Compile Data Set for Download or QSAR

Found 355 hits Enz. Inhib. hit(s) with all data for entry = 50007021   

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))	BDBM50505459 (CHEMBL4589907) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CN(Cc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)Cc4ccccc4)nn3)cc2)c1 Show InChI InChI=1S/C69H63N7O14/c1-81-68(79)52-16-10-14-48(38-52)45-87-66-62(77)58-18-6-8-20-60(58)89-64(66)50-22-26-56(27-23-50)85-36-34-83-32-30-75-43-54(70-72-75)41-74(40-47-12-4-3-5-13-47)42-55-44-76(73-71-55)31-33-84-35-37-86-57-28-24-51(25-29-57)65-67(63(78)59-19-7-9-21-61(59)90-65)88-46-49-15-11-17-53(39-49)69(80)82-2/h3-29,38-39,43-44H,30-37,40-42,45-46H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...				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))	BDBM50505456 (CHEMBL4440681) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CCCc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)nn3)cc2)c1 Show InChI InChI=1S/C63H58N6O14/c1-74-62(72)46-12-7-10-42(36-46)40-80-60-56(70)52-16-3-5-18-54(52)82-58(60)44-20-24-50(25-21-44)78-34-32-76-30-28-68-38-48(64-66-68)14-9-15-49-39-69(67-65-49)29-31-77-33-35-79-51-26-22-45(23-27-51)59-61(57(71)53-17-4-6-19-55(53)83-59)81-41-43-11-8-13-47(37-43)63(73)75-2/h3-8,10-13,16-27,36-39H,9,14-15,28-35,40-41H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...				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))	BDBM50505460 (CHEMBL4474920) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(COCc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)nn3)cc2)c1 Show InChI InChI=1S/C62H56N6O15/c1-73-61(71)45-11-7-9-41(33-45)37-80-59-55(69)51-13-3-5-15-53(51)82-57(59)43-17-21-49(22-18-43)78-31-29-75-27-25-67-35-47(63-65-67)39-77-40-48-36-68(66-64-48)26-28-76-30-32-79-50-23-19-44(20-24-50)58-60(56(70)52-14-4-6-16-54(52)83-58)81-38-42-10-8-12-46(34-42)62(72)74-2/h3-24,33-36H,25-32,37-40H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...				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))	BDBM50305083 (3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...				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))	BDBM50505458 (CHEMBL4453052) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(nn3)-c3cccc(c3)-c3cn(CCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4cccc(c4)C(=O)OC)nn3)cc2)c1 Show InChI InChI=1S/C66H56N6O14/c1-77-65(75)49-14-7-10-43(36-49)41-83-63-59(73)53-16-3-5-18-57(53)85-61(63)45-20-24-51(25-21-45)81-34-32-79-30-28-71-39-55(67-69-71)47-12-9-13-48(38-47)56-40-72(70-68-56)29-31-80-33-35-82-52-26-22-46(23-27-52)62-64(60(74)54-17-4-6-19-58(54)86-62)84-42-44-11-8-15-50(37-44)66(76)78-2/h3-27,36-40H,28-35,41-42H2,1-2H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...				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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM67690 (1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis...) Show SMILES OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 Show InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 in human 2008/MRP1 cells assessed as reduction in cell viability 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))	BDBM67690 (1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis...) Show SMILES OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 Show InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	904	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of BCRP in human HEK293/R2 cells assessed as reduction in cell viability 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				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM67690 (1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis...) Show