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PubMed code 26774038

Compile data set for download or QSAR
Found 67 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50379209
PNG
(CHEMBL2011282)
Show SMILES COc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC
Show InChI InChI=1S/C27H25NO6/c1-31-21-12-11-18(15-24(21)32-2)13-14-28-27(30)25-16-20(29)26-22(9-6-10-23(26)34-25)33-17-19-7-4-3-5-8-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,30)
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n/an/a 170n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human ABCG2 expressed in HEK293 cells by mitoxantrone flow cytometric analysis


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(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)
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n/an/a 220n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(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)
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n/an/a 520n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM32628
PNG
(FTC | Fumitremorgin C)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O
Show InChI InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50379209
PNG
(CHEMBL2011282)
Show SMILES COc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC
Show InChI InChI=1S/C27H25NO6/c1-31-21-12-11-18(15-24(21)32-2)13-14-28-27(30)25-16-20(29)26-22(9-6-10-23(26)34-25)33-17-19-7-4-3-5-8-19/h3-12,15-16H,13-14,17H2,1-2H3,(H,28,30)
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139442
PNG
(CHEMBL3763735)
Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)C(=O)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H21N3O7/c1-31-16-10-17(26)21-18(27)12-20(32-19(21)11-16)22(28)24-8-6-23(7-9-24)13-14-2-4-15(5-3-14)25(29)30/h2-5,10-12,26H,6-9,13H2,1H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50030743
PNG
(CHEMBL1506885)
Show SMILES O=C(NCCCN1CCOCC1)c1cnn2c(cc(nc12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C26H27N5O2/c32-26(27-12-7-13-30-14-16-33-17-15-30)22-19-28-31-24(21-10-5-2-6-11-21)18-23(29-25(22)31)20-8-3-1-4-9-20/h1-6,8-11,18-19H,7,12-17H2,(H,27,32)
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n/an/a 4.30E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139440
PNG
(CHEMBL3763302)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C23H23N3O7/c1-31-17-11-19(32-2)22-18(27)13-21(33-20(22)12-17)23(28)25-9-7-24(8-10-25)14-15-3-5-16(6-4-15)26(29)30/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50030743
PNG
(CHEMBL1506885)
Show SMILES O=C(NCCCN1CCOCC1)c1cnn2c(cc(nc12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C26H27N5O2/c32-26(27-12-7-13-30-14-16-33-17-15-30)22-19-28-31-24(21-10-5-2-6-11-21)18-23(29-25(22)31)20-8-3-1-4-9-20/h1-6,8-11,18-19H,7,12-17H2,(H,27,32)
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n/an/a 6.80E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139446
PNG
(CHEMBL3763583)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C23H26N2O4/c1-27-18-14-20(28-2)23-19(26)16-22(29-21(23)15-18)25-12-10-24(11-13-25)9-8-17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3
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n/an/a 6.80E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139448
PNG
(CHEMBL3764599)
Show SMILES COc1cccc2oc(cc(=O)c12)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C21H21N3O5/c1-28-18-3-2-4-19-21(18)17(25)13-20(29-19)23-11-9-22(10-12-23)14-15-5-7-16(8-6-15)24(26)27/h2-8,13H,9-12,14H2,1H3
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n/an/a 7.30E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139428
PNG
(CHEMBL3765551)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccccc2[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H23N3O6/c1-29-16-11-19(30-2)22-18(26)13-21(31-20(22)12-16)24-9-7-23(8-10-24)14-15-5-3-4-6-17(15)25(27)28/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 8.30E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139441
PNG
(CHEMBL3763734)
Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)C(=O)N1CCN(Cc2ccccc2[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H21N3O7/c1-31-15-10-17(26)21-18(27)12-20(32-19(21)11-15)22(28)24-8-6-23(7-9-24)13-14-4-2-3-5-16(14)25(29)30/h2-5,10-12,26H,6-9,13H2,1H3
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n/an/a 8.30E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139423
PNG
(CHEMBL2011285)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1cc(=O)c2c(OCc3ccccc3)cccc2o1
Show InChI InChI=1S/C28H26N2O4/c31-23-18-26(28(32)30-16-14-29(15-17-30)19-21-8-3-1-4-9-21)34-25-13-7-12-24(27(23)25)33-20-22-10-5-2-6-11-22/h1-13,18H,14-17,19-20H2
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n/an/a 9.80E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human ABCG2 expressed in HEK293 cells by mitoxantrone flow cytometric analysis


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139443
PNG
