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 = 'BDBM50505440'   

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))	BDBM50505440 (CHEMBL4286336) Show SMILES O=c1cc(oc2cc(OCCOCCOCCn3cc(CN(Cc4cn(CCOCCOCCOc5ccc6c(c5)oc(cc6=O)-c5ccccc5)nn4)Cc4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C55H55N7O10/c63-50-34-52(42-12-6-2-7-13-42)71-54-32-46(16-18-48(50)54)69-30-28-67-26-24-65-22-20-61-39-44(56-58-61)37-60(36-41-10-4-1-5-11-41)38-45-40-62(59-57-45)21-23-66-25-27-68-29-31-70-47-17-19-49-51(64)35-53(72-55(49)33-47)43-14-8-3-9-15-43/h1-19,32-35,39-40H,20-31,36-38H2	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	250	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))	BDBM50505440 (CHEMBL4286336) Show SMILES O=c1cc(oc2cc(OCCOCCOCCn3cc(CN(Cc4cn(CCOCCOCCOc5ccc6c(c5)oc(cc6=O)-c5ccccc5)nn4)Cc4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C55H55N7O10/c63-50-34-52(42-12-6-2-7-13-42)71-54-32-46(16-18-48(50)54)69-30-28-67-26-24-65-22-20-61-39-44(56-58-61)37-60(36-41-10-4-1-5-11-41)38-45-40-62(59-57-45)21-23-66-25-27-68-29-31-70-47-17-19-49-51(64)35-53(72-55(49)33-47)43-14-8-3-9-15-43/h1-19,32-35,39-40H,20-31,36-38H2	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	83	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