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 = 'BDBM50505441'   

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))	BDBM50505441 (CHEMBL4285913) Show SMILES O=c1cc(oc2cc(OCCOCCOCCn3cc(CN(CCOc4ccc5c(c4)oc(cc5=O)-c4ccccc4)Cc4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C48H44N4O8/c53-43-30-45(36-12-6-2-7-13-36)59-47-28-39(16-18-41(43)47)57-23-20-51(32-35-10-4-1-5-11-35)33-38-34-52(50-49-38)21-22-55-24-25-56-26-27-58-40-17-19-42-44(54)31-46(60-48(42)29-40)37-14-8-3-9-15-37/h1-19,28-31,34H,20-27,32-33H2	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	58	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))	BDBM50505441 (CHEMBL4285913) Show SMILES O=c1cc(oc2cc(OCCOCCOCCn3cc(CN(CCOc4ccc5c(c4)oc(cc5=O)-c4ccccc4)Cc4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C48H44N4O8/c53-43-30-45(36-12-6-2-7-13-36)59-47-28-39(16-18-41(43)47)57-23-20-51(32-35-10-4-1-5-11-35)33-38-34-52(50-49-38)21-22-55-24-25-56-26-27-58-40-17-19-42-44(54)31-46(60-48(42)29-40)37-14-8-3-9-15-37/h1-19,28-31,34H,20-27,32-33H2	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	54	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