(CHEMBL3765024)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C23H25N3O6/c1-30-18-13-20(31-2)23-19(27)15-22(32-21(23)14-18)25-11-9-24(10-12-25)8-7-16-3-5-17(6-4-16)26(28)29/h3-6,13-15H,7-12H2,1-2H3
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n/an/a 1.09E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139436
PNG
(CHEMBL3763285)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc3nonc3c2)CC1
Show InChI InChI=1S/C22H22N4O5/c1-28-15-10-19(29-2)22-18(27)12-21(30-20(22)11-15)26-7-5-25(6-8-26)13-14-3-4-16-17(9-14)24-31-23-16/h3-4,9-12H,5-8,13H2,1-2H3
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n/an/a 1.13E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139442
PNG
(CHEMBL3763735)
Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)C(=O)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H21N3O7/c1-31-16-10-17(26)21-18(27)12-20(32-19(21)11-16)22(28)24-8-6-23(7-9-24)13-14-2-4-15(5-3-14)25(29)30/h2-5,10-12,26H,6-9,13H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139424
PNG
(CHEMBL3763441)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H21N3O6/c1-28-16-11-18(29-2)21-17(25)13-20(30-19(21)12-16)23-9-7-22(8-10-23)14-3-5-15(6-4-14)24(26)27/h3-6,11-13H,7-10H2,1-2H3
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n/an/a 1.21E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139424
PNG
(CHEMBL3763441)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H21N3O6/c1-28-16-11-18(29-2)21-17(25)13-20(30-19(21)12-16)23-9-7-22(8-10-23)14-3-5-15(6-4-14)24(26)27/h3-6,11-13H,7-10H2,1-2H3
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n/an/a 1.22E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139445
PNG
(CHEMBL3764296)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H23N3O6/c1-29-17-11-19(30-2)22-18(26)13-21(31-20(22)12-17)24-9-7-23(8-10-24)14-15-3-5-16(6-4-15)25(27)28/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 1.32E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139423
PNG
(CHEMBL2011285)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1cc(=O)c2c(OCc3ccccc3)cccc2o1
Show InChI InChI=1S/C28H26N2O4/c31-23-18-26(28(32)30-16-14-29(15-17-30)19-21-8-3-1-4-9-21)34-25-13-7-12-24(27(23)25)33-20-22-10-5-2-6-11-22/h1-13,18H,14-17,19-20H2
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n/an/a 1.58E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139423
PNG
(CHEMBL2011285)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1cc(=O)c2c(OCc3ccccc3)cccc2o1
Show InChI InChI=1S/C28H26N2O4/c31-23-18-26(28(32)30-16-14-29(15-17-30)19-21-8-3-1-4-9-21)34-25-13-7-12-24(27(23)25)33-20-22-10-5-2-6-11-22/h1-13,18H,14-17,19-20H2
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n/an/a 1.63E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139439
PNG
(CHEMBL3763433)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)N1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C24H25N3O7/c1-32-18-13-20(33-2)23-19(28)15-22(34-21(23)14-18)24(29)26-11-9-25(10-12-26)8-7-16-3-5-17(6-4-16)27(30)31/h3-6,13-15H,7-12H2,1-2H3
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n/an/a 1.85E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139425
PNG
(CHEMBL3764197)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2cccc(c2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H23N3O6/c1-29-17-11-19(30-2)22-18(26)13-21(31-20(22)12-17)24-8-6-23(7-9-24)14-15-4-3-5-16(10-15)25(27)28/h3-5,10-13H,6-9,14H2,1-2H3
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n/an/a 1.88E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139430
PNG
(CHEMBL3763817)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C23H23F3N2O4/c1-30-17-11-19(31-2)22-18(29)13-21(32-20(22)12-17)28-9-7-27(8-10-28)14-15-3-5-16(6-4-15)23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 1.98E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139431
PNG
(CHEMBL3765052)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(SC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C23H23F3N2O4S/c1-30-16-11-19(31-2)22-18(29)13-21(32-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)33-23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 2.08E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139432
PNG
(CHEMBL3763805)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)S(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C23H23F3N2O6S/c1-32-16-11-19(33-2)22-18(29)13-21(34-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)35(30,31)23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 2.27E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139427
PNG
(CHEMBL3763752)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C23H23N3O4/c1-28-18-11-20(29-2)23-19(27)13-22(30-21(23)12-18)26-9-7-25(8-10-26)15-17-5-3-16(14-24)4-6-17/h3-6,11-13H,7-10,15H2,1-2H3
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n/an/a 2.67E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50052019
PNG
(CHEMBL89768 | L-660771 | MK-571 | Sodium; 3-[{3-[(...)
