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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50002081   
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))
BDBM28661
PNG
(2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
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Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a


TBA

Assay Description
Transactivation of GAL4-fused human PPARgamma LBD expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.11.006
BindingDB Entry DOI: 10.7270/Q25B0531
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM28661
PNG
(2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
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PubMed
n/an/an/an/a 7.70E+3n/an/an/an/a


TBA

Assay Description
Transactivation of GAL4-fused human PPARalpha LBD expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.11.006
BindingDB Entry DOI: 10.7270/Q25B0531
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Mus musculus)
BDBM50192829
PNG
(CHEMBL3958704 | US10188627, Compound 8a)
Show SMILES CN(Cc1ccccc1OC\C=C(/C)CCC(O)=O)C(=O)c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C26H27NO5/c1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b19-15+
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n/an/an/an/a 270n/an/an/an/a


TBA

Assay Description
Transactivation of mouse PPARdelta by cell-based luciferase reporter gene assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.11.006
BindingDB Entry DOI: 10.7270/Q25B0531
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50192829
PNG
(CHEMBL3958704 | US10188627, Compound 8a)
Show SMILES CN(Cc1ccccc1OC\C=C(/C)CCC(O)=O)C(=O)c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C26H27NO5/c1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b19-15+
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Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a


TBA

Assay Description
Transactivation of GAL4-fused human PPARgamma LBD expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.11.006
BindingDB Entry DOI: 10.7270/Q25B0531
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM50192829
PNG
(CHEMBL3958704 | US10188627, Compound 8a)
Show SMILES CN(Cc1ccccc1OC\C=C(/C)CCC(O)=O)C(=O)c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C26H27NO5/c1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b19-15+
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PubMed
n/an/an/an/a 6.10E+3n/an/an/an/a


TBA

Assay Description
Transactivation of GAL4-fused human PPARalpha LBD expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.11.006
BindingDB Entry DOI: 10.7270/Q25B0531
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM28661
PNG
(2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
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n/an/an/an/a 2.60n/an/an/an/a


TBA

Assay Description
Transactivation of GAL4-fused human PPARdelta LBD expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.11.006
BindingDB Entry DOI: 10.7270/Q25B0531
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Mus musculus)
BDBM28661
PNG
(2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
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PubMed
n/an/an/an/a 70n/an/an/an/a


TBA

Assay Description
Transactivation of mouse PPARdelta by cell-based luciferase reporter gene assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.11.006
BindingDB Entry DOI: 10.7270/Q25B0531
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50192829
PNG
(CHEMBL3958704 | US10188627, Compound 8a)
Show SMILES CN(Cc1ccccc1OC\C=C(/C)CCC(O)=O)C(=O)c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C26H27NO5/c1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b19-15+
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CHEMBL
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Article
PubMed
n/an/an/an/a 37n/an/an/an/a


TBA

Assay Description
Transactivation of GAL4-fused human PPARdelta LBD expressed in African green monkey CV1 cells after 24 hrs by luciferase reporter gene assay


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.11.006
BindingDB Entry DOI: 10.7270/Q25B0531
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)