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 = 'BDBM50344756'   

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))	BDBM50344756 (CHEMBL1779523 | N-{4-[2-(6-Methoxy-7-{2-[2-(2-meth...) Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)CCc2cc1OC Show InChI InChI=1S/C43H46N4O9/c1-52-18-19-54-20-21-55-22-23-56-40-27-34-28-47(17-14-30(34)26-39(40)53-2)16-13-29-5-9-35(10-6-29)45-41(48)33-7-11-36(43(50)51)38(25-33)46-42(49)32-8-12-37-31(24-32)4-3-15-44-37/h3-12,15,24-27H,13-14,16-23,28H2,1-2H3,(H,45,48)(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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