Ligand |
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| Ligand Name: 5-NO2dUMP | ||
| Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc([N+]([O-])=O)c(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C9H12N3O10P/c13-5-1-7(22-6(5)3-21-23(18,19)20)11-2-4(12(16)17)8(14)10-9(11)15/h2,5-7,13H,1,3H2,(H,10,14,15)(H2,18,19,20)/t5-,6+,7+/m0/s1 | ||
| HET Code: NDU | PubChem: 149015 | |
| DrugBank: - | ChEMBL: CHEMBL1234672 | |
| Molecular Formula: C9H12N3O10P | Mol. Weight: 353.02603 | logP: -1.7975 |
| HBD: 4 | HBA: 9 | |
| #Rotatable Bonds: 5 | TPSA: 194.22 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 146 | A | 34.45 | 12.27 | Vinyl Carbonyl |  |
Binding Affinity |
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