Ligand |
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| Ligand Name: 6-acetyl-UMP | ||
| Canonical SMILES: CC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O | ||
| Standard InChI: InChI=1S/C11H15N2O10P/c1-4(14)5-2-7(15)12-11(18)13(5)10-9(17)8(16)6(23-10)3-22-24(19,20)21/h2,6,8-10,16-17H,3H2,1H3,(H,12,15,18)(H2,19,20,21)/p-2/t6-,8-,9-,10-/m1/s1 | ||
| HET Code: UEP | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H13N2O10P-2 | Mol. Weight: 364.0319 | logP: -3.7963 |
| HBD: 3 | HBA: 11 | |
| #Rotatable Bonds: 5 | TPSA: 194.04 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 314 | A | 26.32 | 5.65 | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 24000 nM |