SMILES OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 Show InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MDR in human LCC6MDR cells assessed as reduction in cell viability 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505477 (CHEMBL4283151) Show SMILES O=c1cc(oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc5c(c4)oc(cc5=O)-c4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C42H39N3O8/c46-37-27-39(30-9-3-1-4-10-30)52-41-25-33(14-16-35(37)41)50-19-8-7-13-32-29-45(44-43-32)18-20-48-21-22-49-23-24-51-34-15-17-36-38(47)28-40(53-42(36)26-34)31-11-5-2-6-12-31/h1-6,9-12,14-17,25-29H,7-8,13,18-24H2	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	288	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50465854 (CHEMBL4291621) Show SMILES O=c1cc(oc2cc(OCCOCc3cn(CCOCCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C48H43N3O10/c52-42-30-44(35-11-5-2-6-12-35)60-45-29-39(19-20-40(42)45)58-28-26-56-33-37-31-51(50-49-37)21-22-54-23-24-55-25-27-57-38-17-15-36(16-18-38)47-48(59-32-34-9-3-1-4-10-34)46(53)41-13-7-8-14-43(41)61-47/h1-20,29-31H,21-28,32-33H2	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	383	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505487 (CHEMBL4282260) Show SMILES O=c1cc(oc2cc(OCCOCCn3cc(COCCOc4ccc5c(c4)oc(cc5=O)-c4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C39H33N3O8/c43-34-23-36(27-7-3-1-4-8-27)49-38-21-30(11-13-32(34)38)47-19-17-45-16-15-42-25-29(40-41-42)26-46-18-20-48-31-12-14-33-35(44)24-37(50-39(33)22-31)28-9-5-2-6-10-28/h1-14,21-25H,15-20,26H2	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505459 (CHEMBL4589907) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CN(Cc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)Cc4ccccc4)nn3)cc2)c1 Show InChI InChI=1S/C69H63N7O14/c1-81-68(79)52-16-10-14-48(38-52)45-87-66-62(77)58-18-6-8-20-60(58)89-64(66)50-22-26-56(27-23-50)85-36-34-83-32-30-75-43-54(70-72-75)41-74(40-47-12-4-3-5-13-47)42-55-44-76(73-71-55)31-33-84-35-37-86-57-28-24-51(25-29-57)65-67(63(78)59-19-7-9-21-61(59)90-65)88-46-49-15-11-17-53(39-49)69(80)82-2/h3-29,38-39,43-44H,30-37,40-42,45-46H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505485 (CHEMBL4466254) Show SMILES OCCOCCn1cc(CN(Cc2cn(CCOCCO)nn2)Cc2ccccc2)nn1 Show InChI InChI=1S/C21H31N7O4/c29-8-12-31-10-6-27-17-20(22-24-27)15-26(14-19-4-2-1-3-5-19)16-21-18-28(25-23-21)7-11-32-13-9-30/h1-5,17-18,29-30H,6-16H2	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505483 (CHEMBL4283609) Show SMILES O=c1cc(oc2cc(OCCN(Cc3cn(CCOCCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4ccccc4)nn3)Cc3ccccc3)ccc12)-c1ccccc1 Show InChI InChI=1S/C55H50N4O9/c60-49-35-51(42-16-8-3-9-17-42)67-52-34-46(24-25-47(49)52)64-29-26-58(36-40-12-4-1-5-13-40)37-44-38-59(57-56-44)27-28-62-30-31-63-32-33-65-45-22-20-43(21-23-45)54-55(66-39-41-14-6-2-7-15-41)53(61)48-18-10-11-19-50(48)68-54/h1-25,34-35,38H,26-33,36-37,39H2	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	983	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50305083 (3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...) Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r| Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.06E+3	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50505450 (CHEMBL4458235) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(nn3)-c3ccc(cc3)-c3cn(CCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4cccc(c4)C(=O)OC)nn3)cc2)c1 Show InChI InChI=1S/C66H56N6O14/c1-77-65(75)49-11-7-9-43(37-49)41-83-63-59(73)53-13-3-5-15-57(53)85-61(63)47-21-25-51(26-22-47)81-35-33-79-31-29-71-39-55(67-69-71)45-17-19-46(20-18-45)56-40-72(70-68-56)30-32-80-34-36-82-52-27-23-48(24-28-52)62-64(60(74)54-14-4-6-16-58(54)86-62)84-42-44-10-8-12-50(38-44)66(76)78-2/h3-28,37-40H,29-36,41-42H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin 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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50505434 (CHEMBL4472194) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CN(Cc4cn(CCOCCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)c4ccccc4)nn3)cc2)c1 Show InChI InChI=1S/C72H69N7O16/c1-84-71(82)54-14-10-12-50(42-54)48-92-69-65(80)61-18-6-8-20-63(61)94-67(69)52-22-26-59(27-23-52)90-40-38-88-36-34-86-32-30-78-46-56(73-75-78)44-77(58-16-4-3-5-17-58)45-57-47-79(76-74-57)31-33-87-35-37-89-39-41-91-60-28-24-53(25-29-60)68-70(66(81)62-19-7-9-21-64(62)95-68)93-49-51-13-11-15-55(43-51)72(83)85-2/h3-29,42-43,46-47H,30-41,44-45,48-49H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin 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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50505451 (CHEMBL4586457) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CN4CCN(Cc5cn(CCOCCOCCOc6ccc(cc6)-c6oc7ccccc7c(=O)c6OCc6cccc(c6)C(=O)OC)nn5)CC4)nn3)cc2)c1 Show InChI InChI=1S/C70H72N8O16/c1-83-69(81)53-11-7-9-49(41-53)47-91-67-63(79)59-13-3-5-15-61(59)93-65(67)51-17-21-57(22-18-51)89-39-37-87-35-33-85-31-29-77-45-55(71-73-77)43-75-25-27-76(28-26-75)44-56-46-78(74-72-56)30-32-86-34-36-88-38-40-90-58-23-19-52(20-24-58)66-68(64(80)60-14-4-6-16-62(60)94-66)92-48-50-10-8-12-54(42-50)70(82)84-2/h3-24,41-42,45-46H,25-40,43-44,47-48H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505456 (CHEMBL4440681) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CCCc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)nn3)cc2)c1 Show InChI InChI=1S/C63H58N6O14/c1-74-62(72)46-12-7-10-42(36-46)40-80-60-56(70)52-16-3-5-18-54(52)82-58(60)44-20-24-50(25-21-44)78-34-32-76-30-28-68-38-48(64-66-68)14-9-15-49-39-69(67-65-49)29-31-77-33-35-79-51-26-22-45(23-27-51)59-61(57(71)53-17-4-6-19-55(53)83-59)81-41-43-11-8-13-47(37-43)63(73)75-2/h3-8,10-13,16-27,36-39H,9,14-15,28-35,40-41H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505451 (CHEMBL4586457) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CN4CCN(Cc5cn(CCOCCOCCOc6ccc(cc6)-c6oc7ccccc7c(=O)c6OCc6cccc(c6)C(=O)OC)nn5)CC4)nn3)cc2)c1 Show InChI InChI=1S/C70H72N8O16/c1-83-69(81)53-11-7-9-49(41-53)47-91-67-63(79)59-13-3-5-15-61(59)93-65(67)51-17-21-57(22-18-51)89-39-37-87-35-33-85-31-29-77-45-55(71-73-77)43-75-25-27-76(28-26-75)44-56-46-78(74-72-56)30-32-86-34-36-88-38-40-90-58-23-19-52(20-24-58)66-68(64(80)60-14-4-6-16-62(60)94-66)92-48-50-10-8-12-54(42-50)70(82)84-2/h3-24,41-42,45-46H,25-40,43-44,47-48H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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))	BDBM50465868 (CHEMBL4279851) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(cc3)-c3cc(=O)c4cc(C)ccc4o3)nn2)cc1 Show InChI InChI=1S/C44H43N3O8/c1-30-6-16-41-37(25-30)39(48)27-43(54-41)32-8-12-35(13-9-32)52-19-4-3-5-34-29-47(46-45-34)18-20-50-21-22-51-23-24-53-36-14-10-33(11-15-36)44-28-40(49)38-26-31(2)7-17-42(38)55-44/h6-17,25-29H,3-5,18-24H2,1-2H3	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	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505495 (CHEMBL4564209) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(CCCCOc4ccc(cc4)-c4cc(=O)c5cc(C)ccc5o4)nn3)cc2)c1 Show InChI InChI=1S/C50H45N3O10/c1-33-13-22-45-42(28-33)43(54)30-46(62-45)35-14-18-39(19-15-35)59-24-6-5-10-38-31-53(52-51-38)23-25-58-26-27-60-40-20-16-36(17-21-40)48-49(47(55)41-11-3-4-12-44(41)63-48)61-32-34-8-7-9-37(29-34)50(56)57-2/h3-4,7-9,11-22,28-31H,5-6,10,23-27,32H2,1-2H3	