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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 408.4
BDBM67851

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)
BDBM67851
PNG
(3-[[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]methy...)
Show SMILES COc1ccc(cc1)-c1nn(cc1C=Nn1c(O)csc1=S)-c1ccccc1 |w:14.16|
Show InChI InChI=1S/C20H16N4O2S2/c1-26-17-9-7-14(8-10-17)19-15(11-21-24-18(25)13-28-20(24)27)12-23(22-19)16-5-3-2-4-6-16/h2-13,25H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.37E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67851
PNG
(3-[[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]methy...)
Show SMILES COc1ccc(cc1)-c1nn(cc1C=Nn1c(O)csc1=S)-c1ccccc1 |w:14.16|
Show InChI InChI=1S/C20H16N4O2S2/c1-26-17-9-7-14(8-10-17)19-15(11-21-24-18(25)13-28-20(24)27)12-23(22-19)16-5-3-2-4-6-16/h2-13,25H,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/a 2.37E+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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67851
PNG
(3-[[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]methy...)
Show SMILES COc1ccc(cc1)-c1nn(cc1C=Nn1c(O)csc1=S)-c1ccccc1 |w:14.16|
Show InChI InChI=1S/C20H16N4O2S2/c1-26-17-9-7-14(8-10-17)19-15(11-21-24-18(25)13-28-20(24)27)12-23(22-19)16-5-3-2-4-6-16/h2-13,25H,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
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
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM67851
PNG
(3-[[3-(4-methoxyphenyl)-1-phenyl-4-pyrazolyl]methy...)
Show SMILES COc1ccc(cc1)-c1nn(cc1C=Nn1c(O)csc1=S)-c1ccccc1 |w:14.16|
Show InChI InChI=1S/C20H16N4O2S2/c1-26-17-9-7-14(8-10-17)19-15(11-21-24-18(25)13-28-20(24)27)12-23(22-19)16-5-3-2-4-6-16/h2-13,25H,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>3.00E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GSK3beta, dose response, kinase, inhibition, HTS Assay Overview: The glycogen synthase kinase-3 beta (GSK-3b) is a known master regulator f...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TX3CTT
More data for this
Ligand-Target Pair