Show SMILES CN(C)C(=O)CCSC(SCCC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/p-1/b10-6+
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139435
PNG
(CHEMBL3763290)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(CC1)C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C22H21N3O7/c1-30-16-11-18(31-2)21-17(26)13-20(32-19(21)12-16)23-7-9-24(10-8-23)22(27)14-3-5-15(6-4-14)25(28)29/h3-6,11-13H,7-10H2,1-2H3
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n/an/a 3.01E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139430
PNG
(CHEMBL3763817)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C23H23F3N2O4/c1-30-17-11-19(31-2)22-18(29)13-21(32-20(22)12-17)28-9-7-27(8-10-28)14-15-3-5-16(6-4-15)23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 3.13E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139425
PNG
(CHEMBL3764197)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2cccc(c2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H23N3O6/c1-29-17-11-19(30-2)22-18(26)13-21(31-20(22)12-17)24-8-6-23(7-9-24)14-15-4-3-5-16(10-15)25(27)28/h3-5,10-13H,6-9,14H2,1-2H3
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n/an/a 3.28E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139443
PNG
(CHEMBL3765024)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C23H25N3O6/c1-30-18-13-20(31-2)23-19(27)15-22(32-21(23)14-18)25-11-9-24(10-12-25)8-7-16-3-5-17(6-4-16)26(28)29/h3-6,13-15H,7-12H2,1-2H3
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n/an/a 3.30E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139441
PNG
(CHEMBL3763734)
Show SMILES COc1cc(O)c2c(c1)oc(cc2=O)C(=O)N1CCN(Cc2ccccc2[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H21N3O7/c1-31-15-10-17(26)21-18(27)12-20(32-19(21)11-15)22(28)24-8-6-23(7-9-24)13-14-4-2-3-5-16(14)25(29)30/h2-5,10-12,26H,6-9,13H2,1H3
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n/an/a 3.49E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139431
PNG
(CHEMBL3765052)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(SC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C23H23F3N2O4S/c1-30-16-11-19(31-2)22-18(29)13-21(32-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)33-23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 3.66E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139443
PNG
(CHEMBL3765024)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C23H25N3O6/c1-30-18-13-20(31-2)23-19(27)15-22(32-21(23)14-18)25-11-9-24(10-12-25)8-7-16-3-5-17(6-4-16)26(28)29/h3-6,13-15H,7-12H2,1-2H3
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n/an/a 3.69E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139428
PNG
(CHEMBL3765551)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccccc2[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H23N3O6/c1-29-16-11-19(30-2)22-18(26)13-21(31-20(22)12-16)24-9-7-23(8-10-24)14-15-5-3-4-6-17(15)25(27)28/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 3.76E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139444
PNG
(CHEMBL3764781)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C22H22F2N2O4/c1-28-15-10-19(29-2)22-18(27)12-21(30-20(22)11-15)26-7-5-25(6-8-26)13-14-3-4-16(23)17(24)9-14/h3-4,9-12H,5-8,13H2,1-2H3
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n/an/a 3.80E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139425
PNG
(CHEMBL3764197)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2cccc(c2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H23N3O6/c1-29-17-11-19(30-2)22-18(26)13-21(31-20(22)12-17)24-8-6-23(7-9-24)14-15-4-3-5-16(10-15)25(27)28/h3-5,10-13H,6-9,14H2,1-2H3
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n/an/a 3.82E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139438
PNG
(CHEMBL3765272)
Show SMILES COc1cc(OC)c2c(c1)oc(NCCCN1CCOCC1)cc2=O
Show InChI InChI=1S/C18H24N2O5/c1-22-13-10-15(23-2)18-14(21)12-17(25-16(18)11-13)19-4-3-5-20-6-8-24-9-7-20/h10-12,19H,3-9H2,1-2H3
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n/an/a 5.33E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139440
PNG
(CHEMBL3763302)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C23H23N3O7/c1-31-17-11-19(32-2)22-18(27)13-21(33-20(22)12-17)23(28)25-9-7-24(8-10-25)14-15-3-5-16(6-4-15)26(29)30/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 5.82E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139426
