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Target
Prostaglandin G/H synthase 2
Ligand
BDBM22342
Substrate
BDBM22319
Meas. Tech.
COX Inhibitor Screening Assay
pH
8±n/a
Temperature
310.15±n/a K
IC50
262000±n/a nM
Citation
 Geronikaki, AA; Lagunin, AA; Hadjipavlou-Litina, DI; Eleftheriou, PT; Filimonov, DA; Poroikov, VV; Alam, I; Saxena, AK Computer-aided discovery of anti-inflammatory thiazolidinones with dual cyclooxygenase/lipoxygenase inhibition. J Med Chem 51:1601-9 (2008) [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:
BDBM22342
Synonyms:
(5E)-5-[(3-chlorophenyl)methylidene]-2-(1,3-thiazol-2-ylamino)-4,5-dihydro-1,3-thiazol-4-one | thiazolidinone derivative, 7
Type:
Small organic molecule
Emp. Form.:
C13H8ClN3OS2
Mol. Mass.:
321.805
SMILES:
Clc1cccc(C=C2SC(Nc3nccs3)=NC2=O)c1 |w:6.5,c:16|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM22319
Synonyms:
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid | Arachidonic acid | Arachidonic acid (AA) | CHEMBL15594 | [1-14C]Arachidonic acid
Type:
Unsaturated fatty acid
Emp. Form.:
C20H32O2
Mol. Mass.:
304.4669
SMILES:
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Structure:
Search PDB for entries with ligand similarity: