Target
Prostaglandin G/H synthase 2
Ligand
BDBM50063787
Substrate
n/a
Meas. Tech.
ChEMBL_159934 (CHEMBL766988)
IC50
220±n/a nM
Citation
 Janusz, JMYoung, PARidgeway, JMScherz, MWEnzweiler, KWu, LIGan, LDarolia, RMatthews, RSHennes, DKellstein, DEGreen, SATulich, JLRosario-Jansen, TMagrisso, IJWehmeyer, KRKuhlenbeck, DLEichhold, THDobson, RLSirko, SPFarmer, RW New cyclooxygenase-2/5-lipoxygenase inhibitors. 1. 7-tert-buty1-2,3-dihydro-3,3-dimethylbenzofuran derivatives as gastrointestinal safe antiinflammatory and analgesic agents: discovery and variation of the 5-keto substituent. J Med Chem 41:1112-23 (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:
BDBM50063787
Synonyms:
1-(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-4-cyclopropyl-butan-1-one | 1-(7-tert-butyl-3,3-dimethyl-2,3-dihydrobenzofuran-5-yl)-4-cyclopropylbutan-1-one | CHEMBL13623
Type:
Small organic molecule
Emp. Form.:
C21H30O2
Mol. Mass.:
314.4617
SMILES:
CC(C)(C)c1cc(cc2c1OCC2(C)C)C(=O)CCCC1CC1
Structure:
Search PDB for entries with ligand similarity: