Ligand |
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| Ligand Name: phenylpyruvate | ||
| Canonical SMILES: OC(=O)C(=O)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) | ||
| HET Code: HF2 | PubChem: 997 | |
| DrugBank: DB03884 | ChEMBL: CHEMBL1162488 | |
| Molecular Formula: C9H8O3 | Mol. Weight: 164.04735 | logP: 0.8828 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 319 | A | 50.45 | 12.06 | Ketone |  |
Binding Affinity |
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