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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase' and Ligand = 'BDBM50089655'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclooxygenase


(Homo sapiens (Human))
BDBM50089655
PNG
(CHEMBL3576976)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1cc(C(=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2ccccc12 |r|
Show InChI InChI=1/C28H27N5O9S/c1-16-6-8-18(9-7-16)43(41,42)33-14-20(19-4-2-3-5-23(19)33)25(36)27(38)32-22(12-17-13-29-15-30-17)26(37)31-21(28(39)40)10-11-24(34)35/h2-9,13-15,21-22H,10-12H2,1H3,(H,29,30)(H,31,37)(H,32,38)(H,34,35)(H,39,40)/t21-,22-/s2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
12n/an/an/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometry


Eur J Med Chem 97: 104-23 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.044
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50089655
PNG
(CHEMBL3576976)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1cc(C(=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2ccccc12 |r|
Show InChI InChI=1/C28H27N5O9S/c1-16-6-8-18(9-7-16)43(41,42)33-14-20(19-4-2-3-5-23(19)33)25(36)27(38)32-22(12-17-13-29-15-30-17)26(37)31-21(28(39)40)10-11-24(34)35/h2-9,13-15,21-22H,10-12H2,1H3,(H,29,30)(H,31,37)(H,32,38)(H,34,35)(H,39,40)/t21-,22-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 540n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using arachidonic acid as substrate pretreated with compound for 20 mins prior...


Eur J Med Chem 97: 104-23 (2015)


Article DOI: 10.1016/j.ejmech.2015.04.044
More data for this
Ligand-Target Pair