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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 459.5
BDBM67889
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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)
BDBM67889
PNG
(MLS000539217 | N-(3,4-dimethylphenyl)-2-{2-ethoxy-...)
Show SMILES CCOc1cc(C=NNC(=O)Cc2ccccc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
Show InChI InChI=1S/C27H29N3O4/c1-4-33-25-15-22(17-28-30-26(31)16-21-8-6-5-7-9-21)11-13-24(25)34-18-27(32)29-23-12-10-19(2)20(3)14-23/h5-15,17H,4,16,18H2,1-3H3,(H,29,32)(H,30,31)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.39E+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)
BDBM67889
PNG
(MLS000539217 | N-(3,4-dimethylphenyl)-2-{2-ethoxy-...)
Show SMILES CCOc1cc(C=NNC(=O)Cc2ccccc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
Show InChI InChI=1S/C27H29N3O4/c1-4-33-25-15-22(17-28-30-26(31)16-21-8-6-5-7-9-21)11-13-24(25)34-18-27(32)29-23-12-10-19(2)20(3)14-23/h5-15,17H,4,16,18H2,1-3H3,(H,29,32)(H,30,31)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 6.39E+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))
BDBM67889
PNG
(MLS000539217 | N-(3,4-dimethylphenyl)-2-{2-ethoxy-...)
Show SMILES CCOc1cc(C=NNC(=O)Cc2ccccc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
Show InChI InChI=1S/C27H29N3O4/c1-4-33-25-15-22(17-28-30-26(31)16-21-8-6-5-7-9-21)11-13-24(25)34-18-27(32)29-23-12-10-19(2)20(3)14-23/h5-15,17H,4,16,18H2,1-3H3,(H,29,32)(H,30,31)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
PCBioAssay
n/an/a 8.05E+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