Ligand |
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| Ligand Name: Dihydroxyacetone | ||
| Canonical SMILES: OCC(=O)CO | ||
| Standard InChI: InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 | ||
| HET Code: 2HA | PubChem: 670 | |
| DrugBank: DB01775 | ChEMBL: CHEMBL1229937 | |
| Molecular Formula: C3H6O3 | Mol. Weight: 90.03169 | logP: -1.4599 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 57.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemiaminalization | HIS 220 | A | 38.73 | 5.61 | Ketone |  |
Binding Affinity |
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