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BDBM28681 5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione::Avandia::BRL 49653::Brl-49653::CHEMBL121::ROSIGLITAZONE::ROSIGLITAZONE MALEATE::[3H]rosiglitazone::cid_5281055::rosiglitazone

SMILES: CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1

InChI Key: InChIKey=FLDPBMANMDLQTH-UHFFFAOYSA-N

Data: 21 KI  59 IC50  4 Kd  140 EC50

PDB links: 5 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 222 hits for monomerid = 28681   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 100n/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Transactivation of GAL4-fused PPARgamma ligand binding domain transfected in human HepG2 cells by luciferase reporter gene assay


J Med Chem 55: 8303-17 (2012)


Article DOI: 10.1021/jm300911g
BindingDB Entry DOI: 10.7270/Q24F1RWG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 20n/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Agonist activity at human GAL4-fused PPARgamma ligand binding domain expressed in HepG2 cells after 20 hrs by luciferase reporter gene transactivatio...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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74n/an/an/an/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Displacement of [3H]rosiglitazone from N-terminal His-tagged human PPARgamma ligand binding domain expressed in Escherichia coli BL21 DE3 cells by sc...


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/a 120n/an/an/an/an/a



Istituto Tumori"Giovanni Paolo II"

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma ligand binding domain by isothermal titration calorimetry


J Med Chem 55: 37-54 (2012)


Article DOI: 10.1021/jm201306q
BindingDB Entry DOI: 10.7270/Q23N24JP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 89.1n/an/an/an/a



Rikkyo University

Curated by ChEMBL


Assay Description
Transactivation of PPARgamma assessed as induction of alkaline phosphatase activity


Bioorg Med Chem Lett 20: 3344-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.031
BindingDB Entry DOI: 10.7270/Q2C53N33
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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136n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)


Bioorg Med Chem Lett 13: 3185-90 (2003)


Article DOI: 10.1016/s0960-894x(03)00702-9
BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro agonist activity tested for transactivation in human PPAR gamma-Gal4 chimeric COS-1 cells


Bioorg Med Chem Lett 13: 1801-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00257-9
BindingDB Entry DOI: 10.7270/Q2H994K2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a 250n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPAR gamma (peroxisome proliferator-activated gamma receptor)


Bioorg Med Chem Lett 13: 1801-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00257-9
BindingDB Entry DOI: 10.7270/Q2H994K2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a>3.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)


Bioorg Med Chem Lett 13: 1801-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00257-9
BindingDB Entry DOI: 10.7270/Q2H994K2
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 43n/an/an/an/a



Okayama University

Curated by ChEMBL


Assay Description
Transactivation of Gal4-fused human PPARgamma expressed in HEK293 cells after 16 to 20 hrs by luciferase reporter gene assay


J Med Chem 54: 331-41 (2011)


Article DOI: 10.1021/jm101233f
BindingDB Entry DOI: 10.7270/Q2TM7C3T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 190n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Binding affinity to PPARgamma LBD by fluorescence polarization based competitive binding assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 120n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Displacement of pan-PPAR fluormone from PPARgamma LBD by TR-FRET based LanthaScreen assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 2.40n/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Agonist activity at PPARgamma LBD in human 293H DA cells after 16 hrs by TR-FRET activation reporter assay


J Med Chem 55: 4978-89 (2012)


Article DOI: 10.1021/jm300068n
BindingDB Entry DOI: 10.7270/Q2ZP4769
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 100n/an/an/an/a



Kyorin Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Partial agonist activity at human PPARgamma-LBD expressed in CHO-K1 cells co-transfected with GAL4 assessed as luciferase activity by transactivation...


J Med Chem 53: 5012-24 (2010)


Article DOI: 10.1021/jm100443s
BindingDB Entry DOI: 10.7270/Q24J0G3H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 350n/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development LLC

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma LBD by cell based luciferase reporter gene assay


J Med Chem 54: 788-808 (2012)


Article DOI: 10.1021/jm101063h
BindingDB Entry DOI: 10.7270/Q208668Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/a 832n/an/an/an/an/an/a



Northeastern Ohio Universities

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-B after 15 mins


Bioorg Med Chem Lett 20: 5295-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.128
BindingDB Entry DOI: 10.7270/Q2S46SX1
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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4.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of human MAOB expressed in Pichia pastoris


ACS Med Chem Lett 3: 39-42 (2012)


Article DOI: 10.1021/ml200196p
BindingDB Entry DOI: 10.7270/Q2JH3N7W
More data for this
Ligand-Target Pair
Monoamine Oxidase Type B (MAO-B)


(Rattus norvegicus (rat))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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5.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of rat MAOB expressed in Pichia pastoris


ACS Med Chem Lett 3: 39-42 (2012)


Article DOI: 10.1021/ml200196p
BindingDB Entry DOI: 10.7270/Q2JH3N7W
More data for this
Ligand-Target Pair
Amine oxidase (flavin-containing) A


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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2.76E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of human MAOA expressed in Pichia pastoris


ACS Med Chem Lett 3: 39-42 (2012)


Article DOI: 10.1021/ml200196p
BindingDB Entry DOI: 10.7270/Q2JH3N7W
More data for this
Ligand-Target Pair
Monoamine oxidase


(Rattus norvegicus (rat))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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3.26E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of rat MAOA expressed in Pichia pastoris


ACS Med Chem Lett 3: 39-42 (2012)


Article DOI: 10.1021/ml200196p
BindingDB Entry DOI: 10.7270/Q2JH3N7W
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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n/an/an/an/a 11n/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Modulation of full-length human pSG5-fused PPARgamma expressed in MG-63 cells co-expressing pGV-P2-PPRE after 24 hrs by luciferase reporter gene base...


Eur J Med Chem 54: 522-33 (2012)


Article DOI: 10.1016/j.ejmech.2012.05.040
BindingDB Entry DOI: 10.7270/Q2CV4JS3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/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/h2-9,22H,10-12H2,1H3,(H,20,23)
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120n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to human Peroxisome proliferator activated receptor gamma using scintillation proximity assay


Bioorg Med Chem Lett 11: 3111-3 (2001)


Article DOI: 10.1016/s0960-894x(01)00649-7
BindingDB Entry DOI: 10.7270/Q2B27TKM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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