Ligand |
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| Ligand Name: 3-(4-hydroxyphenyl)-2-oxopropanoic acid | ||
| Canonical SMILES: OC(=O)C(=O)Cc1ccc(O)cc1 | ||
| Standard InChI: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) | ||
| HET Code: 34H | PubChem: 979 | |
| DrugBank: DB07718 | ChEMBL: CHEMBL607712 | |
| Molecular Formula: C9H8O4 | Mol. Weight: 180.04225 | logP: 0.5884 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 74.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 319 | A | 50.78 | 12.5 | Ketone |  |
Binding Affinity |
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