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Compile Data Set for Download or QSAR

Found 10 hits of kd data for polymerid = 50001092,50004899,9949   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50127222
PNG
(CHEMBL38508 | {4-[2-(3-Fluoro-4-trifluoromethyl-ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
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n/an/an/a 0.400n/an/an/an/an/a



Helmholtz Centre for Infection Research

Curated by ChEMBL


Assay Description
Binding affinity to human PPARdelta (unknown origin) by competitive TR-FRET assay


J Med Chem 56: 1535-43 (2013)


Article DOI: 10.1021/jm3013272
BindingDB Entry DOI: 10.7270/Q2R49S4J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50085041
PNG
(2-(4-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)propox...)
Show SMILES CCCc1c(O)c(ccc1OCCCOc1ccc(OCC(O)=O)cc1)C(C)=O
Show InChI InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
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n/an/an/a 0.430n/an/an/an/an/a



Universit£ degli Studi di Bari"Aldo Moro"

Curated by ChEMBL


Assay Description
Binding affinity to PPARdelta (unknown origin) assessed as kinetic dissociation constant by SPR assay


Eur J Med Chem 127: 379-397 (2017)

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


(Homo sapiens (Human))
BDBM50085041
PNG
(2-(4-(3-(4-acetyl-3-hydroxy-2-propylphenoxy)propox...)
Show SMILES CCCc1c(O)c(ccc1OCCCOc1ccc(OCC(O)=O)cc1)C(C)=O
Show InChI InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
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n/an/an/a 76n/an/an/an/an/a



Universit£ degli Studi di Bari"Aldo Moro"

Curated by ChEMBL


Assay Description
Inhibition of FTase-catalyzed incorporation of [3H]- FPP radioligand into recombinant Ha-Ras by 50% at an enzyme concentration of 1 nM.


Eur J Med Chem 127: 379-397 (2017)

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


(Homo sapiens (Human))
BDBM50122338
PNG
((S)-3-[4-(3,3-Bis-biphenyl-4-yl-allyloxy)-phenyl]-...)
Show SMILES CCO[C@@H](Cc1ccc(OCC=C(c2ccc(cc2)-c2ccccc2)c2ccc(cc2)-c2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C38H34O4/c1-2-41-37(38(39)40)27-28-13-23-35(24-14-28)42-26-25-36(33-19-15-31(16-20-33)29-9-5-3-6-10-29)34-21-17-32(18-22-34)30-11-7-4-8-12-30/h3-25,37H,2,26-27H2,1H3,(H,39,40)/t37-/m0/s1
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n/an/an/a 500n/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor delta


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50428826
PNG
(CHEMBL2337127)
Show SMILES COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1C\C=C(/C)CCC=C(C)C
Show InChI InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(30-4)17-21(24(25(22)27)26(28)29)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+
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n/an/an/a 1.80E+3n/an/an/an/an/a



Helmholtz Centre for Infection Research

Curated by ChEMBL


Assay Description
Binding affinity to human PPARdelta (unknown origin) by competitive TR-FRET assay


J Med Chem 56: 1535-43 (2013)


Article DOI: 10.1021/jm3013272
BindingDB Entry DOI: 10.7270/Q2R49S4J
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50109547
PNG
((S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY...)
Show SMILES CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccccc23)cc1)C(O)=O
Show InChI InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor delta


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50122340
PNG
((S)-3-[4-(3,3-Diphenyl-allyloxy)-phenyl]-2-ethoxy-...)
Show SMILES CCO[C@@H](Cc1ccc(OCC=C(c2ccccc2)c2ccccc2)cc1)C(O)=O
Show InChI InChI=1S/C26H26O4/c1-2-29-25(26(27)28)19-20-13-15-23(16-14-20)30-18-17-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,25H,2,18-19H2,1H3,(H,27,28)/t25-/m0/s1
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n/an/an/a 5.70E+3n/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor delta


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50428827
PNG
(CHEMBL2337126)
Show SMILES CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(O)=O
Show InChI InChI=1S/C18H26O4/c1-5-6-7-8-13-11-15(22-4)14(10-9-12(2)3)17(19)16(13)18(20)21/h9,11,19H,5-8,10H2,1-4H3,(H,20,21)
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n/an/an/a 1.70E+4n/an/an/an/an/a



Helmholtz Centre for Infection Research

Curated by ChEMBL


Assay Description
Binding affinity to human PPARdelta (unknown origin) by competitive TR-FRET assay


J Med Chem 56: 1535-43 (2013)


Article DOI: 10.1021/jm3013272
BindingDB Entry DOI: 10.7270/Q2R49S4J
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM91427
PNG
(2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-ph...)
Show SMILES COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)C
Show InChI InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)
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n/an/an/a 2.70E+4n/an/an/an/an/a



Helmholtz Centre for Infection Research

Curated by ChEMBL


Assay Description
Binding affinity to human PPARdelta (unknown origin) by competitive TR-FRET assay


J Med Chem 56: 1535-43 (2013)


Article DOI: 10.1021/jm3013272
BindingDB Entry DOI: 10.7270/Q2R49S4J
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50349826
PNG
(SYRINGARESINOL)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)c(OC)c1
Show InChI InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1
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n/an/an/a 2.76E+4n/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PPARbeta-LBD (254 to 441 residues) (unknown origin) expressed in Escherichia coli Rosetta2 cells by isothermal titrat...


Bioorg Med Chem Lett 26: 3978-83 (2016)


Article DOI: 10.1016/j.bmcl.2016.07.001
BindingDB Entry DOI: 10.7270/Q2WW7KMD
More data for this
Ligand-Target Pair