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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 419.4
BDBM67936
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 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))
BDBM67936
PNG
(1-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]benzyli...)
Show SMILES COc1cc(C=NNC(=O)Nc2ccccc2)ccc1OCCOc1ccccc1C |w:6.6|
Show InChI InChI=1S/C24H25N3O4/c1-18-8-6-7-11-21(18)30-14-15-31-22-13-12-19(16-23(22)29-2)17-25-27-24(28)26-20-9-4-3-5-10-20/h3-13,16-17H,14-15H2,1-2H3,(H2,26,27,28)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 3.61E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67936
PNG
(1-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]benzyli...)
Show SMILES COc1cc(C=NNC(=O)Nc2ccccc2)ccc1OCCOc1ccccc1C |w:6.6|
Show InChI InChI=1S/C24H25N3O4/c1-18-8-6-7-11-21(18)30-14-15-31-22-13-12-19(16-23(22)29-2)17-25-27-24(28)26-20-9-4-3-5-10-20/h3-13,16-17H,14-15H2,1-2H3,(H2,26,27,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.07E+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)
BDBM67936
PNG
(1-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]benzyli...)
Show SMILES COc1cc(C=NNC(=O)Nc2ccccc2)ccc1OCCOc1ccccc1C |w:6.6|
Show InChI InChI=1S/C24H25N3O4/c1-18-8-6-7-11-21(18)30-14-15-31-22-13-12-19(16-23(22)29-2)17-25-27-24(28)26-20-9-4-3-5-10-20/h3-13,16-17H,14-15H2,1-2H3,(H2,26,27,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 9.07E+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