Ligand |
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| Ligand Name: N-acetyl cyclophellitol aziridine | ||
| Canonical SMILES: O=C(C)N1[C@@H]([C@@H]12)[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O | ||
| Standard InChI: InChI=1S/C9H15NO4/c1-3-5-6(10(5)4(2)11)8(13)9(14)7(3)12/h3,5-9,12-14H,1-2H3/t3-,5-,6-,7-,8-,9-,10?/m1/s1 | ||
| HET Code: 3U3 | PubChem: 132568610 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H15NO4 | Mol. Weight: 201.10011 | logP: -1.6819 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 0 | TPSA: 80.77 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | ASP 229 | D | 24.22 | 6.07 | Aziridine |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 46.8 nM |