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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 331.3
BDBM34732
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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
Coagulation factor XII


(Homo sapiens (Human))
BDBM34732
PNG
(2-methylbenzo-1,4-quinone 4-[O-(3,4,5-trimethoxybe...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)ON=C1C=CC(=O)C(C)=C1 |w:15.15,c:18,23|
Show InChI InChI=1S/C17H17NO6/c1-10-7-12(5-6-13(10)19)18-24-17(20)11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,1-4H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 623n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q21G0JQS
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM34732
PNG
(2-methylbenzo-1,4-quinone 4-[O-(3,4,5-trimethoxybe...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)ON=C1C=CC(=O)C(C)=C1 |w:15.15,c:18,23|
Show InChI InChI=1S/C17H17NO6/c1-10-7-12(5-6-13(10)19)18-24-17(20)11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,1-4H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM34732
PNG
(2-methylbenzo-1,4-quinone 4-[O-(3,4,5-trimethoxybe...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)ON=C1C=CC(=O)C(C)=C1 |w:15.15,c:18,23|
Show InChI InChI=1S/C17H17NO6/c1-10-7-12(5-6-13(10)19)18-24-17(20)11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,1-4H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM34732
PNG
(2-methylbenzo-1,4-quinone 4-[O-(3,4,5-trimethoxybe...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)ON=C1C=CC(=O)C(C)=C1 |w:15.15,c:18,23|
Show InChI InChI=1S/C17H17NO6/c1-10-7-12(5-6-13(10)19)18-24-17(20)11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,1-4H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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
Mannose-6-phosphate isomerase


(Homo sapiens (Human))
BDBM34732
PNG
(2-methylbenzo-1,4-quinone 4-[O-(3,4,5-trimethoxybe...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)ON=C1C=CC(=O)C(C)=C1 |w:15.15,c:18,23|
Show InChI InChI=1S/C17H17NO6/c1-10-7-12(5-6-13(10)19)18-24-17(20)11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9H,1-4H3
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a>5.00E+4n/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