PNG
(CHEMBL3764960)
Show SMILES COC(=O)c1ccc(CN2CCN(CC2)c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1
Show InChI InChI=1S/C24H26N2O6/c1-29-18-12-20(30-2)23-19(27)14-22(32-21(23)13-18)26-10-8-25(9-11-26)15-16-4-6-17(7-5-16)24(28)31-3/h4-7,12-14H,8-11,15H2,1-3H3
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n/an/a 5.83E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139444
PNG
(CHEMBL3764781)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C22H22F2N2O4/c1-28-15-10-19(29-2)22-18(27)12-21(30-20(22)11-15)26-7-5-25(6-8-26)13-14-3-4-16(23)17(24)9-14/h3-4,9-12H,5-8,13H2,1-2H3
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n/an/a 5.85E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139444
PNG
(CHEMBL3764781)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(F)c(F)c2)CC1
Show InChI InChI=1S/C22H22F2N2O4/c1-28-15-10-19(29-2)22-18(27)12-21(30-20(22)11-15)26-7-5-25(6-8-26)13-14-3-4-16(23)17(24)9-14/h3-4,9-12H,5-8,13H2,1-2H3
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n/an/a 6.66E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139439
PNG
(CHEMBL3763433)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)N1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C24H25N3O7/c1-32-18-13-20(33-2)23-19(28)15-22(34-21(23)14-18)24(29)26-11-9-25(10-12-26)8-7-16-3-5-17(6-4-16)27(30)31/h3-6,13-15H,7-12H2,1-2H3
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n/an/a 8.39E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139445
PNG
(CHEMBL3764296)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H23N3O6/c1-29-17-11-19(30-2)22-18(26)13-21(31-20(22)12-17)24-9-7-23(8-10-24)14-15-3-5-16(6-4-15)25(27)28/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a 8.78E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139427
PNG
(CHEMBL3763752)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C23H23N3O4/c1-28-18-11-20(29-2)23-19(27)13-22(30-21(23)12-18)26-9-7-25(8-10-26)15-17-5-3-16(14-24)4-6-17/h3-6,11-13H,7-10,15H2,1-2H3
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n/an/a 9.97E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139433
PNG
(CHEMBL3764821)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(N)cc2)CC1
Show InChI InChI=1S/C22H25N3O4/c1-27-17-11-19(28-2)22-18(26)13-21(29-20(22)12-17)25-9-7-24(8-10-25)14-15-3-5-16(23)6-4-15/h3-6,11-13H,7-10,14,23H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139426
PNG
(CHEMBL3764960)
Show SMILES COC(=O)c1ccc(CN2CCN(CC2)c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1
Show InChI InChI=1S/C24H26N2O6/c1-29-18-12-20(30-2)23-19(27)14-22(32-21(23)13-18)26-10-8-25(9-11-26)15-16-4-6-17(7-5-16)24(28)31-3/h4-7,12-14H,8-11,15H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139430
PNG
(CHEMBL3763817)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C23H23F3N2O4/c1-30-17-11-19(31-2)22-18(29)13-21(32-20(22)12-17)28-9-7-27(8-10-28)14-15-3-5-16(6-4-15)23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139431
PNG
(CHEMBL3765052)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(SC(F)(F)F)cc2)CC1
Show InChI InChI=1S/C23H23F3N2O4S/c1-30-16-11-19(31-2)22-18(29)13-21(32-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)33-23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139432
PNG
(CHEMBL3763805)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)S(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C23H23F3N2O6S/c1-32-16-11-19(33-2)22-18(29)13-21(34-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)35(30,31)23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139426
PNG
(CHEMBL3764960)
Show SMILES COC(=O)c1ccc(CN2CCN(CC2)c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1
Show InChI InChI=1S/C24H26N2O6/c1-29-18-12-20(30-2)23-19(27)14-22(32-21(23)13-18)26-10-8-25(9-11-26)15-16-4-6-17(7-5-16)24(28)31-3/h4-7,12-14H,8-11,15H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139449
PNG
(CHEMBL3764042)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C22H24N2O4/c1-26-17-12-19(27-2)22-18(25)14-21(28-20(22)13-17)24-10-8-23(9-11-24)15-16-6-4-3-5-7-16/h3-7,12-14H,8-11,15H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139437
PNG
(CHEMBL3765286)