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	3.60	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505438 (CHEMBL4554299) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCc2cn(CCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C39H33N3O6/c1-26-10-17-36-33(21-26)35(44)24-38(47-36)28-11-13-30(14-12-28)45-19-6-5-9-29-25-42(41-40-29)18-20-46-31-15-16-32-34(43)23-37(48-39(32)22-31)27-7-3-2-4-8-27/h2-4,7-8,10-17,21-25H,5-6,9,18-20H2,1H3	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	60	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505473 (CHEMBL4294818) Show SMILES O=c1cc(oc2ccccc12)-c1ccc(OCCOCCOCCn2cc(CCCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C42H39N3O8/c46-37-27-41(52-39-12-5-4-11-35(37)39)31-13-15-33(16-14-31)51-25-24-49-23-22-48-21-19-45-29-32(43-44-45)10-6-7-20-50-34-17-18-36-38(47)28-40(53-42(36)26-34)30-8-2-1-3-9-30/h1-5,8-9,11-18,26-29H,6-7,10,19-25H2	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	47	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505475 (CHEMBL4290896) Show SMILES Fc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCn2cc(CCCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C40H34FN3O7/c41-29-11-16-37-34(22-29)36(46)25-39(50-37)28-9-12-31(13-10-28)49-21-20-47-19-17-44-26-30(42-43-44)8-4-5-18-48-32-14-15-33-35(45)24-38(51-40(33)23-32)27-6-2-1-3-7-27/h1-3,6-7,9-16,22-26H,4-5,8,17-21H2	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	43	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505491 (CHEMBL4283730) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(cc3)-c3oc4ccccc4c(=O)c3OCc3ccccc3)nn2)cc1 Show InChI InChI=1S/C50H47N3O9/c1-35-14-23-46-43(31-35)44(54)32-47(61-46)37-15-19-40(20-16-37)58-25-8-7-11-39-33-53(52-51-39)24-26-56-27-28-57-29-30-59-41-21-17-38(18-22-41)49-50(60-34-36-9-3-2-4-10-36)48(55)42-12-5-6-13-45(42)62-49/h2-6,9-10,12-23,31-33H,7-8,11,24-30,34H2,1H3	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	20	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))	BDBM50505471 (CHEMBL4291590) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCc2cn(CCOCCOc3ccc(cc3)-c3oc4ccccc4c(=O)c3OCc3ccccc3)nn2)cc1 Show InChI InChI=1S/C48H43N3O8/c1-33-14-23-44-41(29-33)42(52)30-45(58-44)35-15-19-38(20-16-35)55-25-8-7-11-37-31-51(50-49-37)24-26-54-27-28-56-39-21-17-36(18-22-39)47-48(57-32-34-9-3-2-4-10-34)46(53)40-12-5-6-13-43(40)59-47/h2-6,9-10,12-23,29-31H,7-8,11,24-28,32H2,1H3	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	24	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))	BDBM50505493 (CHEMBL4474761) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCc2cn(CCN(CCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)Cc3ccccc3)nn2)cc1 Show InChI InChI=1S/C48H44N4O6/c1-34-15-22-45-42(28-34)44(54)31-47(57-45)37-16-18-39(19-17-37)55-26-9-8-14-38-33-52(50-49-38)24-23-51(32-35-10-4-2-5-11-35)25-27-56-40-20-21-41-43(53)30-46(58-48(41)29-40)36-12-6-3-7-13-36/h2-7,10-13,15-22,28-31,33H,8-9,14,23-27,32H2,1H3	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	372	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))	BDBM50505474 (CHEMBL4286523) Show SMILES Fc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCn2cc(CCCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C42H38FN3O8/c43-31-11-16-39-36(24-31)38(48)27-41(53-39)30-9-12-33(13-10-30)52-23-22-50-21-20-49-19-17-46-28-32(44-45-46)8-4-5-18-51-34-14-15-35-37(47)26-40(54-42(35)25-34)29-6-2-1-3-7-29/h1-3,6-7,9-16,24-28H,4-5,8,17-23H2	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	31	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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50505491 (CHEMBL4283730) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCc2cn(CCOCCOCCOc3ccc(cc3)-c3oc4ccccc4c(=O)c3OCc3ccccc3)nn2)cc1 Show InChI InChI=1S/C50H47N3O9/c1-35-14-23-46-43(31-35)44(54)32-47(61-46)37-15-19-40(20-16-37)58-25-8-7-11-39-33-53(52-51-39)24-26-56-27-28-57-29-30-59-41-21-17-38(18-22-41)49-50(60-34-36-9-3-2-4-10-36)48(55)42-12-5-6-13-45(42)62-49/h2-6,9-10,12-23,31-33H,7-8,11,24-30,34H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	225	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin 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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50505471 (CHEMBL4291590) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCc2cn(CCOCCOc3ccc(cc3)-c3oc4ccccc4c(=O)c3OCc3ccccc3)nn2)cc1 Show InChI InChI=1S/C48H43N3O8/c1-33-14-23-44-41(29-33)42(52)30-45(58-44)35-15-19-38(20-16-35)55-25-8-7-11-37-31-51(50-49-37)24-26-54-27-28-56-39-21-17-36(18-22-39)47-48(57-32-34-9-3-2-4-10-34)46(53)40-12-5-6-13-43(40)59-47/h2-6,9-10,12-23,29-31H,7-8,11,24-28,32H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin 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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50505494 (CHEMBL4294398) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCn2cc(CCCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C43H41N3O8/c1-30-10-17-40-37(25-30)39(48)28-42(53-40)32-11-13-34(14-12-32)52-24-23-50-22-21-49-20-18-46-29-33(44-45-46)9-5-6-19-51-35-15-16-36-38(47)27-41(54-43(36)26-35)31-7-3-2-4-8-31/h2-4,7-8,10-17,25-29H,5-6,9,18-24H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	171	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin 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
Multidrug resistance-associated protein 1 (Homo sapiens (Human))	BDBM50505476 (CHEMBL4561302) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CCCCOc4ccc5c(c4)oc(cc5=O)-c4ccccc4)nn3)cc2)c1 Show InChI InChI=1S/C51H47N3O11/c1-58-51(57)38-13-9-10-35(30-38)34-63-50-48(56)43-15-5-6-16-45(43)65-49(50)37-17-19-40(20-18-37)62-29-28-60-27-26-59-25-23-54-33-39(52-53-54)14-7-8-24-61-41-21-22-42-44(55)32-46(64-47(42)31-41)36-11-3-2-4-12-36/h2-6,9-13,15-22,30-33H,7-8,14,23-29,34H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	165	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505492 (CHEMBL4584493) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCOCCn3cc(CCCCOc4ccc(cc4)-c4cc(=O)c5cc(C)ccc5o4)nn3)cc2)c1 Show InChI InChI=1S/C52H49N3O11/c1-35-13-22-47-44(30-35)45(56)32-48(65-47)37-14-18-41(19-15-37)62-24-6-5-10-40-33-55(54-53-40)23-25-60-26-27-61-28-29-63-42-20-16-38(17-21-42)50-51(49(57)43-11-3-4-12-46(43)66-50)64-34-36-8-7-9-39(31-36)52(58)59-2/h3-4,7-9,11-22,30-33H,5-6,10,23-29,34H2,1-2H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	420	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505438 (CHEMBL4554299) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCCCc2cn(CCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C39H33N3O6/c1-26-10-17-36-33(21-26)35(44)24-38(47-36)28-11-13-30(14-12-28)45-19-6-5-9-29-25-42(41-40-29)18-20-46-31-15-16-32-34(43)23-37(48-39(32)22-31)27-7-3-2-4-8-27/h2-4,7-8,10-17,21-25H,5-6,9,18-20H2,1H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	204	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50505494 (CHEMBL4294398) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCn2cc(CCCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C43H41N3O8/c1-30-10-17-40-37(25-30)39(48)28-42(53-40)32-11-13-34(14-12-32)52-24-23-50-22-21-49-20-18-46-29-33(44-45-46)9-5-6-19-51-35-15-16-36-38(47)27-41(54-43(36)26-35)31-7-3-2-4-8-31/h2-4,7-8,10-17,25-29H,5-6,9,18-24H2,1H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	198	n/a	n/a	n/a	n/a
