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 = 'BDBM50505480'   

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))	BDBM50505480 (CHEMBL4290167) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCOCCn2cc(CN(Cc3cn(CCOCCOc4ccc(cc4)-c4cc(=O)c5ccccc5o4)nn3)Cc3ccccc3)nn2)cc1 Show InChI InChI=1S/C51H47N7O8/c59-46-30-50(65-48-12-6-4-10-44(46)48)38-14-18-42(19-15-38)63-28-26-61-24-22-57-35-40(52-54-57)33-56(32-37-8-2-1-3-9-37)34-41-36-58(55-53-41)23-25-62-27-29-64-43-20-16-39(17-21-43)51-31-47(60)45-11-5-7-13-49(45)66-51/h1-21,30-31,35-36H,22-29,32-34H2	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	205	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))	BDBM50505480 (CHEMBL4290167) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCOCCn2cc(CN(Cc3cn(CCOCCOc4ccc(cc4)-c4cc(=O)c5ccccc5o4)nn3)Cc3ccccc3)nn2)cc1 Show InChI InChI=1S/C51H47N7O8/c59-46-30-50(65-48-12-6-4-10-44(46)48)38-14-18-42(19-15-38)63-28-26-61-24-22-57-35-40(52-54-57)33-56(32-37-8-2-1-3-9-37)34-41-36-58(55-53-41)23-25-62-27-29-64-43-20-16-39(17-21-43)51-31-47(60)45-11-5-7-13-49(45)66-51/h1-21,30-31,35-36H,22-29,32-34H2	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	111	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