Ligand |
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| Ligand Name: 2-deoxy-alpha-D-galactopyranose | ||
| Canonical SMILES: O[C@@H]1C[C@@H](O)O[C@@H]([C@@H]1O)CO | ||
| Standard InChI: InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6-/m1/s1 | ||
| HET Code: 2DG | PubChem: 446586 | |
| DrugBank: DB04382 | ChEMBL: CHEMBL1229907 | |
| Molecular Formula: C6H12O5 | Mol. Weight: 164.06847 | logP: -2.1922 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 1 | TPSA: 90.15 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | GLU 258 | A | 16.39 | 8.79 | Hemiacetal |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 32000 nM |