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BDBM50018001 CHEMBL3289659

SMILES: C/C(/C=C/C=C(/C)\C=C1/CCCc2ccc(C)cc12)=C\C(O)=O

InChI Key: InChIKey=TZMKYYXLMOFFMM-NDMWHMLYSA-N

Data: 2 Kd  2 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 4 hits for monomerid = 50018001   
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))
BDBM50018001
PNG
(CHEMBL3289659)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccc(C)cc12)=C\C(O)=O
Show InChI InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,19-12+
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PubMed
n/an/an/a 1.86E+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)
NR2B Channel Blocker


(RAT)
BDBM50018001
PNG
(CHEMBL3289659)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccc(C)cc12)=C\C(O)=O
Show InChI InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,19-12+
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n/an/an/an/a>1.00E+3n/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)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50018001
PNG
(CHEMBL3289659)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccc(C)cc12)=C\C(O)=O
Show InChI InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,19-12+
PDB
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KEGG

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Article
PubMed
n/an/an/an/a 160n/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))
BDBM50018001
PNG
(CHEMBL3289659)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccc(C)cc12)=C\C(O)=O
Show InChI InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,19-12+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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antibodypedia
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PC sid
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UniChem

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PDB
Article
PubMed
n/an/an/a 8n/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)