Ligand |
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| Ligand Name: PCM-0102868 | ||
| Canonical SMILES: Fc1ccc(cc1)N(C(=O)CCl)[C@@H](CS2(=O)=O)C=C2 | ||
| Standard InChI: InChI=1S/C12H11ClFNO3S/c13-7-12(16)15(10-3-1-9(14)2-4-10)11-5-6-19(17,18)8-11/h1-6,11H,7-8H2/t11-/m1/s1 | ||
| HET Code: T7P | PubChem: 42157716 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H11ClFNO3S | Mol. Weight: 303.0132 | logP: 1.7082 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 54.45 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 27.07 | 13.33 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |