Ligand |
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| Ligand Name: D-KDG | ||
| Canonical SMILES: OC[C@@H](O)[C@@H](O)CC(=O)C(O)=O | ||
| Standard InChI: InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1 | ||
| HET Code: SSH | PubChem: 161227 | |
| DrugBank: - | ChEMBL: CHEMBL1233832 | |
| Molecular Formula: C6H10O6 | Mol. Weight: 178.04774 | logP: -2.2557 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 115.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 155 | A | 13.14 | 6.07 | Ketone |  |
Binding Affinity |
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- |