Ligand |
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| Ligand Name: N-[(1S)-1-benzyl-3-diazen-1-iumylidene-2-oxopropyl]glycinamide | ||
| Canonical SMILES: NCC(=O)N[C@@H](Cc1ccccc1)C(=O)C=[N+]=[N-] | ||
| Standard InChI: InChI=1S/C12H14N4O2/c13-7-12(18)16-10(11(17)8-15-14)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,13H2,(H,16,18)/t10-/m0/s1 | ||
| HET Code: 1ZB | PubChem: 101201806 | |
| DrugBank: - | ChEMBL: CHEMBL448143 | |
| Molecular Formula: C12H14N4O2 | Mol. Weight: 246.11168 | logP: -0.4577 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 6 | TPSA: 108.59 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 234 | B | 16.71 | 11.59 | Diazomethyl Carbonyl |  |
Binding Affinity |
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