Ligand |
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| Ligand Name: alpha-EBG | ||
| Canonical SMILES: C1O[C@H]1CCO[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O2)CO | ||
| Standard InChI: InChI=1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1 | ||
| HET Code: J5B | PubChem: 5288150 | |
| DrugBank: DB02645 | ChEMBL: CHEMBL1232465 | |
| Molecular Formula: C10H18O7 | Mol. Weight: 250.10526 | logP: -2.4082 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 111.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 184 | A | 30.79 | 7.21 | Epoxide |  |
Binding Affinity |
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