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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...


Citation and Details
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...


Citation and Details
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


Citation and Details
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
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CHEMBL
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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


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