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Compile Data Set for Download or QSAR

Found 3626 hits Enz. Inhib. hit(s) with Target = 'Multidrug resistance protein 1/Multidrug resistance associated protein 1'   
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
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50485612
PNG
(GOMISIN A)
Show SMILES COc1cc2C[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/ADR cells (overexpression of MRP1)


Life Sci 80: 741-8 (2007)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50485609
PNG
(SCHISANTHERIN A)
Show SMILES COc1cc2[C@H](OC(=O)c3ccccc3)[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(O)c3-c2c(OC)c1OC
Show InChI InChI=1S/C29H30O9/c1-15-11-17-12-20-24(37-14-36-20)23(30)21(17)22-18(13-19(33-3)25(34-4)26(22)35-5)27(29(15,2)32)38-28(31)16-9-7-6-8-10-16/h6-10,12-13,15,27,30,32H,11,14H2,1-5H3/t15-,27-,29-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/ADR cells (overexpression of MRP1)


Life Sci 80: 741-8 (2007)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50485610
PNG
(SCHIZANDRIN | Schisandrin)
Show SMILES COc1cc2C[C@H](C)[C@@](C)(O)Cc3cc(OC)c(OC)c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/ADR cells (overexpression of MRP1)


Life Sci 80: 741-8 (2007)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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n/an/a 0.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/ADR cells (overexpression of MRP1)


Life Sci 80: 741-8 (2007)

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 0.660n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 1000 ...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50238974
PNG
(CHEMBL4085670)
Show SMILES Cc1cc(C)c2n(CCCCN3CCN(CCO)CC3)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C25H33N3O2/c1-19-17-20(2)24-22(18-19)25(30)21-7-3-4-8-23(21)28(24)10-6-5-9-26-11-13-27(14-12-26)15-16-29/h3-4,7-8,17-18,29H,5-6,9-16H2,1-2H3
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n/an/a 1.30n/an/an/an/an/an/a



SVKM's Dr. Bhanuben Nanavati College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after ...


Eur J Med Chem 130: 154-170 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.022
BindingDB Entry DOI: 10.7270/Q26D5W99
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM67690
PNG
(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
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n/an/a 1.5n/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: cell accumulation in MCF7/MRP1-M24 cells


Mol Pharmacol 69: 1499-505 (2006)


Article DOI: 10.1124/mol.105.017988
BindingDB Entry DOI: 10.7270/Q2GT5PDS
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM67690
PNG
(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
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n/an/a 1.5n/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: cell accumulation in MCF7/MRP1-M6 cells


Mol Pharmacol 69: 1499-505 (2006)


Article DOI: 10.1124/mol.105.017988
BindingDB Entry DOI: 10.7270/Q2GT5PDS
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | HERNANDEZINE | Hernandezine)
Show SMILES COc1ccc2C[C@@H]3N(C)CCc4c(OC)c(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)N(C)CCc6cc5OC)c34
Show InChI InChI=1/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/s2
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n/an/a 1.60n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 500 n...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM67690
PNG
(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
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n/an/a 1.90n/an/an/an/an/an/a



Wake Forest University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: cell accumulation in MCF7/MRP1-10 cells


Mol Pharmacol 69: 1499-505 (2006)


Article DOI: 10.1124/mol.105.017988
BindingDB Entry DOI: 10.7270/Q2GT5PDS
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 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 2n/an/an/an/an/an/a



China Pharmaceutical University

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)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091138
PNG
(CHEMBL3582168)
Show SMILES COc1cc(OC)c2C[C@H](OC(=O)c3ccc(F)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C37H38FNO12/c1-42-22-16-26(43-2)23-18-32(33(50-27(23)17-22)20-12-28(44-3)34(48-7)29(13-20)45-4)51-37(41)19-9-10-24(38)25(11-19)39-36(40)21-14-30(46-5)35(49-8)31(15-21)47-6/h9-17,32-33H,18H2,1-8H3,(H,39,40)/t32-,33+/s2
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n/an/a 2.70n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50485611
PNG
(SCHISANDRIN A)
Show SMILES COc1cc2C[C@H](C)[C@H](C)Cc3cc(OC)c(OC)c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+
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n/an/a 2.90n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/MRP cells


