BDBM50530041 CHEMBL4566116

SMILES: C[C@H]1\C=C\CC(=O)OCCC(Oc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1cccn1S(=O)(=O)c1ccc(C)cc1

InChI Key: InChIKey=WJTIHRCZLNMVCY-FTKDOGSBSA-N

Data: 2 IC50

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 2 hits for monomerid = 50530041   

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
Apurinic-apyrimidinic endonuclease 1 (APE-1) (Homo sapiens (Human))	BDBM50530041 (CHEMBL4566116) Show SMILES C[C@H]1\C=C\CC(=O)OCCC(Oc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1cccn1S(=O)(=O)c1ccc(C)cc1 |r,t:2| Show InChI InChI=1S/C39H40N4O7S/c1-26-17-19-30(20-18-26)51(47,48)43-22-9-15-34(43)37-27(2)10-8-16-36(44)49-23-21-35(50-29-11-4-3-5-12-29)39(46)41-33(38(45)42-37)24-28-25-40-32-14-7-6-13-31(28)32/h3-15,17-20,22,25,27,33,35,37,40H,16,21,23-24H2,1-2H3,(H,41,46)(H,42,45)/b10-8+/t27-,33-,35?,37+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boston University Curated by ChEMBL					Assay Description Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled tw...				J Med Chem 62: 1971-1988 (2019) Article DOI: 10.1021/acs.jmedchem.8b01529
					More data for this Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1) (Homo sapiens (Human))	BDBM50530041 (CHEMBL4566116) Show SMILES C[C@H]1\C=C\CC(=O)OCCC(Oc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1cccn1S(=O)(=O)c1ccc(C)cc1 |r,t:2| Show InChI InChI=1S/C39H40N4O7S/c1-26-17-19-30(20-18-26)51(47,48)43-22-9-15-34(43)37-27(2)10-8-16-36(44)49-23-21-35(50-29-11-4-3-5-12-29)39(46)41-33(38(45)42-37)24-28-25-40-32-14-7-6-13-31(28)32/h3-15,17-20,22,25,27,33,35,37,40H,16,21,23-24H2,1-2H3,(H,41,46)(H,42,45)/b10-8+/t27-,33-,35?,37+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boston University Curated by ChEMBL					Assay Description Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled tw...				J Med Chem 62: 1971-1988 (2019) Article DOI: 10.1021/acs.jmedchem.8b01529
					More data for this Ligand-Target Pair