Ligand |
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| Ligand Name: 5-CHLORO-4-OXOPENTANOIC ACID | ||
| Canonical SMILES: ClCC(=O)CCC(=O)[O-] | ||
| Standard InChI: InChI=1S/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)/p-1 | ||
| HET Code: TQ9 | PubChem: 25240959 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C5H6ClO3- | Mol. Weight: 149.0011 | logP: -0.6756 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 57.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 163 | A | 25.55 | 13.06 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |