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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 292.2
BDBM31064

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

Found 15 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)
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC sid
UniChem
PCBioAssay
n/an/a 1.55E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
KEGG

UniProtKB/SwissProt

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UniChem
PCBioAssay
n/an/a 1.55E+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
5-hydroxytryptamine receptor 1E


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
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n/an/a 2.26E+3n/an/an/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
To measure 5-HT1E activity, a Chinese Hamster Ovary (CHO) cell line was developed at the Scripps Molecular Research Institute Screening center. This ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2KH0KNM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
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n/an/a 2.28E+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 (2009)


BindingDB Entry DOI: 10.7270/Q20863Q9
More data for this
Ligand-Target Pair
Toll-like receptor 8


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
PDB

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Article
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Negative modulator activity at human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 stimulated NF-kappaB activation preincu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113809
BindingDB Entry DOI: 10.7270/Q2J67MRM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
PCBioAssay
n/an/a 3.30E+3n/an/an/an/a7.423



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
A cell line containing the human 5-HT1a receptor, the promiscuous G-alpha-15 protein (Ga15) as well as the beta-lactamase (BLA) reporter-gene under c...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2S46Q8P
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
PDB

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n/an/a 4.88E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
External Assay ID: S1P3_IC50_CS_5H1E_Antagonists Name: S1P3 Dose Response Assay Counterscreen for 5-Hydroxytryptamine(Serotonin) Receptor Subtype 1E ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2D50KC1
More data for this
Ligand-Target Pair
Isoform 2 of Nuclear receptor ROR-alpha (Alpha-2)


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
PDB
MMDB

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n/an/a 6.98E+3n/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 Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2TH8K3N
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
PDB

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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
Steroidogenic factor 1


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
PDB
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n/an/a 1.08E+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 Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PR7TCX
More data for this
Ligand-Target Pair
Signal transducer and activator of transcription 1-alpha/beta


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
PDB
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n/an/a>1.86E+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
Signal transducer and activator of transcription 3 [702-738,740-752]


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
UniProtKB/SwissProt

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UniChem
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n/an/a 3.81E+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
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
PDB
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n/an/an/an/a>3.80E+5n/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
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
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n/an/an/an/a>3.50E+5n/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
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM31064
PNG
(4-(2-furanyl)-2-methylsulfonyl-6-(trifluoromethyl)...)
Show SMILES CS(=O)(=O)c1nc(cc(n1)C(F)(F)F)-c1ccco1
Show InChI InChI=1S/C10H7F3N2O3S/c1-19(16,17)9-14-6(7-3-2-4-18-7)5-8(15-9)10(11,12)13/h2-5H,1H3
PDB
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n/an/an/an/a>3.80E+5n/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