Ligand |
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| Ligand Name: PETFP | ||
| Canonical SMILES: c1ccccc1CCSCC(=O)C(F)(F)F | ||
| Standard InChI: InChI=1S/C11H11F3OS/c12-11(13,14)10(15)8-16-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2 | ||
| HET Code: HZH | PubChem: 44569911 | |
| DrugBank: - | ChEMBL: CHEMBL460809 | |
| Molecular Formula: C11H11F3OS | Mol. Weight: 248.04826 | logP: 3.0937 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 5 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 136 | A | 25.73 | - | Ketone |  |
Binding Affinity |
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