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PDB code 2I4Z

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 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

  (282/283 > 99%)
(Homo sapiens (human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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971n/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...


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

  (282/283 > 99%)
(Homo sapiens (human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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971 -34.0n/an/an/an/an/a7.522



Consiglio Nazionale delle Ricerche



Assay Description
The scintillation proximity assay was performed in 96-well plates containing polylysine-coated yttrium silicate beads, His-PPARgamma-LBD, and [3H]ros...


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

  (282/283 > 99%)
(Homo sapiens (human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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n/an/an/a 2.00E+3n/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


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

  (282/283 > 99%)
(Homo sapiens (human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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n/an/an/a 1.98E+3 593n/an/a7.537



Consiglio Nazionale delle Ricerche



Assay Description
Kd values were obtained by incubating His-PPARgamma-LBD with biotinylated peptide, europium-labeled anti-histidine antibody, and allophycocyanin-labe...


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

  (282/283 > 99%)
(Homo sapiens (human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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n/an/an/an/a 590n/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...


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

Similar Ligands in BindingDB*

Found 5 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

  (282/283 > 99%)
(Homo sapiens (human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
PDB
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971n/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...


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

  (282/283 > 99%)
(Homo sapiens (human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
PDB
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PubMed
971 -34.0n/an/an/an/an/a7.522



Consiglio Nazionale delle Ricerche



Assay Description
The scintillation proximity assay was performed in 96-well plates containing polylysine-coated yttrium silicate beads, His-PPARgamma-LBD, and [3H]ros...


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

  (282/283 > 99%)
(Homo sapiens (human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
PDB
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n/an/an/a 2.00E+3n/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


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

  (282/283 > 99%)
(Homo sapiens (human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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n/an/an/a 1.98E+3 593n/an/a7.537



Consiglio Nazionale delle Ricerche



Assay Description
Kd values were obtained by incubating His-PPARgamma-LBD with biotinylated peptide, europium-labeled anti-histidine antibody, and allophycocyanin-labe...


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

  (282/283 > 99%)
(Homo sapiens (human))
BDBM28763
PNG
((2S)-2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]eth...)
Show SMILES CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c1nc2ccccc2o1 |r|
Show InChI InChI=1/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/s2
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n/an/an/an/a 590n/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...


Citation and Details
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