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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 291.3
BDBM34686
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM34686
PNG
(3,5-dimethyl-4-{[(phenylsulfonyl)oxy]imino}-2,5-cy...)
Show SMILES [#6]-[#6]1=[#6]-[#6](=O)-[#6]=[#6](-[#6])\[#6]-1=[#7]\[#8]S(=O)(=O)c1ccccc1 |t:1,5|
Show InChI InChI=1S/C14H13NO4S/c1-10-8-12(16)9-11(2)14(10)15-19-20(17,18)13-6-4-3-5-7-13/h3-9H,1-2H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PCBioAssay
n/an/a 680n/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)
BDBM34686
PNG
(3,5-dimethyl-4-{[(phenylsulfonyl)oxy]imino}-2,5-cy...)
Show SMILES [#6]-[#6]1=[#6]-[#6](=O)-[#6]=[#6](-[#6])\[#6]-1=[#7]\[#8]S(=O)(=O)c1ccccc1 |t:1,5|
Show InChI InChI=1S/C14H13NO4S/c1-10-8-12(16)9-11(2)14(10)15-19-20(17,18)13-6-4-3-5-7-13/h3-9H,1-2H3
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UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 5.41E+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)
BDBM34686
PNG
(3,5-dimethyl-4-{[(phenylsulfonyl)oxy]imino}-2,5-cy...)
Show SMILES [#6]-[#6]1=[#6]-[#6](=O)-[#6]=[#6](-[#6])\[#6]-1=[#7]\[#8]S(=O)(=O)c1ccccc1 |t:1,5|
Show InChI InChI=1S/C14H13NO4S/c1-10-8-12(16)9-11(2)14(10)15-19-20(17,18)13-6-4-3-5-7-13/h3-9H,1-2H3
KEGG

UniProtKB/SwissProt

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UniChem

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PCBioAssay
n/an/a 5.41E+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
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM34686
PNG
(3,5-dimethyl-4-{[(phenylsulfonyl)oxy]imino}-2,5-cy...)
Show SMILES [#6]-[#6]1=[#6]-[#6](=O)-[#6]=[#6](-[#6])\[#6]-1=[#7]\[#8]S(=O)(=O)c1ccccc1 |t:1,5|
Show InChI InChI=1S/C14H13NO4S/c1-10-8-12(16)9-11(2)14(10)15-19-20(17,18)13-6-4-3-5-7-13/h3-9H,1-2H3
PDB

UniProtKB/SwissProt

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n/an/a 5.52E+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
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34686
PNG
(3,5-dimethyl-4-{[(phenylsulfonyl)oxy]imino}-2,5-cy...)
Show SMILES [#6]-[#6]1=[#6]-[#6](=O)-[#6]=[#6](-[#6])\[#6]-1=[#7]\[#8]S(=O)(=O)c1ccccc1 |t:1,5|
Show InChI InChI=1S/C14H13NO4S/c1-10-8-12(16)9-11(2)14(10)15-19-20(17,18)13-6-4-3-5-7-13/h3-9H,1-2H3
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UniProtKB/SwissProt

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n/an/a 1.44E+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
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34686
PNG
(3,5-dimethyl-4-{[(phenylsulfonyl)oxy]imino}-2,5-cy...)
Show SMILES [#6]-[#6]1=[#6]-[#6](=O)-[#6]=[#6](-[#6])\[#6]-1=[#7]\[#8]S(=O)(=O)c1ccccc1 |t:1,5|
Show InChI InChI=1S/C14H13NO4S/c1-10-8-12(16)9-11(2)14(10)15-19-20(17,18)13-6-4-3-5-7-13/h3-9H,1-2H3
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UniProtKB/SwissProt

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n/an/a 4.73E+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
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM34686
PNG
(3,5-dimethyl-4-{[(phenylsulfonyl)oxy]imino}-2,5-cy...)
Show SMILES [#6]-[#6]1=[#6]-[#6](=O)-[#6]=[#6](-[#6])\[#6]-1=[#7]\[#8]S(=O)(=O)c1ccccc1 |t:1,5|
Show InChI InChI=1S/C14H13NO4S/c1-10-8-12(16)9-11(2)14(10)15-19-20(17,18)13-6-4-3-5-7-13/h3-9H,1-2H3
PDB
MMDB

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UniProtKB/TrEMBL

B.MOAD
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n/an/a>4.98E+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