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 = 'BDBM50505433'   

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))	BDBM50505433 (CHEMBL4461351) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CN4CCCN(Cc5cn(CCOCCOc6ccc(cc6)-c6oc7ccccc7c(=O)c6OCc6cccc(c6)C(=O)OC)nn5)CC4)nn3)cc2)c1 Show InChI InChI=1S/C67H66N8O14/c1-80-66(78)50-12-7-10-46(38-50)44-86-64-60(76)56-14-3-5-16-58(56)88-62(64)48-18-22-54(23-19-48)84-36-34-82-32-30-74-42-52(68-70-74)40-72-26-9-27-73(29-28-72)41-53-43-75(71-69-53)31-33-83-35-37-85-55-24-20-49(21-25-55)63-65(61(77)57-15-4-6-17-59(57)89-63)87-45-47-11-8-13-51(39-47)67(79)81-2/h3-8,10-25,38-39,42-43H,9,26-37,40-41,44-45H2,1-2H3	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	55	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))	BDBM50505433 (CHEMBL4461351) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CN4CCCN(Cc5cn(CCOCCOc6ccc(cc6)-c6oc7ccccc7c(=O)c6OCc6cccc(c6)C(=O)OC)nn5)CC4)nn3)cc2)c1 Show InChI InChI=1S/C67H66N8O14/c1-80-66(78)50-12-7-10-46(38-50)44-86-64-60(76)56-14-3-5-16-58(56)88-62(64)48-18-22-54(23-19-48)84-36-34-82-32-30-74-42-52(68-70-74)40-72-26-9-27-73(29-28-72)41-53-43-75(71-69-53)31-33-83-35-37-85-55-24-20-49(21-25-55)63-65(61(77)57-15-4-6-17-59(57)89-63)87-45-47-11-8-13-51(39-47)67(79)81-2/h3-8,10-25,38-39,42-43H,9,26-37,40-41,44-45H2,1-2H3	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	108	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