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BDBM50445062 CHEMBL3098771

SMILES: C/C(/C=C/C=C(/C)\C=C1/CCCc2ccccc12)=C\C(O)=O

InChI Key: InChIKey=PPGNMFUMZSAZCW-VOYUZAMQSA-N

Data: 3 Kd  3 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50445062   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50445062
PNG
(CHEMBL3098771)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
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n/an/an/a 1.88E+3n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at human RXR-alpha-ligand binding domain homodimers assessed as coactivator recruitment by measuring GRIP1 binding to receptor by is...


J Med Chem 57: 5370-80 (2014)


Article DOI: 10.1021/jm5004792
BindingDB Entry DOI: 10.7270/Q2183821
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50445062
PNG
(CHEMBL3098771)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
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n/an/an/a 33n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXR-alpha-ligand binding domain homodimers by fluorescence quenching method


J Med Chem 57: 5370-80 (2014)


Article DOI: 10.1021/jm5004792
BindingDB Entry DOI: 10.7270/Q2183821
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NR2B Channel Blocker


(RAT)
BDBM50445062
PNG
(CHEMBL3098771)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
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n/an/an/an/a 820n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at RXRalpha in rat RK3E cells assessed as transcriptional activation by luciferase reporter gene assay


Bioorg Med Chem 22: 178-85 (2013)


Article DOI: 10.1016/j.bmc.2013.11.039
BindingDB Entry DOI: 10.7270/Q2MW2JMM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50445062
PNG
(CHEMBL3098771)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
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n/an/an/an/a 820n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at Gal4-fused human RXR-alpha expressed in HEK293 cells assessed as receptor-mediated transcriptional activity treated 24 hrs after ...


J Med Chem 57: 5370-80 (2014)


Article DOI: 10.1021/jm5004792
BindingDB Entry DOI: 10.7270/Q2183821
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50445062
PNG
(CHEMBL3098771)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
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n/an/an/a 1.33E+3n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay


J Med Chem 58: 7763-74 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00829
BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NR2B Channel Blocker


(RAT)
BDBM50445062
PNG
(CHEMBL3098771)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
PDB
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Reactome pathway

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PC sid
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Article
PubMed
n/an/an/an/a 400n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at RXR-alpha in rat R3KE cells infected with oncogene KLF4-ER assessed as inhibition of KLF4-mediated oncogenic transformation


J Med Chem 57: 5370-80 (2014)


Article DOI: 10.1021/jm5004792
BindingDB Entry DOI: 10.7270/Q2183821
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)