Hong Kong Polytechnic University Curated by ChEMBL					Assay Description Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel 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))	BDBM50505444 (CHEMBL4287580) Show SMILES O=c1cc(oc2cc(OCCCCc3cn(CCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C47H41N3O8/c51-41-30-43(34-13-5-2-6-14-34)57-44-29-38(22-23-39(41)44)54-25-10-9-15-36-31-50(49-48-36)24-26-53-27-28-55-37-20-18-35(19-21-37)46-47(56-32-33-11-3-1-4-12-33)45(52)40-16-7-8-17-42(40)58-46/h1-8,11-14,16-23,29-31H,9-10,15,24-28,32H2	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	20	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505439 (CHEMBL4279882) Show SMILES Fc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCn2cc(COCCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C41H36FN3O9/c42-30-8-13-38-35(22-30)37(47)25-40(53-38)29-6-9-32(10-7-29)51-20-18-49-17-16-48-15-14-45-26-31(43-44-45)27-50-19-21-52-33-11-12-34-36(46)24-39(54-41(34)23-33)28-4-2-1-3-5-28/h1-13,22-26H,14-21,27H2	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	230	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505488 (CHEMBL4290129) Show SMILES O=c1cc(oc2cc(OCCOCCOCCn3cc(COCCOc4ccc5c(c4)oc(cc5=O)-c4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C41H37N3O9/c45-36-25-38(29-7-3-1-4-8-29)52-40-23-32(11-13-34(36)40)50-21-19-48-18-17-47-16-15-44-27-31(42-43-44)28-49-20-22-51-33-12-14-35-37(46)26-39(53-41(35)24-33)30-9-5-2-6-10-30/h1-14,23-27H,15-22,28H2	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	145	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505490 (CHEMBL4279076) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCn2cc(CN(Cc3cn(CCOCCOCCOc4ccc(cc4)-c4cc(=O)c5cc(C)ccc5o4)nn3)Cc3ccccc3)nn2)cc1 Show InChI InChI=1S/C57H59N7O10/c1-41-8-18-54-50(32-41)52(65)34-56(73-54)44-10-14-48(15-11-44)71-30-28-69-26-24-67-22-20-63-39-46(58-60-63)37-62(36-43-6-4-3-5-7-43)38-47-40-64(61-59-47)21-23-68-25-27-70-29-31-72-49-16-12-45(13-17-49)57-35-53(66)51-33-42(2)9-19-55(51)74-57/h3-19,32-35,39-40H,20-31,36-38H2,1-2H3	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	36	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505484 (CHEMBL4524867) Show SMILES O=c1cc(oc2cc(OCCn3cc(CN(Cc4cn(CCOc5ccc6c(c5)oc(cc6=O)-c5ccccc5)nn4)Cc4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C47H39N7O6/c55-42-26-44(34-12-6-2-7-13-34)59-46-24-38(16-18-40(42)46)57-22-20-53-31-36(48-50-53)29-52(28-33-10-4-1-5-11-33)30-37-32-54(51-49-37)21-23-58-39-17-19-41-43(56)27-45(60-47(41)25-39)35-14-8-3-9-15-35/h1-19,24-27,31-32H,20-23,28-30H2	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	243	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505448 (CHEMBL4291239) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCn2cc(CN(CCOc3ccc4c(c3)oc(cc4=O)-c3ccccc3)Cc3ccccc3)nn2)cc1 Show InChI InChI=1S/C49H46N4O8/c1-35-12-19-46-43(28-35)45(55)31-48(60-46)38-13-15-40(16-14-38)59-27-26-57-25-24-56-22-21-53-34-39(50-51-53)33-52(32-36-8-4-2-5-9-36)20-23-58-41-17-18-42-44(54)30-47(61-49(42)29-41)37-10-6-3-7-11-37/h2-19,28-31,34H,20-27,32-33H2,1H3	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 (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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505486 (CHEMBL4540601) Show SMILES O=c1cc(oc2cc(OCCN(Cc3cn(CCOc4ccc5c(c4)oc(cc5=O)-c4ccccc4)nn3)Cc3ccccc3)ccc12)-c1ccccc1 Show InChI InChI=1S/C44H36N4O6/c49-39-26-41(32-12-6-2-7-13-32)53-43-24-35(16-18-37(39)43)51-22-20-47(28-31-10-4-1-5-11-31)29-34-30-48(46-45-34)21-23-52-36-17-19-38-40(50)27-42(54-44(38)25-36)33-14-8-3-9-15-33/h1-19,24-27,30H,20-23,28-29H2	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	190	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
