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PDB code 3CWD

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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

  (270/270 = 100%)
(Homo sapiens (human))
BDBM50295045
PNG
((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...)
Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/a 410n/an/an/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay


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

  (270/270 = 100%)
(Homo sapiens (human))
BDBM50295045
PNG
((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...)
Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/an/an/a 70n/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Activation of human PPARgamma-dependent transcription expressed in human MCF7 cells assessed as induction of PPRE-reporter gene expression after 24 h...


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

  (270/270 = 100%)
(Homo sapiens (human))
BDBM50295045
PNG
((9Z,12E)-12-nitrooctadeca-9,12-dienoic acid | CHEM...)
Show SMILES CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
Show InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
PDB
Article
PubMed
n/an/an/an/a 45n/an/an/an/a



Wake Forest University

Curated by ChEMBL


Assay Description
Activation of PPARgamma


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