Ligand |
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| Ligand Name: 1-hydroxypropan-2-one | ||
| Canonical SMILES: CC(=O)CO | ||
| Standard InChI: InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 | ||
| HET Code: 4Y8 | PubChem: 8299 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C3H6O2 | Mol. Weight: 74.03678 | logP: -0.4323 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 1 | TPSA: 37.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 85 | F | 11.76 | 6.92 | Ketone |  |
Binding Affinity |
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