Ligand |
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| Ligand Name: (1R,2S,3R,4S,5S,6R)-7-(8-azidooctyl)-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid | ||
| Canonical SMILES: O[C@H]1[C@H]2[C@@H]([C@@H]([C@@H](O)[C@@H]1O)C(O)=O)N2CCCCCCCCN=[N+]=[N-] | ||
| Standard InChI: InChI=1S/C15H26N4O5/c16-18-17-7-5-3-1-2-4-6-8-19-10-9(15(23)24)12(20)14(22)13(21)11(10)19/h9-14,20-22H,1-8H2,(H,23,24)/t9-,10+,11+,12+,13-,14-,19?/m0/s1 | ||
| HET Code: IF6 | PubChem: 126961875 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H26N4O5 | Mol. Weight: 342.1903 | logP: 0.4872 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 10 | TPSA: 149.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | GLU 287 | A | 14.06 | 6.35 | Aziridine |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 0.1 nM |