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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 465.2
BDBM67949
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Wt: 465.2
BDBM89264
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 7 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
Zinc finger protein GLI1


(Mus musculus)
BDBM89264
PNG
(5-bromanyl-N-[(E)-[3-(4-methoxyphenyl)-1-phenyl-py...)
Show SMILES COc1ccc(cc1)-c1nn(cc1\C=N\NC(=O)c1ccc(Br)o1)-c1ccccc1
Show InChI InChI=1S/C22H17BrN4O3/c1-29-18-9-7-15(8-10-18)21-16(14-27(26-21)17-5-3-2-4-6-17)13-24-25-22(28)19-11-12-20(23)30-19/h2-14H,1H3,(H,25,28)/b24-13+
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UniProtKB/SwissProt

B.MOAD
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PCBioAssay
n/an/a 5.42E+3n/an/an/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 (2012)


BindingDB Entry DOI: 10.7270/Q2862F26
More data for this
Ligand-Target Pair
Protein Wnt-3a


(Mus musculus)
BDBM89264
PNG
(5-bromanyl-N-[(E)-[3-(4-methoxyphenyl)-1-phenyl-py...)
Show SMILES COc1ccc(cc1)-c1nn(cc1\C=N\NC(=O)c1ccc(Br)o1)-c1ccccc1
Show InChI InChI=1S/C22H17BrN4O3/c1-29-18-9-7-15(8-10-18)21-16(14-27(26-21)17-5-3-2-4-6-17)13-24-25-22(28)19-11-12-20(23)30-19/h2-14H,1H3,(H,25,28)/b24-13+
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n/an/a 7.01E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q25B012X
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67949
PNG
(5-bromanyl-N-[[3-(4-methoxyphenyl)-1-phenyl-pyrazo...)
Show SMILES COc1ccc(cc1)-c1nn(cc1C=NNC(=O)c1ccc(Br)o1)-c1ccccc1
Show InChI InChI=1S/C22H17BrN4O3/c1-29-18-9-7-15(8-10-18)21-16(14-27(26-21)17-5-3-2-4-6-17)13-24-25-22(28)19-11-12-20(23)30-19/h2-14H,1H3,(H,25,28)
KEGG

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PCBioAssay
n/an/a 9.94E+3n/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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67949
PNG
(5-bromanyl-N-[[3-(4-methoxyphenyl)-1-phenyl-pyrazo...)
Show SMILES COc1ccc(cc1)-c1nn(cc1C=NNC(=O)c1ccc(Br)o1)-c1ccccc1
Show InChI InChI=1S/C22H17BrN4O3/c1-29-18-9-7-15(8-10-18)21-16(14-27(26-21)17-5-3-2-4-6-17)13-24-25-22(28)19-11-12-20(23)30-19/h2-14H,1H3,(H,25,28)
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n/an/a 9.94E+3n/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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67949
PNG
(5-bromanyl-N-[[3-(4-methoxyphenyl)-1-phenyl-pyrazo...)
Show SMILES COc1ccc(cc1)-c1nn(cc1C=NNC(=O)c1ccc(Br)o1)-c1ccccc1
Show InChI InChI=1S/C22H17BrN4O3/c1-29-18-9-7-15(8-10-18)21-16(14-27(26-21)17-5-3-2-4-6-17)13-24-25-22(28)19-11-12-20(23)30-19/h2-14H,1H3,(H,25,28)
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antibodypedia
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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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM67949
PNG
(5-bromanyl-N-[[3-(4-methoxyphenyl)-1-phenyl-pyrazo...)
Show SMILES COc1ccc(cc1)-c1nn(cc1C=NNC(=O)c1ccc(Br)o1)-c1ccccc1
Show InChI InChI=1S/C22H17BrN4O3/c1-29-18-9-7-15(8-10-18)21-16(14-27(26-21)17-5-3-2-4-6-17)13-24-25-22(28)19-11-12-20(23)30-19/h2-14H,1H3,(H,25,28)
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n/an/an/an/a>3.00E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GSK3beta, dose response, kinase, inhibition, HTS Assay Overview: The glycogen synthase kinase-3 beta (GSK-3b) is a known master regulator f...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TX3CTT
More data for this
Ligand-Target Pair
Tumor necrosis factor receptor superfamily member 10B


(Homo sapiens (Human))
BDBM89264
PNG
(5-bromanyl-N-[(E)-[3-(4-methoxyphenyl)-1-phenyl-py...)
Show SMILES COc1ccc(cc1)-c1nn(cc1\C=N\NC(=O)c1ccc(Br)o1)-c1ccccc1
Show InChI InChI=1S/C22H17BrN4O3/c1-29-18-9-7-15(8-10-18)21-16(14-27(26-21)17-5-3-2-4-6-17)13-24-25-22(28)19-11-12-20(23)30-19/h2-14H,1H3,(H,25,28)/b24-13+
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a>1.25E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2P55M4P
More data for this
Ligand-Target Pair