Ligand |
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| Ligand Name: cyclophellitol | ||
| Canonical SMILES: [C@H]12[C@H](O1)[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | ||
| Standard InChI: InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6-,7+/m1/s1 | ||
| HET Code: YLL | PubChem: 164227 | |
| DrugBank: - | ChEMBL: CHEMBL35576 | |
| Molecular Formula: C7H12O5 | Mol. Weight: 176.06847 | logP: -2.5414 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 1 | TPSA: 93.45 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 351 | A | 21.6 | - | Epoxide |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 15000 nM |