Ligand |
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| Ligand Name: (6-ethynyl-4-methanoyl-5-oxidanyl-pyridin-3-yl)methyl dihydrogen phosphate | ||
| Canonical SMILES: Oc1c(C=O)c(COP(O)(O)=O)cnc1C#C | ||
| Standard InChI: InChI=1S/C9H8NO6P/c1-2-8-9(12)7(4-11)6(3-10-8)5-16-17(13,14)15/h1,3-4,12H,5H2,(H2,13,14,15) | ||
| HET Code: EM2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H8NO6P | Mol. Weight: 257.0089 | logP: 0.1903 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 116.95 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 39 | A | 26.57 | 9.65 | Aldehyde |  |
Binding Affinity |
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