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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 380.3
BDBM63165
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM63165
PNG
((6Z)-6-[4-amino-6-[(E)-2-(3,4,5-trimethoxyphenyl)e...)
Show SMILES COc1cc(C=Cc2nc(N)nc(n2)-c2ccccc2O)cc(OC)c1OC |w:5.4|
Show InChI InChI=1S/C20H20N4O4/c1-26-15-10-12(11-16(27-2)18(15)28-3)8-9-17-22-19(24-20(21)23-17)13-6-4-5-7-14(13)25/h4-11,25H,1-3H3,(H2,21,22,23,24)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 670n/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)
BDBM63165
PNG
((6Z)-6-[4-amino-6-[(E)-2-(3,4,5-trimethoxyphenyl)e...)
Show SMILES COc1cc(C=Cc2nc(N)nc(n2)-c2ccccc2O)cc(OC)c1OC |w:5.4|
Show InChI InChI=1S/C20H20N4O4/c1-26-15-10-12(11-16(27-2)18(15)28-3)8-9-17-22-19(24-20(21)23-17)13-6-4-5-7-14(13)25/h4-11,25H,1-3H3,(H2,21,22,23,24)
KEGG

UniProtKB/SwissProt

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/Q28C9TQN
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM63165
PNG
((6Z)-6-[4-amino-6-[(E)-2-(3,4,5-trimethoxyphenyl)e...)
Show SMILES COc1cc(C=Cc2nc(N)nc(n2)-c2ccccc2O)cc(OC)c1OC |w:5.4|
Show InChI InChI=1S/C20H20N4O4/c1-26-15-10-12(11-16(27-2)18(15)28-3)8-9-17-22-19(24-20(21)23-17)13-6-4-5-7-14(13)25/h4-11,25H,1-3H3,(H2,21,22,23,24)
KEGG

UniProtKB/SwissProt

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 (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Mus musculus)
BDBM63165
PNG
((6Z)-6-[4-amino-6-[(E)-2-(3,4,5-trimethoxyphenyl)e...)
Show SMILES COc1cc(C=Cc2nc(N)nc(n2)-c2ccccc2O)cc(OC)c1OC |w:5.4|
Show InChI InChI=1S/C20H20N4O4/c1-26-15-10-12(11-16(27-2)18(15)28-3)8-9-17-22-19(24-20(21)23-17)13-6-4-5-7-14(13)25/h4-11,25H,1-3H3,(H2,21,22,23,24)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.61E+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: Modified NIH3T3, transformed to express firefly...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MW2FKX
More data for this
Ligand-Target Pair