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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 394.4
BDBM47953
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 9 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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM47953
PNG
(MLS000374486 | N-(3-anilino-4-keto-1-naphthylidene...)
Show SMILES O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
Show InChI InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PCBioAssay
n/an/a 348n/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/Q25T3HXW
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM47953
PNG
(MLS000374486 | N-(3-anilino-4-keto-1-naphthylidene...)
Show SMILES O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
Show InChI InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H
KEGG

UniProtKB/SwissProt

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n/an/a 2.52E+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)
BDBM47953
PNG
(MLS000374486 | N-(3-anilino-4-keto-1-naphthylidene...)
Show SMILES O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
Show InChI InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H
KEGG

UniProtKB/SwissProt

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n/an/a 2.52E+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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM47953
PNG
(MLS000374486 | N-(3-anilino-4-keto-1-naphthylidene...)
Show SMILES O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
Show InChI InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H
PDB

KEGG

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antibodypedia
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n/an/a 2.65E+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/Q2NK3CGB
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))
BDBM47953
PNG
(MLS000374486 | N-(3-anilino-4-keto-1-naphthylidene...)
Show SMILES O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
Show InChI InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H
UniProtKB/SwissProt

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n/an/a 4.88E+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 (2011)


BindingDB Entry DOI: 10.7270/Q2W094D4
More data for this
Ligand-Target Pair
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))
BDBM47953
PNG
(MLS000374486 | N-(3-anilino-4-keto-1-naphthylidene...)
Show SMILES O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
Show InChI InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H
UniProtKB/SwissProt

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n/an/a 6.56E+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 (2011)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
C-C chemokine receptor type 6


(Homo sapiens (Human))
BDBM47953
PNG
(MLS000374486 | N-(3-anilino-4-keto-1-naphthylidene...)
Show SMILES O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
Show InChI InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H
PDB

UniProtKB/SwissProt

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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/Q20P0XHD
More data for this
Ligand-Target Pair
Beta-galactosidase


(Escherichia coli)
BDBM47953
PNG
(MLS000374486 | N-(3-anilino-4-keto-1-naphthylidene...)
Show SMILES O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
Show InChI InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H
PDB
MMDB

UniProtKB/SwissProt

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n/an/a>6.66E+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 (2011)


BindingDB Entry DOI: 10.7270/Q2NG4P4X
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM47953
PNG
(MLS000374486 | N-(3-anilino-4-keto-1-naphthylidene...)
Show SMILES O=C1C(Nc2ccccc2)=CC(=NS(=O)(=O)c2cccs2)c2ccccc12 |w:12.13,c:10|
Show InChI InChI=1S/C20H14N2O3S2/c23-20-16-10-5-4-9-15(16)17(22-27(24,25)19-11-6-12-26-19)13-18(20)21-14-7-2-1-3-8-14/h1-13,21H
PDB

KEGG

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n/an/an/an/a 1.09E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Modified NIH3T3, transformed to express firefly...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MW2FKX
More data for this
Ligand-Target Pair