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Compile Data Set for Download or QSAR

Found 1139 hits of ic50 for UniProtKB: P08183   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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
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
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n/an/a 1.30n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | HERNANDEZINE | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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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
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 |r|
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
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 |r|
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
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
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n/an/a 3.10n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

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
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 |r|
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 3.30n/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
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 |t:11|
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)

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 |r|
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
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
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n/an/a 4n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

Curated by ChEMBL




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


Article DOI: 10.1016/j.ejmech.2017.02.022
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
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n/an/a 4.10n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

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
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 |r|
Show InChI InChI=1S/C24H25ClN3O2S/c1-28(2,17-18-8-11-20(12-9-18)27(29)30)15-5-14-26-21-6-3-4-7-23(21)31-24-13-10-19(25)16-22(24)26/h3-4,6-13,16H,5,14-15,17H2,1-2H3/q+1
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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
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 |r|
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
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
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n/an/a 5n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

Curated by ChEMBL




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


Article DOI: 10.1016/j.ejmech.2017.02.022
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 |r|
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
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 |t:11|
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)

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 |r|
Show InChI InChI=1S/C21H21N5O6/c1-10(8-13-9-32-19-16(13)17(22)25-21(23)26-19)11-2-4-12(5-3-11)18(29)24-14(20(30)31)6-7-15(27)28/h2-5,8-9,14H,6-7H2,1H3,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/b10-8-/t14-/m0/s1
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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
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
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
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n/an/a 8n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

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
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 |r|
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
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 |r|
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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n/an/a 8.70n/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
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
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 |r|
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
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50238980
PNG
(CHEMBL4102080)
Show SMILES CN1CCN(CCCCn2c3ccccc3c(=O)c3cc(C)cc(C)c23)CC1
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n/an/a 10n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

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


(Homo sapiens (Human))
BDBM50109344
PNG
(CHEMBL3601682)
Show SMILES COc1ccc(cc1OC)C1=C(C(=O)N(C(=O)c2cc(Br)c(OC)cc2OC)C1=O)c1ccc(OC)c(OC)c1 |t:11|
Show InChI InChI=1S/C29H26BrNO9/c1-35-19-9-7-15(11-23(19)39-5)25-26(16-8-10-20(36-2)24(12-16)40-6)29(34)31(28(25)33)27(32)17-13-18(30)22(38-4)14-21(17)37-3/h7-14H,1-6H3
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n/an/a 11n/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)

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


(Homo sapiens (Human))
BDBM50238969
PNG
(CHEMBL4096764)
Show SMILES Cc1cc(C)c2n(CCCN(CCO)CCO)c3ccccc3c(=O)c2c1
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n/an/a 11n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

Curated by ChEMBL




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


Article DOI: 10.1016/j.ejmech.2017.02.022
More data for this
Ligand-Target Pair
P-glycoprotein 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 12n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay


Bioorg Med Chem 21: 891-902 (2013)


Article DOI: 10.1016/j.bmc.2012.12.010
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091063
PNG
(CHEMBL3582165)
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 |r|
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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n/an/a 12n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091232
PNG
(CHEMBL3582139)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3cc(OCC=C)c(OCC=C)c(OCC=C)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C21H35NO3/c1-20-9-7-15(24)12-14(20)5-6-16-17(20)8-10-21(2)18(16)4-3-11-22(21)19(25)13-23/h14-18,23-24H,3-13H2,1-2H3/t14-,15+,16?,17?,18?,20-,21-/m0/s1
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n/an/a 12n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091213
PNG
(CHEMBL3582166)
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 |r|
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 12n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091085
PNG
(CHEMBL3582162)
Show SMILES COc1cc(OC)c2C[C@H](OC(=O)c3ccc(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1/C29H32O10/c1-31-18-13-21(33-3)19-15-26(39-29(30)16-8-9-20(32-2)23(10-16)34-4)27(38-22(19)14-18)17-11-24(35-5)28(37-7)25(12-17)36-6/h8-14,26-27H,15H2,1-7H3/t26-,27+/s2
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n/an/a 12n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091090
PNG
(CHEMBL3582159)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3ccc(F)c(NC(=O)c4ccc(F)c(NC(=O)c5cc(OC)c(OC)c(OC)c5)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1/C44H42F2N2O13/c1-52-26-19-32(53-2)27-21-38(39(60-33(27)20-26)24-15-34(54-3)40(58-7)35(16-24)55-4)61-44(51)23-10-12-29(46)31(14-23)47-42(49)22-9-11-28(45)30(13-22)48-43(50)25-17-36(56-5)41(59-8)37(18-25)57-6/h9-20,38-39H,21H2,1-8H3,(H,47,49)(H,48,50)/t38-,39-/s2
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n/an/a 13n/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
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50238968
PNG
(CHEMBL4078738)
Show SMILES CCN(CC)CCCn1c2ccccc2c(=O)c2cc(C)cc(C)c12
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n/an/a 14n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

