Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Broad substrate specificity ATP-binding cassette transporter ABCG2' and Ligand = 'BDBM50293016'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50293016 (CHEMBL453536 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...) Show SMILES COC(=O)c1ccc(cc1NC(=O)c1cnc2ccccc2c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1 Show InChI InChI=1S/C38H36N4O6/c1-46-34-20-25-15-17-42(23-29(25)21-35(34)47-2)16-14-24-8-11-30(12-9-24)40-36(43)27-10-13-31(38(45)48-3)33(19-27)41-37(44)28-18-26-6-4-5-7-32(26)39-22-28/h4-13,18-22H,14-17,23H2,1-3H3,(H,40,43)(H,41,44)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	119	n/a	n/a	n/a	n/a	n/a	n/a
University of Regensburg Curated by ChEMBL					Assay Description Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay				J Med Chem 52: 1190-7 (2009) Article DOI: 10.1021/jm8013822 BindingDB Entry DOI: 10.7270/Q2VH5PQ4
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