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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin G/H synthase 2' and Ligand = 'BDBM22975'   
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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22975
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]-N-(2-phenox...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
Show InChI InChI=1S/C22H20Cl2N2O2/c1-15-11-12-18(23)21(20(15)24)26-19-10-6-5-9-17(19)22(27)25-13-14-28-16-7-3-2-4-8-16/h2-12,26H,13-14H2,1H3,(H,25,27)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 150n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
For the time-dependent inhibition studies, COX enzyme was incubated with test compounds for 20 min and then analyzed for remaining COX activity by tr...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM22975
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]-N-(2-phenox...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
Show InChI InChI=1S/C22H20Cl2N2O2/c1-15-11-12-18(23)21(20(15)24)26-19-10-6-5-9-17(19)22(27)25-13-14-28-16-7-3-2-4-8-16/h2-12,26H,13-14H2,1H3,(H,25,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 400n/an/an/an/an/a37



Vanderbilt University School of Medicine



Assay Description
Inhibition assays in triplicate were performed by preincubating enzyme (60-80 nM) and inhibitors (0-5 mM) for 20 min at 25°C followed by the add...


Proc Natl Acad Sci U S A 97: 925-30 (2000)


Article DOI: 10.1073/pnas.97.2.925
BindingDB Entry DOI: 10.7270/Q2XP736G
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM22975
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]-N-(2-phenox...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
Show InChI InChI=1S/C22H20Cl2N2O2/c1-15-11-12-18(23)21(20(15)24)26-19-10-6-5-9-17(19)22(27)25-13-14-28-16-7-3-2-4-8-16/h2-12,26H,13-14H2,1H3,(H,25,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 400n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the wild type murine Prostaglandin G/H synthase 2 wildtype enzyme


Bioorg Med Chem Lett 12: 521-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM22975
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]-N-(2-phenox...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
Show InChI InChI=1S/C22H20Cl2N2O2/c1-15-11-12-18(23)21(20(15)24)26-19-10-6-5-9-17(19)22(27)25-13-14-28-16-7-3-2-4-8-16/h2-12,26H,13-14H2,1H3,(H,25,27)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 550n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the Arg120Ala murine COX-2 mutant enzyme


Bioorg Med Chem Lett 12: 521-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22975
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]-N-(2-phenox...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
Show InChI InChI=1S/C22H20Cl2N2O2/c1-15-11-12-18(23)21(20(15)24)26-19-10-6-5-9-17(19)22(27)25-13-14-28-16-7-3-2-4-8-16/h2-12,26H,13-14H2,1H3,(H,25,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 6.60E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay


Bioorg Med Chem Lett 12: 521-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BP0247
More data for this
Ligand-Target Pair