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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 317.2
BDBM58965
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 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
Receptor-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
PDB

UniProtKB/SwissProt

antibodypedia
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PCBioAssay
n/an/a 1.92E+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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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n/an/a 2.81E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
KEGG

UniProtKB/SwissProt

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n/an/a 4.37E+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)
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
KEGG

UniProtKB/SwissProt

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n/an/a 4.37E+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
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
UniProtKB/SwissProt

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n/an/a 3.74E+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/Q2W094D4
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa)
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
PDB
MMDB

KEGG

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
Hexokinase HKDC1 [W721R]


(Homo sapiens (Human))
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
UniProtKB/SwissProt

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UniChem

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PCBioAssay
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, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q23F4N3R
More data for this
Ligand-Target Pair
Large T antigen


(Simian virus 40)
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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n/an/an/an/a>5.00E+4n/an/an/an/a



Southern Research Specialized Biocontainment Screening Center

Curated by PubChem BioAssay


Assay Description
Southern Research's Specialized Biocontainment Screening Center (SRSBSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Librarie...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2ZK5F47
More data for this
Ligand-Target Pair
Orotidine 5'-phosphate decarboxylase


(Aspergillus niger)
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
UniProtKB/SwissProt

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n/an/an/an/a>5.96E+4n/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 (2011)


BindingDB Entry DOI: 10.7270/Q2PK0DN5
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM58965
PNG
(2-(2,4-dinitrophenyl)sulfanyl-1,3-benzoxazole | 2-...)
Show SMILES [O-][N+](=O)c1ccc(Sc2nc3ccccc3o2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H7N3O5S/c17-15(18)8-5-6-12(10(7-8)16(19)20)22-13-14-9-3-1-2-4-11(9)21-13/h1-7H
PDB

KEGG

UniProtKB/SwissProt

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UniChem

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n/an/an/an/a 1.17E+4n/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: Confirmation testing of small molecules identifie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2P55KXK
More data for this
Ligand-Target Pair