Ligand |
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| Ligand Name: 2-keto-enduracididine | ||
| Canonical SMILES: NC1=NC[C@@H](CC(=O)C(O)=O)N1 | ||
| Standard InChI: InChI=1S/C6H9N3O3/c7-6-8-2-3(9-6)1-4(10)5(11)12/h3H,1-2H2,(H,11,12)(H3,7,8,9)/t3-/m1/s1 | ||
| HET Code: ECD | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C6H9N3O3 | Mol. Weight: 171.06439 | logP: -1.6833 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 104.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 156 | A | 8.83 | 7.54 | Ketone |  |
Binding Affinity |
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