Ligand |
||
 | ||
| Ligand Name: {[6-(but-3-yn-1-yl)-4-formyl-5-hydroxypyridin-3-yl]methoxy}phosphonic acid | ||
| Canonical SMILES: Oc1c(CCC#C)ncc(COP(O)(O)=O)c1C=O | ||
| Standard InChI: InChI=1S/C11H12NO6P/c1-2-3-4-10-11(14)9(6-13)8(5-12-10)7-18-19(15,16)17/h1,5-6,14H,3-4,7H2,(H2,15,16,17) | ||
| HET Code: EOW | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H12NO6P | Mol. Weight: 285.04022 | logP: 0.7748 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 116.95 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 39 | A | 28.66 | 9.63 | Aldehyde |  |
Binding Affinity |
||
- |