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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 388.3
BDBM43506
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 13 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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
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n/an/a 2.18E+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)
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
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n/an/a 2.18E+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
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
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n/an/a 3.58E+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 (SRISMC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2319TBQ
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
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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
Signal transducer and activator of transcription 1-alpha/beta


(Homo sapiens (Human))
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
PDB
MMDB

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n/an/a 1.02E+4n/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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WS8RN8
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
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n/an/a 1.10E+4n/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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 3 [702-738,740-752]


(Homo sapiens (Human))
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
UniProtKB/SwissProt

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n/an/a 2.42E+4n/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 Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2PZ577D
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
PDB
MMDB

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n/an/a 2.82E+4n/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) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
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n/an/an/an/a 3.23E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP-RecA intein, protein splicing, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, whi...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DR2SX9
More data for this
Ligand-Target Pair
Vacuolar aminopeptidase 1


(Saccharomyces cerevisiae)
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
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n/an/an/an/a>3.30E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
General amino acid permease AGP1


(Saccharomyces cerevisiae S288c)
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
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n/an/an/an/a 941n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q29885GJ
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 [1-36]


(Homo sapiens (Human))
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
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n/an/an/an/a 1.57E+4n/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 (2008)


BindingDB Entry DOI: 10.7270/Q2154FGT
More data for this
Ligand-Target Pair
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM43506
PNG
(3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulf...)
Show SMILES CCOC(=O)CCS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccccc1
Show InChI InChI=1S/C16H15F3N2O4S/c1-2-25-14(22)8-9-26(23,24)15-20-12(11-6-4-3-5-7-11)10-13(21-15)16(17,18)19/h3-7,10H,2,8-9H2,1H3
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n/an/an/an/a 7.25E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, which interrupt the DnaB, RecA, a...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FN14NR
More data for this
Ligand-Target Pair