Ligand |
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| Ligand Name: cyclophellitol-6-carboxylate aziridine | ||
| Canonical SMILES: O[C@H]1[C@@H]2N[C@@H]2[C@@H]([C@@H](O)[C@@H]1O)C(O)=O | ||
| Standard InChI: InChI=1S/C7H11NO5/c9-4-1(7(12)13)2-3(8-2)5(10)6(4)11/h1-6,8-11H,(H,12,13)/t1-,2+,3+,4+,5-,6-/m0/s1 | ||
| HET Code: L9D | PubChem: 126961867 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H11NO5 | Mol. Weight: 189.06372 | logP: -2.8761 |
| HBD: 5 | HBA: 5 | |
| #Rotatable Bonds: 1 | TPSA: 119.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | GLU 526 | A | 13.37 | 9.7 | Aziridine |  |
Binding Affinity |
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