Ligand |
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| Ligand Name: PCM-0102327 | ||
| Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N2CCN(CC2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C12H14ClFN2O3S/c13-9-12(17)15-4-6-16(7-5-15)20(18,19)11-3-1-2-10(14)8-11/h1-3,8H,4-7,9H2 | ||
| HET Code: T1Y | PubChem: 9533899 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H14ClFN2O3S | Mol. Weight: 320.03976 | logP: 0.8974 |
| 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 | 24.4 | 13.04 | Halomethyl Carbonyl |  |
Binding Affinity |
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