Ligand |
||
 | ||
| Ligand Name: 5-FLUORO-2'-DEOXY-UMP | ||
| Canonical SMILES: O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O | ||
| Standard InChI: InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1 | ||
| HET Code: UFP | PubChem: 8642 | |
| DrugBank: DB03761 | ChEMBL: CHEMBL886 | |
| Molecular Formula: C9H12FN2O8P | Mol. Weight: 326.03152 | logP: -1.5666 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 4 | TPSA: 151.08 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | CYS 189 | A | 33.65 | 12.47 | Aryl Halide |  |
Binding Affinity |
|
| Database Name | Value |
| BindingDB | IC50 : 42 nM , IC50 : 10000 nM , Ki : 30 nM , IC50 : 8 nM , Ki : 10 nM , Ki : 20 nM , Ki : 14 nM , IC50 : 17 nM |