Crystallization (Comment) | Organism |
---|---|
molecular docking studies with inhibitors. Position and size of substituted groups plays a key role in the binding conformation of the compounds. Compounds without branches, and p-substituted compounds tend to bind LTA4H in the channel, forming a hydrogen bond between the pyrrolidine nitrogen atom and Gly269 main-chain oxygen atom. o- or m-Substituted compounds can stay at the entrance part of the pocket in a reversed orientation with three hydrogen bonds, the nitrogen atom to Gln136, the oxygen atom connected to alkyl group to His295, and the oxygen atom connected to bibenzyl to Gly268 main-chain nitrogen atom | Homo sapiens |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
1-(2-(4-(2-(trifluoromethyl)phenoxy)phenoxy)ethyl)pyrrolidine | dual target inhibitor against cyclooxygenase COX-2 and leukotriene A4 hydrolyase in the enzyme assays and the human whole blood assay with IC50 values in the micromolar to submicromolar range. Inhibitor shows good selectivity for COX-2 over COX-1 | Homo sapiens | |
1-(2-(4-(2-nitrophenoxy)phenoxy)ethyl)pyrrolidine | dual target inhibitor against cyclooxygenase COX-2 and leukotriene A4 hydrolyase in the enzyme assays and the human whole blood assay with IC50 values in the micromolar to submicromolar range. Inhibitor shows good selectivity for COX-2 over COX-1 | Homo sapiens | |
1-(2-(4-(4-chlorophenoxy)phenoxy)ethyl)pyrrolidine | - |
Homo sapiens | |
1-(2-(4-(4-fluorophenoxy)phenoxy)ethyl)pyrrolidine | - |
Homo sapiens | |
1-(2-(4-(4-nitrophenoxy)phenoxy)ethyl)pyrrolidine | - |
Homo sapiens | |
1-(2-(4-phenoxyphenoxy)ethyl)pyrrolidine | i.e. nimesulide | Homo sapiens |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | - |
- |
- |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.00003 | - |
pH 7.4, 37°C | Homo sapiens | 1-(2-(4-phenoxyphenoxy)ethyl)pyrrolidine | |
0.00004 | - |
pH 7.4, 37°C | Homo sapiens | 1-(2-(4-(4-chlorophenoxy)phenoxy)ethyl)pyrrolidine | |
0.00008 | - |
pH 7.4, 37°C | Homo sapiens | 1-(2-(4-(4-fluorophenoxy)phenoxy)ethyl)pyrrolidine | |
0.00022 | - |
pH 7.4, 37°C | Homo sapiens | 1-(2-(4-(2-(trifluoromethyl)phenoxy)phenoxy)ethyl)pyrrolidine | |
0.00037 | - |
pH 7.4, 37°C | Homo sapiens | 1-(2-(4-(4-nitrophenoxy)phenoxy)ethyl)pyrrolidine | |
0.00068 | - |
pH 7.4, 37°C | Homo sapiens | 1-(2-(4-(2-nitrophenoxy)phenoxy)ethyl)pyrrolidine |