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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 448.5
BDBM67886
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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67886
PNG
(2-(4-tert-butylphenoxy)-N'-{3-[(3,5-dimethyl-1...)
Show SMILES COc1ccc(C=NNC(=O)COc2ccc(cc2)C(C)(C)C)cc1Cn1nc(C)cc1C
Show InChI InChI=1S/C26H32N4O3/c1-18-13-19(2)30(29-18)16-21-14-20(7-12-24(21)32-6)15-27-28-25(31)17-33-23-10-8-22(9-11-23)26(3,4)5/h7-15H,16-17H2,1-6H3,(H,28,31)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.16E+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)
BDBM67886
PNG
(2-(4-tert-butylphenoxy)-N'-{3-[(3,5-dimethyl-1...)
Show SMILES COc1ccc(C=NNC(=O)COc2ccc(cc2)C(C)(C)C)cc1Cn1nc(C)cc1C
Show InChI InChI=1S/C26H32N4O3/c1-18-13-19(2)30(29-18)16-21-14-20(7-12-24(21)32-6)15-27-28-25(31)17-33-23-10-8-22(9-11-23)26(3,4)5/h7-15H,16-17H2,1-6H3,(H,28,31)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 3.16E+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))
BDBM67886
PNG
(2-(4-tert-butylphenoxy)-N'-{3-[(3,5-dimethyl-1...)
Show SMILES COc1ccc(C=NNC(=O)COc2ccc(cc2)C(C)(C)C)cc1Cn1nc(C)cc1C
Show InChI InChI=1S/C26H32N4O3/c1-18-13-19(2)30(29-18)16-21-14-20(7-12-24(21)32-6)15-27-28-25(31)17-33-23-10-8-22(9-11-23)26(3,4)5/h7-15H,16-17H2,1-6H3,(H,28,31)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.64E+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