Ligand |
||
 | ||
| Ligand Name: 2,3- epoxypropyl-alpha-D-glucopyranoside | ||
| Canonical SMILES: C1O[C@H]1CO[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO | ||
| Standard InChI: InChI=1S/C9H16O7/c10-1-5-6(11)7(12)8(13)9(16-5)15-3-4-2-14-4/h4-13H,1-3H2/t4-,5-,6-,7+,8-,9+/m1/s1 | ||
| HET Code: EPG | PubChem: 5288166 | |
| DrugBank: - | ChEMBL: CHEMBL1232546 | |
| Molecular Formula: C9H16O7 | Mol. Weight: 236.0896 | logP: -2.7983 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 4 | TPSA: 111.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 184 | A | 23.91 | 4.81 | Epoxide |  |
Binding Affinity |
||
- |