10(14)2-4-11/h1-4H,5-9H2 | ||
| HET Code: T6M | PubChem: 3844301 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H14Cl2N2O3S | Mol. Weight: 336.01022 | logP: 1.4117 |
| HBD: 0 | HBA: 3 | |
| #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 | 23.48 | 12.83 | Halomethyl Carbonyl |  |
Binding Affinity |
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