Ligand |
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| Ligand Name: acetylacetone | ||
| Canonical SMILES: CC(=O)CC(=O)C | ||
| Standard InChI: InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 | ||
| HET Code: PNH | PubChem: 31261 | |
| DrugBank: - | ChEMBL: CHEMBL191625 | |
| Molecular Formula: C5H8O2 | Mol. Weight: 100.05243 | logP: 0.5545 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 34.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 116 | A | 12.41 | 5.0 | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 700 nM |