Ligand |
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| Ligand Name: 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol | ||
| Canonical SMILES: OC[C@H](O)[C@H](O)[C@H](O)CNc1c(/N=C/C=O)c(=O)[nH]c(=O)[nH]1 | ||
| Standard InChI: InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/b12-1+/t5-,6+,8-/m1/s1 | ||
| HET Code: 2L4 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H16N4O7 | Mol. Weight: 316.1019 | logP: -3.5487 |
| HBD: 7 | HBA: 9 | |
| #Rotatable Bonds: 8 | TPSA: 188.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 17.24 | 5.51 | Aldehyde |  |
Binding Affinity |
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