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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 310.3
BDBM41831
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 12 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
Apoptotic protease-activating factor 1


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
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n/an/a 4.46E+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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
Sentrin-specific protease 6


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
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n/an/a 6.06E+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/Q27H1H10
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 2


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
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n/an/a 6.48E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2WS8RXV
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
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n/an/a 9.93E+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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Sentrin-specific protease 8


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
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n/an/a 1.17E+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/Q2MS3R7H
More data for this
Ligand-Target Pair
Protein artemis


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
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n/an/a 1.83E+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 CA...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2MC8XP5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
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n/an/a 3.29E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
List of compounds to be tested: Compounds that met the active criterion of Z-score is


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2T72FVT
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
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n/an/a 6.58E+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/Q2RJ4GZT
More data for this
Ligand-Target Pair
Apoptotic protease-activating factor 1


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
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n/an/a>1.00E+5n/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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2F18X8S
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
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n/an/an/an/a 2.23E+4n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q27P8WT7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
PDB
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n/an/an/an/a>5.00E+4n/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
List of compounds to be tested: Compounds that met the active criterion of Z-score is


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2N58JS6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM41831
PNG
(Acetic acid N'-[3-oxo-3H-benzo[b]thiophen-(2Z)...)
Show SMILES CC(=O)N(N=C1Sc2ccccc2C1=O)c1cccc(C)c1 |w:4.3|
Show InChI InChI=1S/C17H14N2O2S/c1-11-6-5-7-13(10-11)19(12(2)20)18-17-16(21)14-8-3-4-9-15(14)22-17/h3-10H,1-2H3
PDB
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n/an/an/an/a>5.00E+4n/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
List of compounds to be tested: Compounds that met the active criterion of Z-score is


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2Z036KJ
More data for this
Ligand-Target Pair