Ligand |
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| Ligand Name: (E)-5-Bromo-4-oxo-pent-2-enoic acid | ||
| Canonical SMILES: OC(=O)\C=C\C(=O)CBr | ||
| Standard InChI: InChI=1S/C5H5BrO3/c6-3-4(7)1-2-5(8)9/h1-2H,3H2,(H,8,9)/b2-1+ | ||
| HET Code: SHF | PubChem: 49855644 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C5H5BrO3 | Mol. Weight: 191.9422 | logP: 0.5912 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | CYS 130 | A | 5.48 | 17.97 | Halomethyl Carbonyl |  |
| Composite Reaction | CYS 300 | A | 9.69 | 19.62 | Vinyl Carbonyl |  |
Binding Affinity |
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