BDBM50530038 CHEMBL4465479

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

InChI Key: InChIKey=FDACNXYHBRXTTM-BEOWKGKESA-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 = 50530038   

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))	BDBM50530038 (CHEMBL4465479) Show SMILES C[C@H]1\C=C\CC(=O)N[C@@H](CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 |r,t:2| Show InChI InChI=1S/C39H41N5O5S/c1-25-13-17-28(18-14-25)33-23-37(46)42-34(22-29-24-40-32-10-5-4-9-31(29)32)39(47)43-38(27(3)8-6-12-36(45)41-33)35-11-7-21-44(35)50(48,49)30-19-15-26(2)16-20-30/h4-11,13-21,24,27,33-34,38,40H,12,22-23H2,1-3H3,(H,41,45)(H,42,46)(H,43,47)/b8-6+/t27-,33-,34-,38+/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	2.50E+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))	BDBM50530038 (CHEMBL4465479) Show SMILES C[C@H]1\C=C\CC(=O)N[C@@H](CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1cccn1S(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 |r,t:2| Show InChI InChI=1S/C39H41N5O5S/c1-25-13-17-28(18-14-25)33-23-37(46)42-34(22-29-24-40-32-10-5-4-9-31(29)32)39(47)43-38(27(3)8-6-12-36(45)41-33)35-11-7-21-44(35)50(48,49)30-19-15-26(2)16-20-30/h4-11,13-21,24,27,33-34,38,40H,12,22-23H2,1-3H3,(H,41,45)(H,42,46)(H,43,47)/b8-6+/t27-,33-,34-,38+/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	2.50E+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