Ligand |
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| Ligand Name: Fructose-1,6-bisphosphate | ||
| Canonical SMILES: O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O | ||
| Standard InChI: InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1 | ||
| HET Code: M2P | PubChem: 84951 | |
| DrugBank: DB13863 | ChEMBL: CHEMBL1235112 | |
| Molecular Formula: C6H14O12P2 | Mol. Weight: 339.99606 | logP: -3.1432 |
| HBD: 7 | HBA: 8 | |
| #Rotatable Bonds: 9 | TPSA: 211.28 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemiaminalization | LYS 177 | A | 16.73 | 7.33 | Ketone |  |
Binding Affinity |
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