Show SMILES COc1cc(OC)c2c(c1)oc(NCCc1ccc(OC)c(OC)c1)cc2=O
Show InChI InChI=1S/C21H23NO6/c1-24-14-10-18(27-4)21-15(23)12-20(28-19(21)11-14)22-8-7-13-5-6-16(25-2)17(9-13)26-3/h5-6,9-12,22H,7-8H2,1-4H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139432
PNG
(CHEMBL3763805)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)S(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C23H23F3N2O6S/c1-32-16-11-19(33-2)22-18(29)13-21(34-20(22)12-16)28-9-7-27(8-10-28)14-15-3-5-17(6-4-15)35(30,31)23(24,25)26/h3-6,11-13H,7-10,14H2,1-2H3
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139434
PNG
(CHEMBL3763435)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(NC(C)=O)cc2)CC1
Show InChI InChI=1S/C24H27N3O5/c1-16(28)25-18-6-4-17(5-7-18)15-26-8-10-27(11-9-26)23-14-20(29)24-21(31-3)12-19(30-2)13-22(24)32-23/h4-7,12-14H,8-11,15H2,1-3H3,(H,25,28)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139437
PNG
(CHEMBL3765286)
Show SMILES COc1cc(OC)c2c(c1)oc(NCCc1ccc(OC)c(OC)c1)cc2=O
Show InChI InChI=1S/C21H23NO6/c1-24-14-10-18(27-4)21-15(23)12-20(28-19(21)11-14)22-8-7-13-5-6-16(25-2)17(9-13)26-3/h5-6,9-12,22H,7-8H2,1-4H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139447
PNG
(CHEMBL3765802)
Show SMILES COc1ccc(CN2CCN(CC2)c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1
Show InChI InChI=1S/C23H26N2O5/c1-27-17-6-4-16(5-7-17)15-24-8-10-25(11-9-24)22-14-19(26)23-20(29-3)12-18(28-2)13-21(23)30-22/h4-7,12-14H,8-11,15H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139447
PNG
(CHEMBL3765802)
Show SMILES COc1ccc(CN2CCN(CC2)c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1
Show InChI InChI=1S/C23H26N2O5/c1-27-17-6-4-16(5-7-17)15-24-8-10-25(11-9-24)22-14-19(26)23-20(29-3)12-18(28-2)13-21(23)30-22/h4-7,12-14H,8-11,15H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139429
PNG
(CHEMBL3764262)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)S(C)(=O)=O)CC1
Show InChI InChI=1S/C23H26N2O6S/c1-29-17-12-20(30-2)23-19(26)14-22(31-21(23)13-17)25-10-8-24(9-11-25)15-16-4-6-18(7-5-16)32(3,27)28/h4-7,12-14H,8-11,15H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139427
PNG
(CHEMBL3763752)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccc(cc2)C#N)CC1
Show InChI InChI=1S/C23H23N3O4/c1-28-18-11-20(29-2)23-19(27)13-22(30-21(23)12-18)26-9-7-25(8-10-26)15-17-5-3-16(14-24)4-6-17/h3-6,11-13H,7-10,15H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139439
PNG
(CHEMBL3763433)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)N1CCN(CCc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C24H25N3O7/c1-32-18-13-20(33-2)23-19(28)15-22(34-21(23)14-18)24(29)26-11-9-25(10-12-26)8-7-16-3-5-17(6-4-16)27(30)31/h3-6,13-15H,7-12H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50139428
PNG
(CHEMBL3765551)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(Cc2ccccc2[N+]([O-])=O)CC1
Show InChI InChI=1S/C22H23N3O6/c1-29-16-11-19(30-2)22-18(26)13-21(31-20(22)12-16)24-9-7-23(8-10-24)14-15-5-3-4-6-17(15)25(27)28/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human KBV1 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139446
PNG
(CHEMBL3763583)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)N1CCN(CCc2ccccc2)CC1
Show InChI InChI=1S/C23H26N2O4/c1-27-18-14-20(28-2)23-19(26)16-22(29-21(23)15-18)25-12-10-24(11-13-25)9-8-17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50139440
PNG
(CHEMBL3763302)
Show SMILES COc1cc(OC)c2c(c1)oc(cc2=O)C(=O)N1CCN(Cc2ccc(cc2)[N+]([O-])=O)CC1
Show InChI InChI=1S/C23H23N3O7/c1-31-17-11-19(32-2)22-18(27)13-21(33-20(22)12-17)23(28)25-9-7-24(8-10-25)14-15-3-5-16(6-4-15)26(29)30/h3-6,11-13H,7-10,14H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))
BDBM50139423
PNG
(CHEMBL2011285)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1cc(=O)c2c(OCc3ccccc3)cccc2o1
Show InChI InChI=1S/C28H26N2O4/c31-23-18-26(28(32)30-16-14-29(15-17-30)19-21-8-3-1-4-9-21)34-25-13-7-12-24(27(23)25)33-20-22-10-5-2-6-11-22/h1-13,18H,14-17,19-20H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human MRP1 transfected in MDCK2 cells assessed as inhibition of calcein-AM efflux


Eur J Med Chem 109: 124-33 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.010
BindingDB Entry DOI: 10.7270/Q2DV1MQ6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%