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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 319.8
BDBM35500
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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
Cathepsin B


(Homo sapiens (Human))
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
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PCBioAssay
n/an/a 4.17E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2C53J7N
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
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n/an/a 4.17E+3n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
PDB
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n/an/a 5.42E+3n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2WH2NDV
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
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n/an/a 5.57E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Large T antigen


(Simian virus 40)
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
PDB
MMDB

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n/an/a 1.81E+4n/an/an/an/an/an/a



Southern Research Specialized Biocontainment Screening Center

Curated by PubChem BioAssay


Assay Description
A biochemical assay using the ADP-Hunter methodology, purified TAg, and ATP to identify compounds that inhibit the ATPase activity of Tag Southern Re...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2M61HQ8
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/TrEMBL

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n/an/a 2.58E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Voltage-dependent N-type calcium channel subunit alpha-1B


(Homo sapiens (Human))
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
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n/an/a 3.09E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute Network...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2PZ578V
More data for this
Ligand-Target Pair
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
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n/an/a 3.48E+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 (2011)


BindingDB Entry DOI: 10.7270/Q2ZS2TZG
More data for this
Ligand-Target Pair
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
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n/an/a>8.00E+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 (2011)


BindingDB Entry DOI: 10.7270/Q2V12389
More data for this
Ligand-Target Pair
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
UniProtKB/TrEMBL

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n/an/a>8.00E+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 (2011)


BindingDB Entry DOI: 10.7270/Q27H1H3W
More data for this
Ligand-Target Pair
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
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n/an/a>8.00E+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 (2011)


BindingDB Entry DOI: 10.7270/Q23T9FQ1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM35500
PNG
(2-(4-chlorophenyl)sulfonyl-4,5-dimethyl-3,6-dihydr...)
Show SMILES CC1=C(C)CS(=O)N(C1)S(=O)(=O)c1ccc(Cl)cc1 |c:1|
Show InChI InChI=1S/C12H14ClNO3S2/c1-9-7-14(18(15)8-10(9)2)19(16,17)12-5-3-11(13)4-6-12/h3-6H,7-8H2,1-2H3
PDB
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n/an/a>9.31E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2KK996K
More data for this
Ligand-Target Pair