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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 420.3
BDBM67880
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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)
BDBM67880
PNG
(2-[2-keto-2-[3-(trifluoromethyl)anilino]ethoxy]-N-...)
Show SMILES FC(F)(F)c1cccc(NC(=O)COCC(=O)Nc2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C18H14F6N2O3/c19-17(20,21)11-3-1-5-13(7-11)25-15(27)9-29-10-16(28)26-14-6-2-4-12(8-14)18(22,23)24/h1-8H,9-10H2,(H,25,27)(H,26,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.37E+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)
BDBM67880
PNG
(2-[2-keto-2-[3-(trifluoromethyl)anilino]ethoxy]-N-...)
Show SMILES FC(F)(F)c1cccc(NC(=O)COCC(=O)Nc2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C18H14F6N2O3/c19-17(20,21)11-3-1-5-13(7-11)25-15(27)9-29-10-16(28)26-14-6-2-4-12(8-14)18(22,23)24/h1-8H,9-10H2,(H,25,27)(H,26,28)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.37E+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))
BDBM67880
PNG
(2-[2-keto-2-[3-(trifluoromethyl)anilino]ethoxy]-N-...)
Show SMILES FC(F)(F)c1cccc(NC(=O)COCC(=O)Nc2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C18H14F6N2O3/c19-17(20,21)11-3-1-5-13(7-11)25-15(27)9-29-10-16(28)26-14-6-2-4-12(8-14)18(22,23)24/h1-8H,9-10H2,(H,25,27)(H,26,28)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 5.66E+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