Broad substrate specificity ATP-binding cassette transporter ABCG2 (Homo sapiens (Human))	BDBM50505477 (CHEMBL4283151) Show SMILES O=c1cc(oc2cc(OCCCCc3cn(CCOCCOCCOc4ccc5c(c4)oc(cc5=O)-c4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C42H39N3O8/c46-37-27-39(30-9-3-1-4-10-30)52-41-25-33(14-16-35(37)41)50-19-8-7-13-32-29-45(44-43-32)18-20-48-21-22-49-23-24-51-34-15-17-36-38(47)28-40(53-42(36)26-34)31-11-5-2-6-12-31/h1-6,9-12,14-17,25-29H,7-8,13,18-24H2	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	94	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))	BDBM50465854 (CHEMBL4291621) Show SMILES O=c1cc(oc2cc(OCCOCc3cn(CCOCCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C48H43N3O10/c52-42-30-44(35-11-5-2-6-12-35)60-45-29-39(19-20-40(42)45)58-28-26-56-33-37-31-51(50-49-37)21-22-54-23-24-55-25-27-57-38-17-15-36(16-18-38)47-48(59-32-34-9-3-1-4-10-34)46(53)41-13-7-8-14-43(41)61-47/h1-20,29-31H,21-28,32-33H2	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	25	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	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))	BDBM50505460 (CHEMBL4474920) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(COCc4cn(CCOCCOc5ccc(cc5)-c5oc6ccccc6c(=O)c5OCc5cccc(c5)C(=O)OC)nn4)nn3)cc2)c1 Show InChI InChI=1S/C62H56N6O15/c1-73-61(71)45-11-7-9-41(33-45)37-80-59-55(69)51-13-3-5-15-53(51)82-57(59)43-17-21-49(22-18-43)78-31-29-75-27-25-67-35-47(63-65-67)39-77-40-48-36-68(66-64-48)26-28-76-30-32-79-50-23-19-44(20-24-50)58-60(56(70)52-14-4-6-16-54(52)83-58)81-38-42-10-8-12-46(34-42)62(72)74-2/h3-24,33-36H,25-32,37-40H2,1-2H3	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	2.10	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))	BDBM50505450 (CHEMBL4458235) Show SMILES COC(=O)c1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCOCCn3cc(nn3)-c3ccc(cc3)-c3cn(CCOCCOc4ccc(cc4)-c4oc5ccccc5c(=O)c4OCc4cccc(c4)C(=O)OC)nn3)cc2)c1 Show InChI InChI=1S/C66H56N6O14/c1-77-65(75)49-11-7-9-43(37-49)41-83-63-59(73)53-13-3-5-15-57(53)85-61(63)47-21-25-51(26-22-47)81-35-33-79-31-29-71-39-55(67-69-71)45-17-19-46(20-18-45)56-40-72(70-68-56)30-32-80-34-36-82-52-27-23-48(24-28-52)62-64(60(74)54-14-4-6-16-58(54)86-62)84-42-44-10-8-12-50(38-44)66(76)78-2/h3-28,37-40H,29-36,41-42H2,1-2H3	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	27	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))	BDBM50505488 (CHEMBL4290129) Show SMILES O=c1cc(oc2cc(OCCOCCOCCn3cc(COCCOc4ccc5c(c4)oc(cc5=O)-c4ccccc4)nn3)ccc12)-c1ccccc1 Show InChI InChI=1S/C41H37N3O9/c45-36-25-38(29-7-3-1-4-8-29)52-40-23-32(11-13-34(36)40)50-21-19-48-18-17-47-16-15-44-27-31(42-43-44)28-49-20-22-51-33-12-14-35-37(46)26-39(53-41(35)24-33)30-9-5-2-6-10-30/h1-14,23-27H,15-22,28H2	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	59	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))	BDBM50505490 (CHEMBL4279076) Show SMILES Cc1ccc2oc(cc(=O)c2c1)-c1ccc(OCCOCCOCCn2cc(CN(Cc3cn(CCOCCOCCOc4ccc(cc4)-c4cc(=O)c5cc(C)ccc5o4)nn3)Cc3ccccc3)nn2)cc1 Show InChI InChI=1S/C57H59N7O10/c1-41-8-18-54-50(32-41)52(65)34-56(73-54)44-10-14-48(15-11-44)71-30-28-69-26-24-67-22-20-63-39-46(58-60-63)37-62(36-43-6-4-3-5-7-43)38-47-40-64(61-59-47)21-23-68-25-27-70-29-31-72-49-16-12-45(13-17-49)57-35-53(66)51-33-42(2)9-19-55(51)74-57/h3-19,32-35,39-40H,20-31,36-38H2,1-2H3	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	46	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

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