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PDB code 3G9E

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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

  (271/271 = 100%)
(Homo sapiens (human))
BDBM50277897
PNG
((2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxaz...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/s2
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n/an/a 19n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)

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

  (271/271 = 100%)
(Homo sapiens (human))
BDBM50277782
PNG
(2-methoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)et...)
Show SMILES COC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)
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n/an/a 46n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from G...


Bioorg Med Chem Lett 19: 2468-73 (2009)

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

  (271/271 = 100%)
(Homo sapiens (human))
BDBM50277782
PNG
(2-methoxy-3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)et...)
Show SMILES COC(Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O
Show InChI InChI=1/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)
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PubMed
n/an/an/an/a 59n/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay


Bioorg Med Chem Lett 19: 2468-73 (2009)

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

  (271/271 = 100%)
(Homo sapiens (human))
BDBM50277897
PNG
((2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxaz...)
Show SMILES CO[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)c2ccsc12)C(O)=O |r|
Show InChI InChI=1/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/s2
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt

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antibodypedia
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CHEMBL
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MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/an/an/a 21n/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Agonist activity at human PPARgamma expressed in BHK21 cells assessed as SEAP activity by luciferase reporter transactivation assay


Bioorg Med Chem Lett 19: 2468-73 (2009)

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