Life Sci 80: 741-8 (2007)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091264
PNG
(CHEMBL3582155)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3ccc(F)c(NC(=O)c4ccc(OC)c(OC)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C36H36FNO11/c1-41-22-16-27(43-3)23-18-32(33(48-28(23)17-22)21-14-30(45-5)34(47-7)31(15-21)46-6)49-36(40)20-8-10-24(37)25(12-20)38-35(39)19-9-11-26(42-2)29(13-19)44-4/h8-17,32-33H,18H2,1-7H3,(H,38,39)/t32-,33-/s2
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n/an/a 3n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50238973
PNG
(CHEMBL4064097)
Show SMILES Cc1cc(C)c2n(CCCCN(CCO)CCO)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C23H30N2O3/c1-17-15-18(2)22-20(16-17)23(28)19-7-3-4-8-21(19)25(22)10-6-5-9-24(11-13-26)12-14-27/h3-4,7-8,15-16,26-27H,5-6,9-14H2,1-2H3
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n/an/a 3.10n/an/an/an/an/an/a



SVKM's Dr. Bhanuben Nanavati College of Pharmacy

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


Eur J Med Chem 130: 154-170 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.022
BindingDB Entry DOI: 10.7270/Q26D5W99
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091087
PNG
(CHEMBL3582156)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3ccc(F)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C37H38FNO12/c1-42-22-16-26(43-2)23-18-32(33(50-27(23)17-22)20-12-28(44-3)34(48-7)29(13-20)45-4)51-37(41)19-9-10-24(38)25(11-19)39-36(40)21-14-30(46-5)35(49-8)31(15-21)47-6/h9-17,32-33H,18H2,1-8H3,(H,39,40)/t32-,33-/s2
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The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50485609
PNG
(SCHISANTHERIN A)
Show SMILES COc1cc2[C@H](OC(=O)c3ccccc3)[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(O)c3-c2c(OC)c1OC
Show InChI InChI=1S/C29H30O9/c1-15-11-17-12-20-24(37-14-36-20)23(30)21(17)22-18(13-19(33-3)25(34-4)26(22)35-5)27(29(15,2)32)38-28(31)16-9-7-6-8-10-16/h6-10,12-13,15,27,30,32H,11,14H2,1-5H3/t15-,27-,29-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/MRP cells


Life Sci 80: 741-8 (2007)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50268587
PNG
(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)
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n/an/a 3.40n/an/an/an/an/an/a



China Pharmaceutical University

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)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50109277
PNG
(CHEMBL3601686)
Show SMILES COc1ccc(cc1OC)C1=C(C(=O)N(C(=O)c2cc(Br)c(OCc3ccccc3)cc2OCCN2CCOCC2)C1=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C40H39BrN2O10/c1-47-30-12-10-26(20-34(30)49-3)36-37(27-11-13-31(48-2)35(21-27)50-4)40(46)43(39(36)45)38(44)28-22-29(41)33(53-24-25-8-6-5-7-9-25)23-32(28)52-19-16-42-14-17-51-18-15-42/h5-13,20-23H,14-19,24H2,1-4H3
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n/an/a 3.5n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 ...


Bioorg Med Chem 23: 5566-73 (2015)


Article DOI: 10.1016/j.bmc.2015.07.027
BindingDB Entry DOI: 10.7270/Q2WS8W29
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50485610
PNG
(SCHIZANDRIN | Schisandrin)
Show SMILES COc1cc2C[C@H](C)[C@@](C)(O)Cc3cc(OC)c(OC)c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/MRP cells


Life Sci 80: 741-8 (2007)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091265
PNG
(CHEMBL3582149)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C32H36O11/c1-34-20-15-22(35-2)21-17-28(42-29(33)10-9-18-11-24(36-3)31(40-7)25(12-18)37-4)30(43-23(21)16-20)19-13-26(38-5)32(41-8)27(14-19)39-6/h9-16,28,30H,17H2,1-8H3/b10-9+/t28-,30-/s2
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n/an/a 3.70n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50341711
PNG
(CHEMBL479488 | schisandrin B)
Show SMILES COc1cc2CC(C)C(C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3
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n/an/a 3.80n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/MRP cells


