Ligand |
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| Ligand Name: Hymeglusin | ||
| Canonical SMILES: C[C@H](CCCC[C@H]1OC(=O)[C@@H]1CO)C\C(C)=C\C(\C)=C\C(O)=O | ||
| Standard InChI: InChI=1S/C18H28O5/c1-12(8-13(2)9-14(3)10-17(20)21)6-4-5-7-16-15(11-19)18(22)23-16/h9-10,12,15-16,19H,4-8,11H2,1-3H3,(H,20,21)/b13-9+,14-10+/t12-,15-,16-/m1/s1 | ||
| HET Code: F24 | PubChem: 6440895 | |
| DrugBank: - | ChEMBL: CHEMBL470269 | |
| Molecular Formula: C18H28O5 | Mol. Weight: 324.19366 | logP: 3.0841 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 10 | TPSA: 83.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | CYS 111 | A | 12.71 | 18.85 | Beta-Lactone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 700 nM |