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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Peroxisome proliferator-activated receptor gamma' and Ligand = 'BDBM50157917'   
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
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50157917
PNG
((2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFL...)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2cc(OC(F)(F)F)ccc12 |r|
Show InChI InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of human Peroxisome proliferator activated receptor gamma


Bioorg Med Chem Lett 15: 357-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.068
BindingDB Entry DOI: 10.7270/Q27W6BNP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50157917
PNG
((2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFL...)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2cc(OC(F)(F)F)ccc12 |r|
Show InChI InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from human recombinant GST-fused PPARgamma expressed in Escherichia coli by scintillation proximity assay


J Med Chem 52: 3846-54 (2009)


Article DOI: 10.1021/jm900097m
BindingDB Entry DOI: 10.7270/Q2GF0TDR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50157917
PNG
((2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFL...)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2cc(OC(F)(F)F)ccc12 |r|
Show InChI InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human peroxisome proliferator activated receptor gamma binding


Bioorg Med Chem Lett 15: 2437-40 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.092
BindingDB Entry DOI: 10.7270/Q2CF9PM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50157917
PNG
((2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFL...)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2cc(OC(F)(F)F)ccc12 |r|
Show InChI InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant PPARgamma expressed in COS1 cells coexpressing GAL4 assessed as transcriptional activity after 48 hrs by lucife...


J Med Chem 52: 3846-54 (2009)


Article DOI: 10.1021/jm900097m
BindingDB Entry DOI: 10.7270/Q2GF0TDR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50157917
PNG
((2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFL...)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2cc(OC(F)(F)F)ccc12 |r|
Show InChI InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Universit£ Degli Studi di Bari "Aldo Moro"

Curated by ChEMBL


Assay Description
Modulation of 6His-tagged PPARgamma isoform 1 LBD (203 to 477 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as in...


Eur J Med Chem 176: 326-342 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.012
BindingDB Entry DOI: 10.7270/Q2HQ43BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50157917
PNG
((2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFL...)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2cc(OC(F)(F)F)ccc12 |r|
Show InChI InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation


Bioorg Med Chem Lett 15: 2437-40 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.092
BindingDB Entry DOI: 10.7270/Q2CF9PM8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50157917
PNG
((2S)-2-(3-{[1-(4-METHOXYBENZOYL)-2-METHYL-5-(TRIFL...)
Show SMILES COc1ccc(cc1)C(=O)n1c(C)c(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2cc(OC(F)(F)F)ccc12 |r|
Show InChI InChI=1S/C28H24F3NO6/c1-16-23(14-18-5-4-6-21(13-18)37-17(2)27(34)35)24-15-22(38-28(29,30)31)11-12-25(24)32(16)26(33)19-7-9-20(36-3)10-8-19/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



Universitat Rovira i Virgili (URV)

Curated by ChEMBL


Assay Description
Activity at full length PPARgamma (unknown origin) transfected in 293T cells assessed as transactivation activity by UAS-luciferase reporter gene ass...


J Med Chem 58: 5381-94 (2015)


Article DOI: 10.1021/jm501155f
BindingDB Entry DOI: 10.7270/Q2K07601
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)