Ligand |
||
 | ||
| Ligand Name: (5E)-6-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-4-oxohex-5-enoic acid | ||
| Canonical SMILES: Cc1ncc(COP(O)(O)=O)c(\C=C\C(=O)CCC(O)=O)c1O | ||
| Standard InChI: InChI=1S/C13H16NO8P/c1-8-13(18)11(4-2-10(15)3-5-12(16)17)9(6-14-8)7-22-23(19,20)21/h2,4,6,18H,3,5,7H2,1H3,(H,16,17)(H2,19,20,21)/b4-2+ | ||
| HET Code: 5NJ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H16NO8P | Mol. Weight: 345.06134 | logP: 1.15202 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 8 | TPSA: 154.25 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | LYS 286 | A | 29.08 | 9.32 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |