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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 355.3
BDBM67837
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67837
PNG
((4E)-4-[3-ethoxy-4-(4-fluorobenzyl)oxy-benzylidene...)
Show SMILES CCOc1cc(\C=C2\C(=O)ON=C2C)ccc1OCc1ccc(F)cc1 |c:11|
Show InChI InChI=1S/C20H18FNO4/c1-3-24-19-11-15(10-17-13(2)22-26-20(17)23)6-9-18(19)25-12-14-4-7-16(21)8-5-14/h4-11H,3,12H2,1-2H3/b17-10+
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PCBioAssay
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))
BDBM67837
PNG
((4E)-4-[3-ethoxy-4-(4-fluorobenzyl)oxy-benzylidene...)
Show SMILES CCOc1cc(\C=C2\C(=O)ON=C2C)ccc1OCc1ccc(F)cc1 |c:11|
Show InChI InChI=1S/C20H18FNO4/c1-3-24-19-11-15(10-17-13(2)22-26-20(17)23)6-9-18(19)25-12-14-4-7-16(21)8-5-14/h4-11H,3,12H2,1-2H3/b17-10+
PDB

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UniProtKB/SwissProt

antibodypedia
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PCBioAssay
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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67837
PNG
((4E)-4-[3-ethoxy-4-(4-fluorobenzyl)oxy-benzylidene...)
Show SMILES CCOc1cc(\C=C2\C(=O)ON=C2C)ccc1OCc1ccc(F)cc1 |c:11|
Show InChI InChI=1S/C20H18FNO4/c1-3-24-19-11-15(10-17-13(2)22-26-20(17)23)6-9-18(19)25-12-14-4-7-16(21)8-5-14/h4-11H,3,12H2,1-2H3/b17-10+
KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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PCBioAssay
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
Neurotensin receptor type 1


(Homo sapiens (Human))
BDBM67837
PNG
((4E)-4-[3-ethoxy-4-(4-fluorobenzyl)oxy-benzylidene...)
Show SMILES CCOc1cc(\C=C2\C(=O)ON=C2C)ccc1OCc1ccc(F)cc1 |c:11|
Show InChI InChI=1S/C20H18FNO4/c1-3-24-19-11-15(10-17-13(2)22-26-20(17)23)6-9-18(19)25-12-14-4-7-16(21)8-5-14/h4-11H,3,12H2,1-2H3/b17-10+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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n/an/an/an/a 1.62E+4n/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
Heat shock factor protein 1


(Mus musculus)
BDBM67837
PNG
((4E)-4-[3-ethoxy-4-(4-fluorobenzyl)oxy-benzylidene...)
Show SMILES CCOc1cc(\C=C2\C(=O)ON=C2C)ccc1OCc1ccc(F)cc1 |c:11|
Show InChI InChI=1S/C20H18FNO4/c1-3-24-19-11-15(10-17-13(2)22-26-20(17)23)6-9-18(19)25-12-14-4-7-16(21)8-5-14/h4-11H,3,12H2,1-2H3/b17-10+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 8.12E+3n/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