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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 336.4
BDBM34717
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 11 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
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
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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Article
PubMed
n/an/a 6.80E+3n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of VDR-LBD expressed in human HEK293T cells co-expressing GAL4-DBD assessed as inhibition of 1,25-(OH)2D3-induced transcription after 24 h...


J Med Chem 55: 4640-51 (2012)


Article DOI: 10.1021/jm300460c
BindingDB Entry DOI: 10.7270/Q2HD7WRP
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
Alkaline phosphatase, germ cell type


(Homo sapiens (Human))
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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n/an/a 1.08E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2MS3R5M
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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Article
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n/an/a 1.38E+4n/an/an/an/an/an/a



University of Wisconsin-Milwaukee

Curated by ChEMBL


Assay Description
Inhibition of LG190178-induced VDR-LBD interaction to Alexa Fluor 647-labeled SRC2-3 after 3 hrs by fluorescence polarization assay


J Med Chem 55: 4640-51 (2012)


Article DOI: 10.1021/jm300460c
BindingDB Entry DOI: 10.7270/Q2HD7WRP
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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n/an/a>5.00E+4n/an/an/an/a7.423



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
The purpose of this assay is to identify non-competititve inhibitors of human PMI. This is accomplished by using a G6PD- NADPH-coupled assay. In the ...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2CF9NFM
More data for this
Ligand-Target Pair
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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n/an/an/an/a 7.59E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q22N50RJ
More data for this
Ligand-Target Pair
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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n/an/an/an/a 1.52E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair
Alkaline phosphatase, germ cell type


(Homo sapiens (Human))
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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n/an/an/an/a 9.99E+5n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (SBMRI, San Diego, CA) NIH Molecular Libraries Screen...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2RV0M49
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM34717
PNG
(2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl...)
Show SMILES COC(=O)c1ccc2c(c1)C(C)(C)C(\C=C\c1ccc(O)cc1)=[N+]2C |c:24|
Show InChI InChI=1S/C21H21NO3/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14/h5-13H,1-4H3/p+1
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n/an/an/an/a>2.60E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2P55KXK
More data for this
Ligand-Target Pair