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PDB code 1NYX

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 9 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

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50109551
PNG
((2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY...)
Show SMILES CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc23)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
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90n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity for human peroxisome proliferator activated receptor gamma


J Med Chem 47: 4118-27 (2004)

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

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50109551
PNG
((2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY...)
Show SMILES CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc23)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
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n/an/a 92n/an/an/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Receptor binding affinity of the compound to human Peroxisome proliferator activated receptor gamma against [3H]-ragalitazar radioligand


J Med Chem 46: 1306-17 (2003)

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

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50109551
PNG
((2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY...)
Show SMILES CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc23)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
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n/an/an/an/a 600n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
Agonistic activity of the compound for human Peroxisome proliferator activated receptor gamma


J Med Chem 46: 1306-17 (2003)

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

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50109551
PNG
((2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY...)
Show SMILES CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc23)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
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n/an/an/an/a 575n/an/an/an/a


TBA

Assay Description
Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter ge...


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

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50109551
PNG
((2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY...)
Show SMILES CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc23)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
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n/an/an/an/a 575n/an/an/an/a


TBA

Assay Description
Transactivation of GAL4-fused Homo sapiens (human) PPARgamma DNA binding domain expressed in African green monkey CV1 cells by luciferase reporter ge...


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

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50109551
PNG
((2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY...)
Show SMILES CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc23)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
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n/an/an/an/a 600n/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay


Bioorg Med Chem Lett 22: 7075-9 (2012)

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

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50109551
PNG
((2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY...)
Show SMILES CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc23)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
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n/an/an/an/a 570n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
In vitro activation of human peroxisome proliferator activated receptor gamma (PPAR gamma)


Bioorg Med Chem Lett 13: 257-60 (2002)

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

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50109551
PNG
((2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY...)
Show SMILES CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc23)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
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n/an/an/an/a 570n/an/an/an/a



Novo Nordisk A/S

Curated by ChEMBL


Assay Description
In vitro transactivation using receptor transactivation assay against hPPAR gamma


J Med Chem 45: 789-804 (2002)

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

  (276/276 = 100%)
(Homo sapiens (human))
BDBM50109551
PNG
((2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY...)
Show SMILES CCO[C@@H](Cc1ccc(OCCN2c3ccccc3Oc3ccccc23)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
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n/an/an/an/a 570n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Effective concentration against human peroxisome proliferator activated receptor gamma in Gal4 transactivation assay


J Med Chem 47: 4118-27 (2004)

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