Compile Data Set for Download or QSAR

Found 41 hits Enz. Inhib. hit(s) with all data for entry = 50001058   

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
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 measured after 48 hrs b...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 measured after 48 hrs b...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 2.5 uM measured afte...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268587 (CHEMBL3356782) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4NC(=O)c4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)26-12-10-23(11-13-26)32(39)34-28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-24-18-30(40-4)31(41-5)19-25(24)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.42E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268599 (CHEMBL4078066) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(OC(F)(F)F)cc4)nn3)Cc2cc1OC Show InChI InChI=1S/C30H30F3N5O5/c1-40-27-15-20-11-12-37(17-21(20)16-28(27)41-2)13-14-38-18-23(35-36-38)19-42-26-6-4-3-5-25(26)29(39)34-22-7-9-24(10-8-22)43-30(31,32)33/h3-10,15-16,18H,11-14,17,19H2,1-2H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.52E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 1 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268598 (CHEMBL4064416) Show SMILES CCCCc1ccc(NC(=O)c2ccccc2OCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1 Show InChI InChI=1S/C33H39N5O4/c1-4-5-8-24-11-13-27(14-12-24)34-33(39)29-9-6-7-10-30(29)42-23-28-22-38(36-35-28)18-17-37-16-15-25-19-31(40-2)32(41-3)20-26(25)21-37/h6-7,9-14,19-20,22H,4-5,8,15-18,21,23H2,1-3H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.32E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268577 (CHEMBL4092147) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(Cl)cc4)nn3)Cc2cc1OC Show InChI InChI=1S/C29H30ClN5O4/c1-37-27-15-20-11-12-34(17-21(20)16-28(27)38-2)13-14-35-18-24(32-33-35)19-39-26-6-4-3-5-25(26)29(36)31-23-9-7-22(30)8-10-23/h3-10,15-16,18H,11-14,17,19H2,1-2H3,(H,31,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268580 (CHEMBL4074079) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(C)cc4)nn3)Cc2cc1OC Show InChI InChI=1S/C30H33N5O4/c1-21-8-10-24(11-9-21)31-30(36)26-6-4-5-7-27(26)39-20-25-19-35(33-32-25)15-14-34-13-12-22-16-28(37-2)29(38-3)17-23(22)18-34/h4-11,16-17,19H,12-15,18,20H2,1-3H3,(H,31,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268578 (CHEMBL4065461) Show SMILES COc1ccc(NC(=O)c2ccccc2OCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1OC Show InChI InChI=1S/C31H35N5O6/c1-38-27-10-9-23(17-30(27)41-4)32-31(37)25-7-5-6-8-26(25)42-20-24-19-36(34-33-24)14-13-35-12-11-21-15-28(39-2)29(40-3)16-22(21)18-35/h5-10,15-17,19H,11-14,18,20H2,1-4H3,(H,32,37)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.82E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	8.28E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268600 (CHEMBL4102336) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(F)cc4)nn3)Cc2cc1OC Show InChI InChI=1S/C29H30FN5O4/c1-37-27-15-20-11-12-34(17-21(20)16-28(27)38-2)13-14-35-18-24(32-33-35)19-39-26-6-4-3-5-25(26)29(36)31-23-9-7-22(30)8-10-23/h3-10,15-16,18H,11-14,17,19H2,1-2H3,(H,31,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268579 (CHEMBL4100840) Show SMILES COc1ccc(NC(=O)c2ccccc2OCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)cc1 Show InChI InChI=1S/C30H33N5O5/c1-37-25-10-8-23(9-11-25)31-30(36)26-6-4-5-7-27(26)40-20-24-19-35(33-32-24)15-14-34-13-12-21-16-28(38-2)29(39-3)17-22(21)18-34/h4-11,16-17,19H,12-15,18,20H2,1-3H3,(H,31,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.38E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268576 (CHEMBL4071352) Show SMILES COc1cccc(NC(=O)c2ccccc2OCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1 Show InChI InChI=1S/C30H33N5O5/c1-37-25-8-6-7-23(17-25)31-30(36)26-9-4-5-10-27(26)40-20-24-19-35(33-32-24)14-13-34-12-11-21-15-28(38-2)29(39-3)16-22(21)18-34/h4-10,15-17,19H,11-14,18,20H2,1-3H3,(H,31,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.73E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.03E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	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	1.07E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 measured after 48 hrs b...