Ligand |
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| Ligand Name: 1,6-cyclophellitol cyclosulfate | ||
| Canonical SMILES: O1S(=O)(=O)O[C@@H]([C@H]12)[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O | ||
| Standard InChI: InChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6-,7-/m1/s1 | ||
| HET Code: 945 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H12O8S | Mol. Weight: 256.0253 | logP: -3.28 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 1 | TPSA: 133.52 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | GLU 441 | A | 17.79 | 11.15 | Alpha-Cyclosulfate |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 58000 nM |