Ligand |
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| Ligand Name: CF021 | ||
| Canonical SMILES: OC[C@@H]([C@@H]([C@H]12)N2)[C@@H](O)[C@H](O)[C@H]1O | ||
| Standard InChI: InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3-,4+,5+,6-,7-/m0/s1 | ||
| HET Code: 66U | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C7H13NO4 | Mol. Weight: 175.08446 | logP: -2.9684 |
| HBD: 5 | HBA: 5 | |
| #Rotatable Bonds: 1 | TPSA: 102.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Aziridine Opening | ASP 412 | A | 21.93 | 8.31 | Aziridine |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 37.8 nM |