Ligand |
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| Ligand Name: UDP-Glc | ||
| Canonical SMILES: OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O | ||
| Standard InChI: InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 | ||
| HET Code: UPG | PubChem: 8629 | |
| DrugBank: DB01861 | ChEMBL: CHEMBL375951 | |
| Molecular Formula: C15H24N2O17P2 | Mol. Weight: 566.055 | logP: -4.7937 |
| HBD: 9 | HBA: 16 | |
| #Rotatable Bonds: 9 | TPSA: 296.99 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | CYS 276 | E | 55.52 | 9.95 | Hemiacetal |  |
Binding Affinity |
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