BDBM50530043 CHEMBL4458126

SMILES: C[C@H]1\C=C\CC(=O)OCCC(Oc2ccc3OCOc3c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1

InChI Key: InChIKey=VTETVAGUQWJMEH-BWUORNCRSA-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 = 50530043   

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))	BDBM50530043 (CHEMBL4458126) Show SMILES C[C@H]1\C=C\CC(=O)OCCC(Oc2ccc3OCOc3c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1 |r,t:2| Show InChI InChI=1S/C35H35N3O7/c1-22-8-7-13-32(39)42-17-16-30(45-25-14-15-29-31(19-25)44-21-43-29)35(41)37-28(18-24-20-36-27-12-6-5-11-26(24)27)34(40)38-33(22)23-9-3-2-4-10-23/h2-12,14-15,19-20,22,28,30,33,36H,13,16-18,21H2,1H3,(H,37,41)(H,38,40)/b8-7+/t22-,28-,30?,33+/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	1.80E+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))	BDBM50530043 (CHEMBL4458126) Show SMILES C[C@H]1\C=C\CC(=O)OCCC(Oc2ccc3OCOc3c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1 |r,t:2| Show InChI InChI=1S/C35H35N3O7/c1-22-8-7-13-32(39)42-17-16-30(45-25-14-15-29-31(19-25)44-21-43-29)35(41)37-28(18-24-20-36-27-12-6-5-11-26(24)27)34(40)38-33(22)23-9-3-2-4-10-23/h2-12,14-15,19-20,22,28,30,33,36H,13,16-18,21H2,1H3,(H,37,41)(H,38,40)/b8-7+/t22-,28-,30?,33+/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	1.80E+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