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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase 2' and Monomerid = 50168766   
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 E synthase 2


(Homo sapiens (Human))
BDBM50168766
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbipheny...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1C
Show InChI InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)


Bioorg Med Chem Lett 15: 3352-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.027
BindingDB Entry DOI: 10.7270/Q21R6Q1X
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM50168766
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbipheny...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1C
Show InChI InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human mPGES2


Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM50168766
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbipheny...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1C
Show InChI InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of mPGES2


J Med Chem 51: 4059-67 (2008)


Article DOI: 10.1021/jm800197b
BindingDB Entry DOI: 10.7270/Q27W6C0K
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM50168766
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbipheny...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1C
Show InChI InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibition against recombinant human mPGES-2


Bioorg Med Chem Lett 15: 3352-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.027
BindingDB Entry DOI: 10.7270/Q21R6Q1X
More data for this
Ligand-Target Pair