Ligand |
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| Ligand Name: (2S)‐2‐amino‐3‐oxopent‐4‐enal | ||
| Canonical SMILES: NC(C=O)C(=O)C=C | ||
| Standard InChI: InChI=1S/C5H7NO2/c1-2-5(8)4(6)3-7/h2-4H,1,6H2 | ||
| HET Code: KIK | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C5H7NO2 | Mol. Weight: 113.047676 | logP: -0.7323 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 60.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | LYS 166 | A | 21.07 | 6.25 | Vinyl Carbonyl |  |
| Composite Reaction | LYS 98 | A | 10.19 | 8.91 | Vinyl Carbonyl | |
Binding Affinity |
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