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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 350.4
BDBM67732
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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)
BDBM67732
PNG
((6E)-6-[4-(2-methoxyphenyl)-5-methyl-1,2-dihydropy...)
Show SMILES COc1ccccc1-c1c(C)[nH]nc1-c1ccc(OCC(C)=C)cc1O |(5.53,7.11,;6.25,5.75,;5.44,4.45,;3.9,4.5,;3.08,3.19,;3.8,1.83,;5.34,1.78,;6.16,3.09,;7.7,3.03,;8.17,4.5,;7.27,5.74,;9.71,4.5,;10.19,3.03,;8.94,2.13,;8.94,.59,;10.28,-.18,;10.28,-1.72,;8.94,-2.49,;8.94,-4.03,;10.28,-4.8,;10.28,-6.34,;11.61,-7.11,;8.94,-7.11,;7.61,-1.72,;7.61,-.18,;6.09,.09,)|
Show InChI InChI=1S/C21H22N2O3/c1-13(2)12-26-15-9-10-16(18(24)11-15)21-20(14(3)22-23-21)17-7-5-6-8-19(17)25-4/h5-11,24H,1,12H2,2-4H3,(H,22,23)
KEGG

UniProtKB/SwissProt

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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67732
PNG
((6E)-6-[4-(2-methoxyphenyl)-5-methyl-1,2-dihydropy...)
Show SMILES COc1ccccc1-c1c(C)[nH]nc1-c1ccc(OCC(C)=C)cc1O |(5.53,7.11,;6.25,5.75,;5.44,4.45,;3.9,4.5,;3.08,3.19,;3.8,1.83,;5.34,1.78,;6.16,3.09,;7.7,3.03,;8.17,4.5,;7.27,5.74,;9.71,4.5,;10.19,3.03,;8.94,2.13,;8.94,.59,;10.28,-.18,;10.28,-1.72,;8.94,-2.49,;8.94,-4.03,;10.28,-4.8,;10.28,-6.34,;11.61,-7.11,;8.94,-7.11,;7.61,-1.72,;7.61,-.18,;6.09,.09,)|
Show InChI InChI=1S/C21H22N2O3/c1-13(2)12-26-15-9-10-16(18(24)11-15)21-20(14(3)22-23-21)17-7-5-6-8-19(17)25-4/h5-11,24H,1,12H2,2-4H3,(H,22,23)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67732
PNG
((6E)-6-[4-(2-methoxyphenyl)-5-methyl-1,2-dihydropy...)
Show SMILES COc1ccccc1-c1c(C)[nH]nc1-c1ccc(OCC(C)=C)cc1O |(5.53,7.11,;6.25,5.75,;5.44,4.45,;3.9,4.5,;3.08,3.19,;3.8,1.83,;5.34,1.78,;6.16,3.09,;7.7,3.03,;8.17,4.5,;7.27,5.74,;9.71,4.5,;10.19,3.03,;8.94,2.13,;8.94,.59,;10.28,-.18,;10.28,-1.72,;8.94,-2.49,;8.94,-4.03,;10.28,-4.8,;10.28,-6.34,;11.61,-7.11,;8.94,-7.11,;7.61,-1.72,;7.61,-.18,;6.09,.09,)|
Show InChI InChI=1S/C21H22N2O3/c1-13(2)12-26-15-9-10-16(18(24)11-15)21-20(14(3)22-23-21)17-7-5-6-8-19(17)25-4/h5-11,24H,1,12H2,2-4H3,(H,22,23)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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AffyNet 
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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/Q2NK3CGB
More data for this
Ligand-Target Pair