Ligand |
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| Ligand Name: 5-FLUORO-UMP | ||
| Canonical SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1 | ||
| HET Code: 5FU | PubChem: 150856 | |
| DrugBank: - | ChEMBL: CHEMBL474163 | |
| Molecular Formula: C9H12FN2O9P | Mol. Weight: 342.02646 | logP: -2.5958 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 4 | TPSA: 171.31 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | LYS 125 | A | 20.4 | 8.93 | Aryl Halide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 18200 nM |
| BindingDB | Ki : 98000 nM |