Ligand |
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| Ligand Name: beta-D-glucose | ||
| Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O | ||
| Standard InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 | ||
| HET Code: BGC | PubChem: 64689 | |
| DrugBank: DB02379 | ChEMBL: CHEMBL1614854 | |
| Molecular Formula: C6H12O6 | Mol. Weight: 180.06339 | logP: -3.2214 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 1 | TPSA: 110.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | SER 458 | B | 16.01 | - | Hemiacetal |  |
Binding Affinity |
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