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Target
Prostaglandin G/H synthase 2
Ligand
BDBM50009859
Substrate
n/a
Meas. Tech.
ChEMBL_159908 (CHEMBL768957)
IC50
30000±n/a nM
Citation
 Janusz, JM; Young, PA; Ridgeway, JM; Scherz, MW; Enzweiler, K; Wu, LI; Gan, L; Chen, J; Kellstein, DE; Green, SA; Tulich, JL; Rosario-Jansen, T; Magrisso, IJ; Wehmeyer, KR; Kuhlenbeck, DL; Eichhold, TH; Dobson, RL New cyclooxygenase-2/5-lipoxygenase inhibitors. 3. 7-tert-butyl-2, 3-dihydro-3,3-dimethylbenzofuran derivatives as gastrointestinal safe antiinflammatory and analgesic agents: variations at the 5 position. J Med Chem 41:3515-29 (1998) [PubMed]  Article 
Target
Name:
Prostaglandin G/H synthase 2
Synonyms:
COX2 | Cyclooxygenase | Cyclooxygenase 2 (COX-2) | Cyclooxygenase-2 | Cyclooxygenase-2 (COX-2 AA) | Cyclooxygenase-2 (COX-2 AEA) | Cyclooxygenase-2 (COX-2) | PGH synthase 2 | PGH2_HUMAN | PGHS-2 | PHS II | PTGS2 | Prostaglandin E synthase/G/H synthase 2 | Prostaglandin H2 synthase 2 | Prostaglandin-endoperoxide synthase 2
Type:
Enzyme
Mol. Mass.:
69003.89
Organism:
Homo sapiens (Human)
Description:
Recombinant Cox-2 provided by Cayman (Cayman Chemical Co.,Ann Arbor, MI).
Residue:
604
Sequence:
MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL
  
Inhibitor
Name:
BDBM50009859
Synonyms:
(+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alpha-methyl-4-(2-methylpropyl)benzeneacetic acid | (+-)-ibuprofen | (+-)-p-isobutylhydratropic acid | (4-isobutylphenyl)-alpha-methylacetic acid | (RS)-ibuprofen | 2-(4-isobutylphenyl)propanoic acid | 2-[4-(2-methylpropyl)phenyl]propanoic acid | 4-isobutylhydratropic acid | Advil | Brufen | CHEMBL521 | IBUPROFEN LYSINE | Ibuprofen | Ibuprofen (1) | Motrin | alpha-(4-isobutylphenyl)propionic acid | alpha-(p-isobutylphenyl)propionic acid
Type:
Small organic molecule
Emp. Form.:
C13H18O2
Mol. Mass.:
206.2808
SMILES:
CC(C)Cc1ccc(cc1)C(C)C(O)=O
Structure:
Search PDB for entries with ligand similarity: