Ligand |
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| Ligand Name: AZASERINE | ||
| Canonical SMILES: N[C@@H](COC(=O)C=[N+]=[N-])C(O)=O | ||
| Standard InChI: InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1 | ||
| HET Code: AZS | PubChem: 460129 | |
| DrugBank: - | ChEMBL: CHEMBL1095699 | |
| Molecular Formula: C5H7N3O4 | Mol. Weight: 173.04366 | logP: -1.7579 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 126.02 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | THR 391 | B | 31.75 | - | Diazomethyl Carbonyl |  |
Binding Affinity |
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