Life Sci 80: 741-8 (2007)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50485612
PNG
(GOMISIN A)
Show SMILES COc1cc2C[C@@](C)(O)[C@@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23+/m0/s1
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n/an/a 3.90n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/MRP cells


Life Sci 80: 741-8 (2007)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50238970
PNG
(CHEMBL4094336)
Show SMILES Cc1cc(C)c2n(CCCCN3CCOCC3)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C23H28N2O2/c1-17-15-18(2)22-20(16-17)23(26)19-7-3-4-8-21(19)25(22)10-6-5-9-24-11-13-27-14-12-24/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
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n/an/a 4n/an/an/an/an/an/a



SVKM's Dr. Bhanuben Nanavati College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after ...


Eur J Med Chem 130: 154-170 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.022
BindingDB Entry DOI: 10.7270/Q26D5W99
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50238972
PNG
(CHEMBL4077817)
Show SMILES CCN(CC)CCCCn1c2ccccc2c(=O)c2cc(C)cc(C)c12
Show InChI InChI=1S/C23H30N2O/c1-5-24(6-2)13-9-10-14-25-21-12-8-7-11-19(21)23(26)20-16-17(3)15-18(4)22(20)25/h7-8,11-12,15-16H,5-6,9-10,13-14H2,1-4H3
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n/an/a 4.10n/an/an/an/an/an/a



SVKM's Dr. Bhanuben Nanavati College of Pharmacy

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against man (human) plasma renin


Eur J Med Chem 130: 154-170 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.022
BindingDB Entry DOI: 10.7270/Q26D5W99
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50485611
PNG
(SCHISANDRIN A)
Show SMILES COc1cc2C[C@H](C)[C@H](C)Cc3cc(OC)c(OC)c(OC)c3-c2c(OC)c1OC
Show InChI InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+
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n/an/a 4.10n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of VCR transport in HL60/ADR cells (overexpression of MRP1)


Life Sci 80: 741-8 (2007)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091161
PNG
(CHEMBL3582170)
Show SMILES COc1cc(OC)c2C[C@H](OC(=O)c3ccc(F)c(NC(=O)\C=C\c4cc(OC)c(OC)c(OC)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C39H40FNO12/c1-44-24-18-28(45-2)25-20-34(36(52-29(25)19-24)23-16-32(48-5)38(51-8)33(17-23)49-6)53-39(43)22-10-11-26(40)27(15-22)41-35(42)12-9-21-13-30(46-3)37(50-7)31(14-21)47-4/h9-19,34,36H,20H2,1-8H3,(H,41,42)/b12-9+/t34-,36+/s2
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n/an/a 4.20n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50268599
PNG
(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)
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n/an/a 4.5n/an/an/an/an/an/a



China Pharmaceutical University

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)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091112
PNG
(CHEMBL3582167)
Show SMILES COc1cc(OC)c2C[C@H](OC(=O)c3ccc(F)c(NC(=O)c4ccc(OC)c(OC)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C36H36FNO11/c1-41-22-16-27(43-3)23-18-32(33(48-28(23)17-22)21-14-30(45-5)34(47-7)31(15-21)46-6)49-36(40)20-8-10-24(37)25(12-20)38-35(39)19-9-11-26(42-2)29(13-19)44-4/h8-17,32-33H,18H2,1-7H3,(H,38,39)/t32-,33+/s2
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n/an/a 4.60n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50238971
PNG
(CHEMBL4066830)
Show SMILES Cc1cc(C)c2n(CCCCN3CCCCC3)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C24H30N2O/c1-18-16-19(2)23-21(17-18)24(27)20-10-4-5-11-22(20)26(23)15-9-8-14-25-12-6-3-7-13-25/h4-5,10-11,16-17H,3,6-9,12-15H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



SVKM's Dr. Bhanuben Nanavati College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after ...


