Reaction Details  Report a problem with these data
Target
Prostaglandin G/H synthase 2
Ligand
BDBM50153045
Substrate
n/a
Meas. Tech.
ChEMBL_306197 (CHEMBL830991)
IC50
>100000±n/a nM
Citation
 Di Nunno, L; Vitale, P; Scilimati, A; Tacconelli, S; Patrignani, P Novel synthesis of 3,4-diarylisoxazole analogues of valdecoxib: reversal cyclooxygenase-2 selectivity by sulfonamide group removal. J Med Chem 47:4881-90 (2004) [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:
BDBM50153045
Synonyms:
2,4,6-Trimethyl-3-[5-methyl-4-(4-sulfamoyl-phenyl)-isoxazol-3-yl]-benzenesulfonamide | CHEMBL189701
Type:
Small organic molecule
Emp. Form.:
C19H21N3O5S2
Mol. Mass.:
435.517
SMILES:
Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1c(C)cc(C)c(c1C)S(N)(=O)=O |(2.85,-4.11,;1.35,-3.77,;.26,-4.79,;-1.07,-4.04,;-.77,-2.56,;.74,-2.37,;1.55,-1.1,;.82,.27,;1.65,1.57,;3.19,1.5,;3.9,.13,;3.07,-1.17,;4.02,2.8,;4.86,4.1,;5.32,1.97,;2.72,3.64,;-1.86,-1.47,;-3.34,-1.89,;-3.75,-3.37,;-4.42,-.8,;-4.01,.69,;-5.08,1.76,;-2.53,1.08,;-1.45,-.01,;.03,.34,;-2.16,2.57,;-1.76,4.05,;-3.66,2.96,;-.66,2.17,)|
Structure:
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