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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with Target = 'Prostaglandin E synthase' and Ligand = 'BDBM50006805'   
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


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES-1 (unknown origin)


J Med Chem 56: 3296-309 (2013)


Article DOI: 10.1021/jm301900x
BindingDB Entry DOI: 10.7270/Q2TB188S
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of M£nster

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mPGES-1 in assessed as conversion of PGH2 into PGE2 at 20 degC after 5 mins by HPLC-UV analysis


Eur J Med Chem 48: 153-63 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.009
BindingDB Entry DOI: 10.7270/Q2Z3203F
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant mPGES-1 using PGH2 as substrate incubated 20 mins prior to substrate addition measured after 30 secs by EIA


Bioorg Med Chem Lett 23: 907-11 (2013)


Article DOI: 10.1016/j.bmcl.2012.10.040
BindingDB Entry DOI: 10.7270/Q2Z3210H
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of M£nster

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1


Eur J Med Chem 48: 153-63 (2012)


Article DOI: 10.1016/j.ejmech.2011.12.009
BindingDB Entry DOI: 10.7270/Q2Z3203F
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Pfizer Inc. St. Louis Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human mPGES1


Bioorg Med Chem Lett 20: 1604-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.060
BindingDB Entry DOI: 10.7270/Q25X292V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 1.91E+3n/an/an/an/a7.020



Universiti Kebangsaan Malaysia, Jalan Raja Muda Abdul Aziz, 50300, Kuala Lumpur, Malaysia



Assay Description
The assay buffer contained 100 mM KHPO4 (pH 7.0), 2 mM EDTA and 2.5 mM reduced GSH. 100 µL of reaction buffer containing human recombinant mPGES...


Chem Biol Drug Des 83: 670-81 (2014)


Article DOI: 10.1111/cbdd.12280
BindingDB Entry DOI: 10.7270/Q26H4G2V
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in human A549 cell microsomes using PGH2 as substrate assessed as suppression of interleukin-1beta-stimulated PGE2 production in...


Bioorg Med Chem Lett 26: 94-9 (2015)


BindingDB Entry DOI: 10.7270/Q2PR7XT0
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL1beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2


Bioorg Med Chem 17: 7924-32 (2009)


Article DOI: 10.1016/j.bmc.2009.10.025
BindingDB Entry DOI: 10.7270/Q25T3KK7
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of PGES1 in human A549 cell microsome assessed as PGE2 formation by cell-free assay


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as inhibition of PGE2 formation incubated for 15 mins before ad...


J Nat Prod 74: 1779-86 (2011)


Article DOI: 10.1021/np200343t
BindingDB Entry DOI: 10.7270/Q26974ND
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated...


Bioorg Med Chem 24: 820-6 (2016)


BindingDB Entry DOI: 10.7270/Q2JH3P1M
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.11E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 in IL-1beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level...


J Med Chem 52: 4968-72 (2009)


Article DOI: 10.1021/jm900481c
BindingDB Entry DOI: 10.7270/Q29C6XGX
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Eberhard Karls University

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as inhibition of PGE2 formation from PGH2 after 15 mins by RP-HPLC a...


J Med Chem 55: 8958-62 (2012)


Article DOI: 10.1021/jm3010543
BindingDB Entry DOI: 10.7270/Q20Z74FD
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 from human A549 cell microsomal membranes using PGH2 as substrate incubated 15 mins prior to substrate addition measured after ...


J Med Chem 56: 9031-44 (2013)


Article DOI: 10.1021/jm401557w
BindingDB Entry DOI: 10.7270/Q24B32R4
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.40E+3n/an/an/an/an/an/a



ZAFES/LiFF/Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins by RP-HPLC an...


J Med Chem 54: 4490-507 (2011)


Article DOI: 10.1021/jm200092b
BindingDB Entry DOI: 10.7270/Q2XG9S8B
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Eberhard Karls University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins


Bioorg Med Chem 19: 3394-401 (2011)


Article DOI: 10.1016/j.bmc.2011.04.034
BindingDB Entry DOI: 10.7270/Q2DV1K62
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 formation incubated for 15 mins using...


Bioorg Med Chem 23: 4839-45 (2015)


BindingDB Entry DOI: 10.7270/Q2M90BF8
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cells preincubated for 15 mins followed by substrate addition measured af...


J Nat Prod 77: 1445-51 (2014)


Article DOI: 10.1021/np500198g
BindingDB Entry DOI: 10.7270/Q23X887B
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen

Curated by ChEMBL


Assay Description
Inhibition of mPGES1


J Med Chem 51: 8068-76 (2008)


Article DOI: 10.1021/jm801085s
BindingDB Entry DOI: 10.7270/Q2639QN4
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Athens

Curated by ChEMBL




J Nat Prod 80: 699-706 (2017)


Article DOI: 10.1021/acs.jnatprod.6b01008
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Dipartimento di Scienze del Farmaco, UniversitÓ del Piemonte Orientale , Largo Donegani 2, 28100 Novara, Italy.

Curated by ChEMBL




J Nat Prod 80: 731-734 (2017)


Article DOI: 10.1021/acs.jnatprod.6b01126
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2


Bioorg Med Chem Lett 21: 1329-33 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.049
BindingDB Entry DOI: 10.7270/Q2WS8TJR
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Kookmin University

Curated by ChEMBL


Assay Description
Inhibition of microsomal PGES1 using PGH2 as substrate by RP-HPLC method


Bioorg Med Chem Lett 22: 7335-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.085
BindingDB Entry DOI: 10.7270/Q2VH5Q04
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 3.90E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of mPGES1 (unknown origin) using PGH2 as substrate incubated for 30 mins prior to substrate addition by PGH2-coupled spectrophotometric an...


Bioorg Med Chem Lett 23: 75-80 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.019
BindingDB Entry DOI: 10.7270/Q2DB8359
More data for this
Ligand-Target Pair