Eur J Med Chem 130: 154-170 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.022
BindingDB Entry DOI: 10.7270/Q26D5W99
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50370885
PNG
(CHEMBL375243)
Show SMILES Cc1cccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1C
Show InChI InChI=1/C30H36N2O3/c1-23-9-8-13-28(24(23)2)32-19-17-31(18-20-32)21-26(33)22-35-30-14-7-6-12-27(30)29(34)16-15-25-10-4-3-5-11-25/h3-14,26,33H,15-22H2,1-2H3
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n/an/a 5.60n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis


J Med Chem 55: 3261-73 (2012)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091263
PNG
(CHEMBL3582154)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3ccc(F)c(NC(=O)\C=C\c4cc(OC)c(OC)c(OC)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C39H40FNO12/c1-44-24-18-28(45-2)25-20-34(36(52-29(25)19-24)23-16-32(48-5)38(51-8)33(17-23)49-6)53-39(43)22-10-11-26(40)27(15-22)41-35(42)12-9-21-13-30(46-3)37(50-7)31(14-21)47-4/h9-19,34,36H,20H2,1-8H3,(H,41,42)/b12-9+/t34-,36-/s2
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n/an/a 6.20n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50268598
PNG
(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)
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n/an/a 6.30n/an/an/an/an/an/a



China Pharmaceutical University

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)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50109278
PNG
(CHEMBL3601685)
Show SMILES COc1ccc(cc1OC)C1=C(C(=O)N(C(=O)c2cc(Br)c(OCc3ccccc3)cc2OCCO)C1=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C36H32BrNO10/c1-43-26-12-10-22(16-30(26)45-3)32-33(23-11-13-27(44-2)31(17-23)46-4)36(42)38(35(32)41)34(40)24-18-25(37)29(19-28(24)47-15-14-39)48-20-21-8-6-5-7-9-21/h5-13,16-19,39H,14-15,20H2,1-4H3
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n/an/a 6.5n/an/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as paclitaxel IC50 for cell growth inhibition at 1 uM after 5 ...


Bioorg Med Chem 23: 5566-73 (2015)


Article DOI: 10.1016/j.bmc.2015.07.027
BindingDB Entry DOI: 10.7270/Q2WS8W29
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091146
PNG
(CHEMBL3582169)
Show SMILES COc1cc(OC)c2C[C@H](OC(=O)c3ccc(F)c(NC(=O)\C=C\c4ccc(OC)c(OC)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C38H38FNO11/c1-43-24-18-29(45-3)25-20-34(36(50-30(25)19-24)23-16-32(47-5)37(49-7)33(17-23)48-6)51-38(42)22-10-11-26(39)27(15-22)40-35(41)13-9-21-8-12-28(44-2)31(14-21)46-4/h8-19,34,36H,20H2,1-7H3,(H,40,41)/b13-9+/t34-,36+/s2
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n/an/a 6.60n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 6.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of p-gp overexpressed in human SKOV3/M6-6 isogenic cells after 48 hrs by sulforhodamine B assay


J Med Chem 56: 6829-44 (2013)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50268577
PNG
(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)
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n/an/a 6.90n/an/an/an/an/an/a



China Pharmaceutical University

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)

More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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n/an/a 7.60n/an/an/an/an/an/a



University Hospital Heidelberg

Curated by ChEMBL


Assay Description
Inhibition of MDR1 expressed in MDCK2 cells assessed as inhibition of cell proliferation by calcein and pheophorbide A efflux assays


Antimicrob Agents Chemother 55: 1282-4 (2011)


Article DOI: 10.1128/AAC.01527-10
BindingDB Entry DOI: 10.7270/Q27S7P2J
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50268580
PNG
(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)
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n/an/a 7.70n/an/an/an/an/an/a



China Pharmaceutical University

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)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50268578
PNG
(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)
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n/an/a 7.80n/an/an/an/an/an/a



