Ligand |
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| Ligand Name: 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione | ||
| Canonical SMILES: CC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C9H10N2O3/c1-5(12)3-4-7-6(2)10-9(14)11-8(7)13/h3-4H,1-2H3,(H2,10,11,13,14)/b4-3+ | ||
| HET Code: OYG | PubChem: 145946112 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H10N2O3 | Mol. Weight: 194.06914 | logP: -0.02618 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 82.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 43 | A | 15.8 | 5.39 | Ketone |  |
Binding Affinity |
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