Ligand |
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| Ligand Name: 2-CHLORO-N-BUTYRIC ACID | ||
| Canonical SMILES: CC[C@H](Cl)C([O-])=O | ||
| Standard InChI: InChI=1S/C4H7ClO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 | ||
| HET Code: BUA | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C4H6ClO2- | Mol. Weight: 121.00618 | logP: -0.2463 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 40.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | ASP 10 | A | 11.12 | 9.55 | Halomethyl Carbonyl |  |
Binding Affinity |
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