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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 355.1
BDBM34774
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 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))
BDBM34774
PNG
(2-(4-bromophenyl)-3-ethanoyl-naphthalene-1,4-dione...)
Show SMILES CC(=O)C1=C(C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 |t:3|
Show InChI InChI=1S/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 2.88E+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
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34774
PNG
(2-(4-bromophenyl)-3-ethanoyl-naphthalene-1,4-dione...)
Show SMILES CC(=O)C1=C(C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 |t:3|
Show InChI InChI=1S/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.13E+3n/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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM34774
PNG
(2-(4-bromophenyl)-3-ethanoyl-naphthalene-1,4-dione...)
Show SMILES CC(=O)C1=C(C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 |t:3|
Show InChI InChI=1S/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.68E+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)
BDBM34774
PNG
(2-(4-bromophenyl)-3-ethanoyl-naphthalene-1,4-dione...)
Show SMILES CC(=O)C1=C(C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 |t:3|
Show InChI InChI=1S/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.68E+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
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM34774
PNG
(2-(4-bromophenyl)-3-ethanoyl-naphthalene-1,4-dione...)
Show SMILES CC(=O)C1=C(C(=O)c2ccccc2C1=O)c1ccc(Br)cc1 |t:3|
Show InChI InChI=1S/C18H11BrO3/c1-10(20)15-16(11-6-8-12(19)9-7-11)18(22)14-5-3-2-4-13(14)17(15)21/h2-9H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/an/an/a 7.12E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair