Ligand |
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| Ligand Name: Alpha-L-arabino-cyclophellitol aziridine | ||
| Canonical SMILES: OC[C@@H]1[C@H]2N[C@H]2[C@H](O)[C@H]1O | ||
| Standard InChI: InChI=1S/C6H11NO3/c8-1-2-3-4(7-3)6(10)5(2)9/h2-10H,1H2/t2-,3-,4-,5+,6+/m1/s1 | ||
| HET Code: LXE | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H11NO3 | Mol. Weight: 145.0739 | logP: -2.3293 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 1 | TPSA: 82.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | GLU 221 | A | 13.74 | 12.14 | Aziridine |  |
Binding Affinity |
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