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PDB code 2PRG

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (271/271 = 100%)
(Homo sapiens (human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
PDB
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27n/an/an/an/an/an/an/an/a



Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma ligand binding domain (unknown origin) using fluormone Pan-PPAR green tracer by TR-FRET assay based competitive ligand ...


Bioorg Med Chem Lett 25: 2579-83 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (271/271 = 100%)
(Homo sapiens (human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/a 76n/an/an/an/an/an/a



Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma ligand binding domain (unknown origin) using fluormone Pan-PPAR green tracer by TR-FRET assay based competitive ligand ...


Bioorg Med Chem Lett 25: 2579-83 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma

  (266/271 = 98%)
(Mus musculus)
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/an/an/a 30n/an/an/an/a



Institute of Chinese Materia Medica

Curated by ChEMBL


Assay Description
Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay


J Nat Prod 77: 1594-600 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (271/271 = 100%)
(Homo sapiens (human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
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n/an/an/an/a 39n/an/an/an/a



Universit£"G. d'Annunzio"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-PPARgamma ligand binding domain expressed in human HepG2 cells by luciferase reporter gene assay


Eur J Med Chem 89: 817-25 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (271/271 = 100%)
(Homo sapiens (human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
PDB
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n/an/an/an/a 40n/an/an/an/a



Universit£ degli Studi di Bari 'Aldo Moro'

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-DNA binding domain fused human PPARgamma ligand binding domain expressed in human HepG2 cells assessed as receptor transacti...


Eur J Med Chem 90: 583-94 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (271/271 = 100%)
(Homo sapiens (human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
PDB
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n/an/an/an/a 87n/an/an/an/a



Instituto de Química Médica, Consejo Superior de Investigaciones Científicas (IQM-CSIC) , Juan de la Cierva 3, E-28006 Madrid, Spain.

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma transfected in human MCF7 cells after 16 hrs by luciferase reporter gene assay


J Med Chem 58: 6639-52 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor

  (271/271 = 100%)
(Homo sapiens (human))
BDBM50030474
PNG
(Avandamet | Avandaryl | Avandia | BRL-49653 | CHEB...)
Show SMILES CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Show InChI InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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n/an/an/an/a 10n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in HEK293 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 24: 5265-7 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output