Ligand |
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| Ligand Name: 2-KETO-DEOXY-GALACTOSE | ||
| Canonical SMILES: O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O | ||
| Standard InChI: InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1 | ||
| HET Code: KDP | PubChem: 5459949 | |
| DrugBank: - | ChEMBL: CHEMBL1233835 | |
| Molecular Formula: C6H11O9P | Mol. Weight: 258.01407 | logP: -2.1387 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 161.59 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 126 | A | 8.67 | 7.92 | Ketone |  |
Binding Affinity |
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