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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cyclooxygenase' and Ligand = 'BDBM50337281'   
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))
BDBM50337281
PNG
(3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
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PC cid
PC sid
UniChem
US Patent
n/an/a 740n/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...


US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50337281
PNG
(3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
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Article
PubMed
n/an/a 740n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of COX2 expressed in baculovirus infected SF-21 cells assessed as formation of PGH2 from PGG2 using arachidonic acid as substrate preincub...


J Med Chem 55: 2311-23 (2012)


Article DOI: 10.1021/jm201547v
BindingDB Entry DOI: 10.7270/Q2C24XGP
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50337281
PNG
(3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 740n/an/an/an/an/an/a



Perelman School of Medicine University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant COX2


Bioorg Med Chem Lett 22: 3492-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.085
BindingDB Entry DOI: 10.7270/Q24M95JQ
More data for this
Ligand-Target Pair