BDBM50303955 (E)-3-(5,6-Dimethoxy-3-methyl-14-dioxocyclohexa-25-dienyl)-2-nonylpropenoic Acid::CHEMBL578390::E3330::US9624235, Compound E3330

SMILES: CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(O)=O

InChI Key: InChIKey=AALSSIXXBDPENJ-UHFFFAOYSA-N

Data: 4 IC50  1 Kd

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50303955   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
DNA-(apurinic or apyrimidinic site) endonuclease (Homo sapiens (Human))	BDBM50303955 ((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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	7.5	n/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
DNA-(apurinic or apyrimidinic site) endonuclease (Homo sapiens (Human))	BDBM50303955 ((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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/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
DNA-(apurinic or apyrimidinic site) endonuclease (Homo sapiens (Human))	BDBM50303955 ((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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Russian Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of redox activity of full length N-terminal hexa-His SUMO-fused human APE1 using HEX-labeled THF oligonucleotide as substrate preincubated...				Bioorg Med Chem 25: 2531-2544 (2017) Article DOI: 10.1016/j.bmc.2017.01.028 BindingDB Entry DOI: 10.7270/Q2P55R4B
					More data for this Ligand-Target Pair
DNA-(apurinic or apyrimidinic site) endonuclease (Homo sapiens (Human))	BDBM50303955 ((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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a
Russian Academy of Sciences Curated by ChEMBL					Assay Description Binding affinity to APE1 (unknown origin) by SPR assay				Bioorg Med Chem 25: 2531-2544 (2017) Article DOI: 10.1016/j.bmc.2017.01.028 BindingDB Entry DOI: 10.7270/Q2P55R4B
					More data for this Ligand-Target Pair
DNA-(apurinic or apyrimidinic site) endonuclease (Homo sapiens (Human))	BDBM50303955 ((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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.47E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pittsburgh—Of the Commonwealth System of Higher Education US Patent					Assay Description The initial screen was designed to look at the effect of potential inhibitors on APE1 repair kinetics. The approach can be used as a high throughput ...				US Patent US9624235 (2017) BindingDB Entry DOI: 10.7270/Q2SQ92GH
					More data for this Ligand-Target Pair