Ligand |
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| Ligand Name: BUTYRIC ACID | ||
| Canonical SMILES: CCCC(O)=O | ||
| Standard InChI: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) | ||
| HET Code: BUA | PubChem: 264 | |
| DrugBank: DB03568 | ChEMBL: CHEMBL14227 | |
| Molecular Formula: C4H8O2 | Mol. Weight: 88.05243 | logP: 0.8711 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 2 | TPSA: 37.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | SER 198 | A | 10.56 | - | Carboxylic Acid |  |
Binding Affinity |
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