Reaction Details Report a problem with these data
Target
Prostaglandin G/H synthase 1
Ligand
BDBM50169047
Substrate
n/a
Meas. Tech.
ChEMBL_800951 (CHEMBL1948678)
IC50
1480±n/a nM
Citation
 Su, H; Xie, Y; Liu, WB; You, SL Methyl-monofluorination of ibuprofen selectively increases its inhibitory activity toward cyclooxygenase-1 leading to enhanced analgesic activity and reduced gastric damage in vivo. Bioorg Med Chem Lett 21:3578-82 (2011) [PubMed]  Article 
Target
Name:
Prostaglandin G/H synthase 1
Synonyms:
COX-1 | COX1 | Cyclooxygenase | Cyclooxygenase-1 | Cyclooxygenase-1 (COX-1) | PGH1_HUMAN | PTGS1 | Prostaglandin G/H synthase (cyclooxygenase)
Type:
Enzyme
Mol. Mass.:
68692.62
Organism:
Homo sapiens (Human)
Description:
P23219
Residue:
599
Sequence:
MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPGLWTWLRNSLRPSPSFTHFLLTHGRWFWEFVNATFIREMLMRLVLTVRSNLIPSPPTYNSAHDYISWESFSNVSYYTRILPSVPKDCPTPMGTKGKKQLPDAQLLARRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQVLDGEMYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATLWLREHNRVCDLLKAEHPTWGDEQLFQTTRLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGVQFQYRNRIAMEFNHLYHWHPLMPDSFKVGSQEYSYEQFLFNTSMLVDYGVEALVDAFSRQIAGRIGGGRNMDHHILHVAVDVIRESREMRLQPFNEYRKRFGMKPYTSFQELVGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEIGAPFSLKGLLGNPICSPEYWKPSTFGGEVGFNIVKTATLKKLVCLNTKTCPYVSFRVPDASQDDGPAVERPSTEL
  
Inhibitor
Name:
BDBM50169047
Synonyms:
(S)-2-(4-Isobutyl-phenyl)-propionic acid | (S)-2-(4-isobutylphenyl)propanoic acid | (S)-ibuprofen | CHEMBL175 | DEXIBUPROFEN | IBUPROFEN LYSINE
Type:
Small organic molecule
Emp. Form.:
C13H18O2
Mol. Mass.:
206.2808
SMILES:
CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O |r|
Structure:
Search PDB for entries with ligand similarity: