Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Broad substrate specificity ATP-binding cassette transporter ABCG2' and Ligand = 'BDBM50241472'   

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))	BDBM50241472 (CHEMBL442464 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H27N3O5/c1-33-24-15-19-12-14-28(17-20(19)16-25(24)34-2)13-11-18-7-9-21(10-8-18)27-26(30)22-5-3-4-6-23(22)29(31)32/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay				Bioorg Med Chem Lett 20: 180-3 (2010) Article DOI: 10.1016/j.bmcl.2009.11.004 BindingDB Entry DOI: 10.7270/Q2G73DT7
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50241472 (CHEMBL442464 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H27N3O5/c1-33-24-15-19-12-14-28(17-20(19)16-25(24)34-2)13-11-18-7-9-21(10-8-18)27-26(30)22-5-3-4-6-23(22)29(31)32/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.76E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay				Bioorg Med Chem Lett 20: 180-3 (2010) Article DOI: 10.1016/j.bmcl.2009.11.004 BindingDB Entry DOI: 10.7270/Q2G73DT7
					More data for this Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50241472 (CHEMBL442464 | N-(4-(2-(6,7-dimethoxy-3,4-dihydroi...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccccc4[N+]([O-])=O)cc3)Cc2cc1OC Show InChI InChI=1S/C26H27N3O5/c1-33-24-15-19-12-14-28(17-20(19)16-25(24)34-2)13-11-18-7-9-21(10-8-18)27-26(30)22-5-3-4-6-23(22)29(31)32/h3-10,15-16H,11-14,17H2,1-2H3,(H,27,30)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay				Bioorg Med Chem 16: 8224-36 (2008) Article DOI: 10.1016/j.bmc.2008.07.034 BindingDB Entry DOI: 10.7270/Q2765GK5
					More data for this Ligand-Target Pair