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268581 (CHEMBL4075139) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4cccc(C)c4)nn3)Cc2cc1OC Show InChI InChI=1S/C30H33N5O4/c1-21-7-6-8-24(15-21)31-30(36)26-9-4-5-10-27(26)39-20-25-19-35(33-32-25)14-13-34-12-11-22-16-28(37-2)29(38-3)17-23(22)18-34/h4-10,15-17,19H,11-14,18,20H2,1-3H3,(H,31,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.22E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 0.5 uM measured afte...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.44E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	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	1.76E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 0.25 uM measured aft...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268593 (CHEMBL4085950) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)[N+]([O-])=O)nn3)Cc2cc1OC Show InChI InChI=1S/C29H30N6O6/c1-39-27-15-20-11-12-33(17-21(20)16-28(27)40-2)13-14-34-18-23(31-32-34)19-41-26-6-4-3-5-25(26)29(36)30-22-7-9-24(10-8-22)35(37)38/h3-10,15-16,18H,11-14,17,19H2,1-2H3,(H,30,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268575 (CHEMBL4093700) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccccc4C)nn3)Cc2cc1OC Show InChI InChI=1S/C30H33N5O4/c1-21-8-4-6-10-26(21)31-30(36)25-9-5-7-11-27(25)39-20-24-19-35(33-32-24)15-14-34-13-12-22-16-28(37-2)29(38-3)17-23(22)18-34/h4-11,16-17,19H,12-15,18,20H2,1-3H3,(H,31,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268602 (CHEMBL4073000) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4cccc(Cl)c4)nn3)Cc2cc1OC Show InChI InChI=1S/C29H30ClN5O4/c1-37-27-14-20-10-11-34(17-21(20)15-28(27)38-2)12-13-35-18-24(32-33-35)19-39-26-9-4-3-8-25(26)29(36)31-23-7-5-6-22(30)16-23/h3-9,14-16,18H,10-13,17,19H2,1-2H3,(H,31,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.28E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268561 (CHEMBL4083430) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccccc4)nn3)Cc2cc1OC Show InChI InChI=1S/C29H31N5O4/c1-36-27-16-21-12-13-33(18-22(21)17-28(27)37-2)14-15-34-19-24(31-32-34)20-38-26-11-7-6-10-25(26)29(35)30-23-8-4-3-5-9-23/h3-11,16-17,19H,12-15,18,20H2,1-2H3,(H,30,35)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.55E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268591 (CHEMBL4082474) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccccc4[N+]([O-])=O)nn3)Cc2cc1OC Show InChI InChI=1S/C29H30N6O6/c1-39-27-15-20-11-12-33(17-21(20)16-28(27)40-2)13-14-34-18-22(31-32-34)19-41-26-10-6-3-7-23(26)29(36)30-24-8-4-5-9-25(24)35(37)38/h3-10,15-16,18H,11-14,17,19H2,1-2H3,(H,30,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268592 (CHEMBL4060585) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4cccc(c4)[N+]([O-])=O)nn3)Cc2cc1OC Show InChI InChI=1S/C29H30N6O6/c1-39-27-14-20-10-11-33(17-21(20)15-28(27)40-2)12-13-34-18-23(31-32-34)19-41-26-9-4-3-8-25(26)29(36)30-22-6-5-7-24(16-22)35(37)38/h3-9,14-16,18H,10-13,17,19H2,1-2H3,(H,30,36)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.77E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	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	3.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268601 (CHEMBL4101419) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4cc(OC)c(OC)c(OC)c4)nn3)Cc2cc1OC Show InChI InChI=1S/C32H37N5O7/c1-39-27-14-21-10-11-36(18-22(21)15-28(27)40-2)12-13-37-19-24(34-35-37)20-44-26-9-7-6-8-25(26)32(38)33-23-16-29(41-3)31(43-5)30(17-23)42-4/h6-9,14-17,19H,10-13,18,20H2,1-5H3,(H,33,38)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.49E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 0.1 uM measured afte...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 0.05 uM measured aft...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.72E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 0.025 uM measured af...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM22984 ((8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-me...) Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO |r| Show InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9.69E+4	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	253	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity measured after 48 hrs by MTT assay				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair