Ligand |
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| Ligand Name: 2-azanylpenta-1,4-dien-3-one | ||
| Canonical SMILES: NC(=C)C(=O)C=C | ||
| Standard InChI: InChI=1S/C5H7NO/c1-3-5(7)4(2)6/h3H,1-2,6H2 | ||
| HET Code: 6R3 | PubChem: 129812530 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C5H7NO | Mol. Weight: 97.052765 | logP: 0.2139 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 43.09 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | LYS 165 | A | 22.76 | 6.28 | Vinyl Carbonyl |  |
| Michael Addition | LYS 97 | A | 10.49 | 8.27 | Vinyl Carbonyl | |
Binding Affinity |
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