Ligand |
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| Ligand Name: dihydroxyacetonephosphate | ||
| Canonical SMILES: OCC(=O)COP(O)(O)=O | ||
| Standard InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8) | ||
| HET Code: G3H | PubChem: 668 | |
| DrugBank: DB04326 | ChEMBL: CHEMBL1161998 | |
| Molecular Formula: C3H7O6P | Mol. Weight: 169.99803 | logP: -1.3429 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 104.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemiaminalization | HIS 230 | A | 35.9 | 5.49 | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 780000 nM |