Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Broad substrate specificity ATP-binding cassette transporter ABCG2' and Ligand = 'BDBM50465872'   

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))	BDBM50465872 (CHEMBL4287881) Show SMILES Fc1ccc2c(c1)oc(cc2=O)-c1ccc(OCCCc2cn(CCOCCOCCOc3ccc(cc3)-c3cc(=O)c4ccccc4o3)nn2)cc1 Show InChI InChI=1S/C41H36FN3O8/c42-30-11-16-35-37(47)26-40(53-41(35)24-30)29-7-12-32(13-8-29)50-18-3-4-31-27-45(44-43-31)17-19-48-20-21-49-22-23-51-33-14-9-28(10-15-33)39-25-36(46)34-5-1-2-6-38(34)52-39/h1-2,5-16,24-27H,3-4,17-23H2	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	7.40	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963 BindingDB Entry DOI: 10.7270/Q28S4T5Q
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50465872 (CHEMBL4287881) Show SMILES Fc1ccc2c(c1)oc(cc2=O)-c1ccc(OCCCc2cn(CCOCCOCCOc3ccc(cc3)-c3cc(=O)c4ccccc4o3)nn2)cc1 Show InChI InChI=1S/C41H36FN3O8/c42-30-11-16-35-37(47)26-40(53-41(35)24-30)29-7-12-32(13-8-29)50-18-3-4-31-27-45(44-43-31)17-19-48-20-21-49-22-23-51-33-14-9-28(10-15-33)39-25-36(46)34-5-1-2-6-38(34)52-39/h1-2,5-16,24-27H,3-4,17-23H2	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	24	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay				J Med Chem 62: 8578-8608 (2019) Article DOI: 10.1021/acs.jmedchem.9b00963 BindingDB Entry DOI: 10.7270/Q28S4T5Q
					More data for this Ligand-Target Pair