China Pharmaceutical University

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)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50238979
PNG
(CHEMBL4086583)
Show SMILES Cc1cc(C)c2n(CCCN3CCN(CCO)CC3)c3ccccc3c(=O)c2c1
Show InChI InChI=1S/C24H31N3O2/c1-18-16-19(2)23-21(17-18)24(29)20-6-3-4-7-22(20)27(23)9-5-8-25-10-12-26(13-11-25)14-15-28/h3-4,6-7,16-17,28H,5,8-15H2,1-2H3
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n/an/a 8n/an/an/an/an/an/a



SVKM's Dr. Bhanuben Nanavati College of Pharmacy

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human plasma renin


Eur J Med Chem 130: 154-170 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.022
BindingDB Entry DOI: 10.7270/Q26D5W99
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091262
PNG
(CHEMBL3582153)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3ccc(F)c(NC(=O)\C=C\c4ccc(OC)c(OC)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C38H38FNO11/c1-43-24-18-29(45-3)25-20-34(36(50-30(25)19-24)23-16-32(47-5)37(49-7)33(17-23)48-6)51-38(42)22-10-11-26(39)27(15-22)40-35(41)13-9-21-8-12-28(44-2)31(14-21)46-4/h8-19,34,36H,20H2,1-7H3,(H,40,41)/b13-9+/t34-,36-/s2
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n/an/a 8.10n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50268600
PNG
(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)
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n/an/a 8.30n/an/an/an/an/an/a



China Pharmaceutical University

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)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50268579
PNG
(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)
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n/an/a 8.40n/an/an/an/an/an/a



China Pharmaceutical University

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)

More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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n/an/a 8.5n/an/an/an/an/an/a



University Hospital Heidelberg

Curated by ChEMBL


Assay Description
Inhibition of MRP1 expressed in MDCK2 cells assessed as cell growth inhibition by calcein and pheophorbide A efflux assays


Antimicrob Agents Chemother 55: 1282-4 (2011)


Article DOI: 10.1128/AAC.01527-10
BindingDB Entry DOI: 10.7270/Q27S7P2J
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091271
PNG
(CHEMBL3582148)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)\C=C\c3ccc(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C31H34O10/c1-33-20-15-23(35-3)21-17-28(40-29(32)11-9-18-8-10-22(34-2)25(12-18)36-4)30(41-24(21)16-20)19-13-26(37-5)31(39-7)27(14-19)38-6/h8-16,28,30H,17H2,1-7H3/b11-9+/t28-,30-/s2
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The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50268576
PNG
(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)
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n/an/a 8.70n/an/an/an/an/an/a



China Pharmaceutical University

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)

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 9.10n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 1000 nM...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
BindingDB Entry DOI: 10.7270/Q29G5PSQ
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091239
PNG
(CHEMBL3582180)
Show SMILES COc1cc(OC)c2C(=O)[C@H](OC(=O)c3ccc(F)c(NC(=O)c4ccc(OC)c(OC)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C36H34FNO12/c1-42-21-16-26(45-4)30-27(17-21)49-32(20-14-28(46-5)33(48-7)29(15-20)47-6)34(31(30)39)50-36(41)19-8-10-22(37)23(12-19)38-35(40)18-9-11-24(43-2)25(13-18)44-3/h8-17,32,34H,1-7H3,(H,38,40)/t32-,34+/s2
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n/an/a 9.40n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells assessed as reversible of paclitaxel resistance measured as IC50 for pa...


J Med Chem 58: 4529-49 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00085
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50140848
PNG
(4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-y...)
Show SMILES Cn1c2ccnc(N3CCOCC3)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c12
Show InChI InChI=1S/C26H29F2N7O/c1-32-21-4-6-29-25(35-12-14-36-15-13-35)22(21)23-24(32)26(31-17-30-23)34-10-8-33(9-11-34)7-5-18-2-3-19(27)20(28)16-18/h2-4,6,16-17H,5,7-15H2,1H3
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n/an/a 10n/an/an/an/an/an/a



Xenova Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay


J Med Chem 47: 1339-50 (2004)


Article DOI: 10.1021/jm0310129
BindingDB Entry DOI: 10.7270/Q21Z43T3
More data for this
Ligand-Target Pair
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