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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 306.3
BDBM57916

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

Found 4 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)
BDBM57916
PNG
((3,5-dimethylphenyl)-[(E)-[3-(4-methoxyphenyl)pyra...)
Show SMILES COc1ccc(cc1)-c1n[nH]cc1N=Nc1cc(C)cc(C)c1 |w:14.16|
Show InChI InChI=1S/C18H18N4O/c1-12-8-13(2)10-15(9-12)20-21-17-11-19-22-18(17)14-4-6-16(23-3)7-5-14/h4-11H,1-3H3,(H,19,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM57916
PNG
((3,5-dimethylphenyl)-[(E)-[3-(4-methoxyphenyl)pyra...)
Show SMILES COc1ccc(cc1)-c1n[nH]cc1N=Nc1cc(C)cc(C)c1 |w:14.16|
Show InChI InChI=1S/C18H18N4O/c1-12-8-13(2)10-15(9-12)20-21-17-11-19-22-18(17)14-4-6-16(23-3)7-5-14/h4-11H,1-3H3,(H,19,22)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM57916
PNG
((3,5-dimethylphenyl)-[(E)-[3-(4-methoxyphenyl)pyra...)
Show SMILES COc1ccc(cc1)-c1n[nH]cc1N=Nc1cc(C)cc(C)c1 |w:14.16|
Show InChI InChI=1S/C18H18N4O/c1-12-8-13(2)10-15(9-12)20-21-17-11-19-22-18(17)14-4-6-16(23-3)7-5-14/h4-11H,1-3H3,(H,19,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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/Q28C9TQN
More data for this
Ligand-Target Pair
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM57916
PNG
((3,5-dimethylphenyl)-[(E)-[3-(4-methoxyphenyl)pyra...)
Show SMILES COc1ccc(cc1)-c1n[nH]cc1N=Nc1cc(C)cc(C)c1 |w:14.16|
Show InChI InChI=1S/C18H18N4O/c1-12-8-13(2)10-15(9-12)20-21-17-11-19-22-18(17)14-4-6-16(23-3)7-5-14/h4-11H,1-3H3,(H,19,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.50E+5n/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