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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 429.4
BDBM34724
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 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
SUMO-activating enzyme subunit 1


(Homo sapiens (Human))
BDBM34724
PNG
(3-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2...)
Show SMILES CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
Show InChI InChI=1S/C25H23N3O4/c1-3-31-25(30)24-20-12-11-19(14-22(20)28-13-5-4-6-21(24)28)32-16-23(29)27-26-15-18-9-7-17(2)8-10-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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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


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


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2BP0175
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM34724
PNG
(3-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2...)
Show SMILES CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
Show InChI InChI=1S/C25H23N3O4/c1-3-31-25(30)24-20-12-11-19(14-22(20)28-13-5-4-6-21(24)28)32-16-23(29)27-26-15-18-9-7-17(2)8-10-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/a 9.96E+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/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM34724
PNG
(3-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2...)
Show SMILES CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
Show InChI InChI=1S/C25H23N3O4/c1-3-31-25(30)24-20-12-11-19(14-22(20)28-13-5-4-6-21(24)28)32-16-23(29)27-26-15-18-9-7-17(2)8-10-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM34724
PNG
(3-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2...)
Show SMILES CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
Show InChI InChI=1S/C25H23N3O4/c1-3-31-25(30)24-20-12-11-19(14-22(20)28-13-5-4-6-21(24)28)32-16-23(29)27-26-15-18-9-7-17(2)8-10-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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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
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34724
PNG
(3-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2...)
Show SMILES CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
Show InChI InChI=1S/C25H23N3O4/c1-3-31-25(30)24-20-12-11-19(14-22(20)28-13-5-4-6-21(24)28)32-16-23(29)27-26-15-18-9-7-17(2)8-10-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/a 1.31E+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
SUMO-conjugating enzyme UBC9


(Homo sapiens (Human))
BDBM34724
PNG
(3-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2...)
Show SMILES CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
Show InChI InChI=1S/C25H23N3O4/c1-3-31-25(30)24-20-12-11-19(14-22(20)28-13-5-4-6-21(24)28)32-16-23(29)27-26-15-18-9-7-17(2)8-10-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/a 1.79E+4n/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 (2010)


BindingDB Entry DOI: 10.7270/Q2V986G8
More data for this
Ligand-Target Pair
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34724
PNG
(3-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2...)
Show SMILES CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
Show InChI InChI=1S/C25H23N3O4/c1-3-31-25(30)24-20-12-11-19(14-22(20)28-13-5-4-6-21(24)28)32-16-23(29)27-26-15-18-9-7-17(2)8-10-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Sanford-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 (2009)


BindingDB Entry DOI: 10.7270/Q2C827QV
More data for this
Ligand-Target Pair
Zinc finger protein mex-5


(Caenorhabditis elegans)
BDBM34724
PNG
(3-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2...)
Show SMILES CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
Show InChI InChI=1S/C25H23N3O4/c1-3-31-25(30)24-20-12-11-19(14-22(20)28-13-5-4-6-21(24)28)32-16-23(29)27-26-15-18-9-7-17(2)8-10-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/an/an/a 3.00E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2D798VP
More data for this
Ligand-Target Pair
POsterior Segregation


(Caenorhabditis elegans)
BDBM34724
PNG
(3-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2...)
Show SMILES CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
Show InChI InChI=1S/C25H23N3O4/c1-3-31-25(30)24-20-12-11-19(14-22(20)28-13-5-4-6-21(24)28)32-16-23(29)27-26-15-18-9-7-17(2)8-10-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/an/an/a 3.00E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Broad Institute: MLPCN maternal gene expression Project ID: 2024 Keywords: Zinc finger, C. elegans, maternal gene expression, RNA-protein interac...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q28G8J4C
More data for this
Ligand-Target Pair
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM34724
PNG
(3-[2-[2-[(4-methylphenyl)methylidene]hydrazinyl]-2...)
Show SMILES CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3ccc(C)cc3)cc2n2ccccc12 |w:15.14|
Show InChI InChI=1S/C25H23N3O4/c1-3-31-25(30)24-20-12-11-19(14-22(20)28-13-5-4-6-21(24)28)32-16-23(29)27-26-15-18-9-7-17(2)8-10-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/an/an/a 4.15E+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