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


(Homo sapiens (Human))
BDBM50109279
PNG
(CHEMBL3601684)
Show SMILES COc1ccc(cc1OC)C1=C(C(=O)N(C(=O)c2ccc(OCc3ccccc3)c(c2)[N+]([O-])=O)C1=O)c1ccc(OC)c(OC)c1 |t:11|
Show InChI InChI=1S/C34H28N2O10/c1-42-26-14-10-21(17-28(26)44-3)30-31(22-11-15-27(43-2)29(18-22)45-4)34(39)35(33(30)38)32(37)23-12-13-25(24(16-23)36(40)41)46-19-20-8-6-5-7-9-20/h5-18H,19H2,1-4H3
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n/an/a 14n/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)

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


(Homo sapiens (Human))
BDBM50091231
PNG
(CHEMBL3582182)
Show SMILES COc1cc(OC)c2C(=O)[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 |r|
Show InChI InChI=1S/C22H37NO3/c1-20(26)10-11-21(2)15(13-20)6-7-16-17(21)8-9-22(3)18(16)5-4-12-23(22)19(25)14-24/h15-18,24,26H,4-14H2,1-3H3/t15-,16?,17?,18?,20+,21-,22-/m0/s1
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n/an/a 14n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091089
PNG
(CHEMBL3582158)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3ccc(F)c(NC(=O)c4ccc(F)c(NC(=O)c5ccc(OC)c(OC)c5)c4)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1/C43H40F2N2O12/c1-51-26-19-33(53-3)27-21-38(39(58-34(27)20-26)25-17-36(55-5)40(57-7)37(18-25)56-6)59-43(50)24-9-12-29(45)31(15-24)47-41(48)22-8-11-28(44)30(14-22)46-42(49)23-10-13-32(52-2)35(16-23)54-4/h8-20,38-39H,21H2,1-7H3,(H,46,49)(H,47,48)/t38-,39-/s2
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n/an/a 14n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091227
PNG
(CHEMBL3582143)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3ccc(F)c(NC(C)=O)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C21H32F3NO2/c1-19-9-7-14(26)12-13(19)5-6-15-16(19)8-10-20(2)17(15)4-3-11-25(20)18(27)21(22,23)24/h13-17,26H,3-12H2,1-2H3/t13-,14-,15?,16?,17?,19+,20+/m1/s1
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n/an/a 15n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091237
PNG
(CHEMBL3582179)
Show SMILES COc1cc(OC)c2C(=O)[C@H](OC(=O)\C=C\c3cc(OC)c(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1/C32H34O12/c1-35-19-15-20(36-2)27-21(16-19)43-29(18-13-24(39-5)31(42-8)25(14-18)40-6)32(28(27)34)44-26(33)10-9-17-11-22(37-3)30(41-7)23(12-17)38-4/h9-16,29,32H,1-8H3/b10-9+/t29-,32+/s2
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n/an/a 16n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091088
PNG
(CHEMBL3582157)
Show SMILES COc1ccc(cc1)C(=O)Nc1cc(ccc1F)C(=O)Nc1cc(ccc1F)C(=O)O[C@@H]1Cc2c(OC)cc(OC)cc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1/C42H38F2N2O11/c1-50-26-11-7-22(8-12-26)40(47)45-31-15-23(9-13-29(31)43)41(48)46-32-16-24(10-14-30(32)44)42(49)57-37-21-28-33(52-3)19-27(51-2)20-34(28)56-38(37)25-17-35(53-4)39(55-6)36(18-25)54-5/h7-20,37-38H,21H2,1-6H3,(H,45,47)(H,46,48)/t37-,38-/s2
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n/an/a 16n/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
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50238978
PNG
(CHEMBL4094253)
Show SMILES Cc1cc(C)c2n(CCCN3CCCCC3)c3ccccc3c(=O)c2c1
PDB

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n/an/a 17n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

Curated by ChEMBL


Assay Description
Inhibition of dog plasma renin activity


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


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


(Homo sapiens (Human))
BDBM50238977
PNG
(CHEMBL4073625)
Show SMILES CN1CCN(CCCn2c3ccccc3c(=O)c3cc(C)cc(C)c23)CC1
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n/an/a 17n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50091268
PNG
(CHEMBL3582152)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)CCc3cc(OC)c(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1/C32H38O11/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/h11-16,28,30H,9-10,17H2,1-8H3/t28-,30-/s2
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n/an/a 18n/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
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 19n/an/an/an/an/an/a



Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Inhibition of human ABCB1 expressed in NCI-ADR-RES cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 a...


J Nat Prod 79: 2135-42 (2016)


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


(Homo sapiens (Human))
BDBM50091062
PNG
(CHEMBL3582164)
Show SMILES COc1ccc(\C=C\C(=O)O[C@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 |r|
Show InChI InChI=1/C30H32O9/c1-32-20-10-7-18(8-11-20)9-12-28(31)38-27-17-22-23(34-3)15-21(33-2)16-24(22)39-29(27)19-13-25(35-4)30(37-6)26(14-19)36-5/h7-16,27,29H,17H2,1-6H3/b12-9+/t27-,29+/s2
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n/an/a 19n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50091267
PNG
(CHEMBL3582151)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)CCc3ccc(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1/C31H36O10/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/h8,10,12-16,28,30H,9,11,17H2,1-7H3/t28-,30-/s2
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n/an/a 19n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F |r|
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Nelfinavir transepithelial transport (basal to apical) (Nelfinavir: 0.02 uM) in Caco-2 cells


Drug Metab Dispos 28: 655-60 (2000)

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


(Homo sapiens (Human))
BDBM50091240
PNG
(CHEMBL3582137)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3ccc(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1/C29H32O10/c1-31-18-13-21(33-3)19-15-26(39-29(30)16-8-9-20(32-2)23(10-16)34-4)27(38-22(19)14-18)17-11-24(35-5)28(37-7)25(12-17)36-6/h8-14,26-27H,15H2,1-7H3/t26-,27-/s2
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n/an/a 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
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50238976
PNG
(CHEMBL4099509)
Show SMILES Cc1cc(C)c2n(CCCN3CCOCC3)c3ccccc3c(=O)c2c1
PDB

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n/an/a 20n/an/an/an/an/an/a



Department of Pharmaceutical Chemistry, SVKM's Dr. Bhanuben Nanavati College of Pharmacy, Mumbai 400 056, India; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, M.S. Ramaiah University

Curated by ChEMBL




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


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


(Homo sapiens (Human))
BDBM50091083
PNG
(CHEMBL1631996)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1/C30H34O11/c1-32-18-13-20(33-2)19-15-26(41-30(31)17-11-24(36-5)29(39-8)25(12-17)37-6)27(40-21(19)14-18)16-9-22(34-3)28(38-7)23(10-16)35-4/h9-14,26-27H,15H2,1-8H3/t26-,27-/s2
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n/an/a 21n/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
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50201796
PNG
(CHEBI:5677 | HERNANDEZINE | Hernandezine)
Show SMILES [H][C@]12Cc3ccc(Oc4cc(C[C@]5([H])N(C)CCc6c(OC)c(OC)c(OC)c(Oc7cc1c(CCN2C)cc7OC)c56)ccc4OC)cc3 |r|
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n/an/a 21n/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 200 n...


J Nat Prod 79: 2135-42 (2016)


Article DOI: 10.1021/acs.jnatprod.6b00597
More data for this
Ligand-Target Pair
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