Ligand |
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| Ligand Name: PCM-0102201 | ||
| Canonical SMILES: Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C12H13ClF2N2O3S/c13-8-11(18)16-4-6-17(7-5-16)21(19,20)12-9(14)2-1-3-10(12)15/h1-3H,4-8H2 | ||
| HET Code: T3G | PubChem: 16226881 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H13ClF2N2O3S | Mol. Weight: 338.03033 | logP: 1.0365 |
| 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 | 24.18 | 13.23 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |