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 = 'BDBM50344759'   

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))	BDBM50344759 (CHEMBL1779520 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...) Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)Cc2cc1OC Show InChI InChI=1S/C43H46N4O9/c1-52-19-20-54-21-22-55-23-24-56-40-26-31-16-18-47(28-33(31)27-39(40)53-2)17-15-29-7-11-34(12-8-29)44-41(48)32-9-13-35(43(50)51)38(25-32)46-42(49)37-14-10-30-5-3-4-6-36(30)45-37/h3-14,25-27H,15-24,28H2,1-2H3,(H,44,48)(H,46,49)(H,50,51)	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de Colombia Curated by ChEMBL					Assay Description Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay				Bioorg Med Chem Lett 21: 3654-7 (2011) Article DOI: 10.1016/j.bmcl.2011.04.094 BindingDB Entry DOI: 10.7270/Q22J6C5T
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