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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Apurinic-apyrimidinic endonuclease 1 (APE-1)' and Ligand = 'BDBM50303955'   
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
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM50303955
PNG
((E)-3-(5,6-Dimethoxy-3-methyl-14-dioxocyclohexa-25...)
Show SMILES CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O |w:10.10,c:11,t:18|
Show InChI InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)
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Article
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n/an/a 1.00E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA


J Med Chem 53: 1200-10 (2010)


Article DOI: 10.1021/jm9014857
BindingDB Entry DOI: 10.7270/Q2HD7VR8
More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM50303955
PNG
((E)-3-(5,6-Dimethoxy-3-methyl-14-dioxocyclohexa-25...)
Show SMILES CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O |w:10.10,c:11,t:18|
Show InChI InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)
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US Patent
n/an/a 1.47E+4n/an/an/an/an/an/a



University of Pittsburgh—Of the Commonwealth System of Higher Education

US Patent




US Patent US9624235 (2017)


BindingDB Entry DOI: 10.7270/Q2SQ92GH
More data for this
Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1)


(Homo sapiens (Human))
BDBM50303955
PNG
((E)-3-(5,6-Dimethoxy-3-methyl-14-dioxocyclohexa-25...)
Show SMILES CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O |w:10.10,c:11,t:18|
Show InChI InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)
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Article
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n/an/a 2.00E+4n/an/an/an/a7.5n/a



Indiana University School of Medicine, Indianapolis, IN 46202, USA



Assay Description
E3330 or E3330-amide was preincubated with 2 μL of APE1 (reduced with 1.0 mM DTT for 10 min and then diluted to a concentration of 0.06 mM with ...


Biochemistry 52: 2955-66 (2013)


Article DOI: 10.1021/bi400179m
BindingDB Entry DOI: 10.7270/Q2TQ605T
More data for this
Ligand-Target Pair