Ligand |
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| Ligand Name: CFT | ||
| Canonical SMILES: Fc1ccc(cc1)-c2csc(c23)nc(CCl)[nH]c3=O | ||
| Standard InChI: InChI=1S/C13H8ClFN2OS/c14-5-10-16-12(18)11-9(6-19-13(11)17-10)7-1-3-8(15)4-2-7/h1-4,6H,5H2,(H,16,17,18) | ||
| HET Code: FFN | PubChem: 4961979 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H8ClFN2OS | Mol. Weight: 294.003 | logP: 3.5295 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 45.75 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 40 | A | 8.67 | 18.51 | Alkyl Halide |  |
Binding Affinity |
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