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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 507.6
BDBM21807

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
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 alpha


(Homo sapiens (Human))
BDBM21807
PNG
(2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-y...)
Show SMILES CCCc1cc(ccc1OCCCOc1ccc2[C@H](CC(O)=O)CCc2c1)-c1nc(C)c(s1)C(C)=O |r|
Show InChI InChI=1S/C29H33NO5S/c1-4-6-22-15-23(29-30-18(2)28(36-29)19(3)31)9-12-26(22)35-14-5-13-34-24-10-11-25-20(16-24)7-8-21(25)17-27(32)33/h9-12,15-16,21H,4-8,13-14,17H2,1-3H3,(H,32,33)/t21-/m0/s1
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Article
PubMed
n/an/an/an/a 175n/an/an/a25



Bayer HealthCare Pharmaceuticals Corporation



Assay Description
Activity was assessed by measuring the human PPAR ligand binding domain with the co-activator protein. Europium labeled anti-GST antibody, streptavid...


J Med Chem 50: 984-1000 (2007)


Article DOI: 10.1021/jm061299k
BindingDB Entry DOI: 10.7270/Q2NK3C93
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM21807
PNG
(2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-y...)
Show SMILES CCCc1cc(ccc1OCCCOc1ccc2[C@H](CC(O)=O)CCc2c1)-c1nc(C)c(s1)C(C)=O |r|
Show InChI InChI=1S/C29H33NO5S/c1-4-6-22-15-23(29-30-18(2)28(36-29)19(3)31)9-12-26(22)35-14-5-13-34-24-10-11-25-20(16-24)7-8-21(25)17-27(32)33/h9-12,15-16,21H,4-8,13-14,17H2,1-3H3,(H,32,33)/t21-/m0/s1
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Article
PubMed
n/an/an/an/a 18n/an/an/a25



Bayer HealthCare Pharmaceuticals Corporation



Assay Description
Activity was assessed by measuring the human PPAR ligand binding domain with the co-activator protein. Europium labeled anti-GST antibody, streptavid...


J Med Chem 50: 984-1000 (2007)


Article DOI: 10.1021/jm061299k
BindingDB Entry DOI: 10.7270/Q2NK3C93
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))
BDBM21807
PNG
(2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-y...)
Show SMILES CCCc1cc(ccc1OCCCOc1ccc2[C@H](CC(O)=O)CCc2c1)-c1nc(C)c(s1)C(C)=O |r|
Show InChI InChI=1S/C29H33NO5S/c1-4-6-22-15-23(29-30-18(2)28(36-29)19(3)31)9-12-26(22)35-14-5-13-34-24-10-11-25-20(16-24)7-8-21(25)17-27(32)33/h9-12,15-16,21H,4-8,13-14,17H2,1-3H3,(H,32,33)/t21-/m0/s1
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n/an/an/an/a 5.71E+6n/an/an/an/a


TBA

Assay Description
Agonist activity at GST-tagged Homo sapiens (human) PPARalpha ligand binding domain after 2 hr by FRET assay


Citation and Details

Article DOI: 10.1007/s00044-011-9599-z
BindingDB Entry DOI: 10.7270/Q22J6FR8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM21807
PNG
(2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-y...)
Show SMILES CCCc1cc(ccc1OCCCOc1ccc2[C@H](CC(O)=O)CCc2c1)-c1nc(C)c(s1)C(C)=O |r|
Show InChI InChI=1S/C29H33NO5S/c1-4-6-22-15-23(29-30-18(2)28(36-29)19(3)31)9-12-26(22)35-14-5-13-34-24-10-11-25-20(16-24)7-8-21(25)17-27(32)33/h9-12,15-16,21H,4-8,13-14,17H2,1-3H3,(H,32,33)/t21-/m0/s1
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KEGG

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n/an/an/an/a 5.89E+7n/an/an/an/a


TBA

Assay Description
Agonist activity at Homo sapiens (human) PPARgamma expressed in mouse 3T3-L1 cells incubated for 2 days followed by compound wash out measured after ...


Citation and Details

Article DOI: 10.1007/s00044-011-9599-z
BindingDB Entry DOI: 10.7270/Q22J6FR8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM21807
PNG
(2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-y...)
Show SMILES CCCc1cc(ccc1OCCCOc1ccc2[C@H](CC(O)=O)CCc2c1)-c1nc(C)c(s1)C(C)=O |r|
Show InChI InChI=1S/C29H33NO5S/c1-4-6-22-15-23(29-30-18(2)28(36-29)19(3)31)9-12-26(22)35-14-5-13-34-24-10-11-25-20(16-24)7-8-21(25)17-27(32)33/h9-12,15-16,21H,4-8,13-14,17H2,1-3H3,(H,32,33)/t21-/m0/s1
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Article
n/an/an/an/a 5.56E+7n/an/an/an/a


TBA

Assay Description
Agonist activity at GST-tagged Homo sapiens (human) PPARdelta ligand binding domain after 2 hr by FRET assay


Citation and Details

Article DOI: 10.1007/s00044-011-9599-z
BindingDB Entry DOI: 10.7270/Q22J6FR8
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM21807
PNG
(2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-y...)
Show SMILES CCCc1cc(ccc1OCCCOc1ccc2[C@H](CC(O)=O)CCc2c1)-c1nc(C)c(s1)C(C)=O |r|
Show InChI InChI=1S/C29H33NO5S/c1-4-6-22-15-23(29-30-18(2)28(36-29)19(3)31)9-12-26(22)35-14-5-13-34-24-10-11-25-20(16-24)7-8-21(25)17-27(32)33/h9-12,15-16,21H,4-8,13-14,17H2,1-3H3,(H,32,33)/t21-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 17n/an/an/a25



Bayer HealthCare Pharmaceuticals Corporation



Assay Description
PPAR gamma activity was assessed by using the IRBA in mouse 3T3-L1 cells. This assay measures the ability of test compound to cause an increase in th...


J Med Chem 50: 984-1000 (2007)


Article DOI: 10.1021/jm061299k
BindingDB Entry DOI: 10.7270/Q2NK3C93
More data for this
Ligand-Target Pair