Ligand |
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| Ligand Name: 6-(bromomethyl)-5-hydroxy-4-oxo-4H-pyran-2-carboxylic acid | ||
| Canonical SMILES: OC(=O)c1cc(=O)c(O)c(CBr)o1 | ||
| Standard InChI: InChI=1S/C7H5BrO5/c8-2-5-6(10)3(9)1-4(13-5)7(11)12/h1,10H,2H2,(H,11,12) | ||
| HET Code: SHL | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H5BrO5 | Mol. Weight: 247.93204 | logP: 0.9385 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 87.74 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | LYS 171 | D | 12.27 | 7.56 | Alkyl Halide |  |
Binding Affinity |
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