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Compile Data Set for Download or QSAR

Found 1658 hits Enz. Inhib. hit(s) with Target = 'P-glycoprotein 1 (Pgp/MDR1)'   
Target
(Institution)
LigandTarget
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
P-glycoprotein 1 (Pgp/MDR1)


(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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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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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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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=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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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)

More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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=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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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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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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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
P-glycoprotein 1 (Pgp/MDR1)


(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


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50091270
PNG
(CHEMBL3582147)
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
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 22n/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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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
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 24n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells


Drug Metab Dispos 28: 655-60 (2000)

More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50109314
PNG
(CHEMBL3601683)
Show SMILES COc1ccc(cc1OC)C1=C(C(=O)N(C(=O)c2cc(Br)c(OCc3ccccc3)cc2OC)C1=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C35H30BrNO9/c1-41-25-13-11-21(15-29(25)44-4)31-32(22-12-14-26(42-2)30(16-22)45-5)35(40)37(34(31)39)33(38)23-17-24(36)28(18-27(23)43-3)46-19-20-9-7-6-8-10-20/h6-18H,19H2,1-5H3
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n/an/a 25n/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 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50091269
PNG
(CHEMBL3582146)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)Cc3cc(OC)c(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C31H36O11/c1-33-19-14-21(34-2)20-16-27(41-28(32)11-17-9-23(35-3)30(39-7)24(10-17)36-4)29(42-22(20)15-19)18-12-25(37-5)31(40-8)26(13-18)38-6/h9-10,12-15,27,29H,11,16H2,1-8H3/t27-,29-/s2
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n/an/a 25n/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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50109274
PNG
(CHEMBL3601689)
Show SMILES COc1ccc(cc1OC)C1=C(C(=O)N(C(=O)N2CCN(CC(=O)c3ccc(OCc4ccccc4)c(OC)c3)CC2)C1=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C41H41N3O10/c1-49-31-14-12-28(22-34(31)51-3)37-38(29-13-15-32(50-2)35(23-29)52-4)40(47)44(39(37)46)41(48)43-19-17-42(18-20-43)24-30(45)27-11-16-33(36(21-27)53-5)54-25-26-9-7-6-8-10-26/h6-16,21-23H,17-20,24-25H2,1-5H3
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n/an/a 26n/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 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50091236
PNG
(CHEMBL3582178)
Show SMILES COc1cc(OC)c2C(=O)[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/C31H32O11/c1-34-19-15-22(37-4)27-23(16-19)41-29(18-13-24(38-5)30(40-7)25(14-18)39-6)31(28(27)33)42-26(32)11-9-17-8-10-20(35-2)21(12-17)36-3/h8-16,29,31H,1-7H3/b11-9+/t29-,31+/s2
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n/an/a 26n/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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50091233
PNG
(CHEMBL3582183)
Show SMILES COc1cc(OC)c2C(=O)[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=1S/C21H35NO2/c1-14(23)22-12-4-5-19-17-7-6-15-13-16(24)8-10-20(15,2)18(17)9-11-21(19,22)3/h15-19,24H,4-13H2,1-3H3/t15-,16-,17?,18?,19?,20+,21+/m1/s1
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n/an/a 28n/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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50435115
PNG
(CHEMBL2391704)
Show SMILES CCOc1ccc(cc1)N(C)c1nc(N)nc2[nH]c3ccccc3c12
Show InChI InChI=1S/C19H19N5O/c1-3-25-13-10-8-12(9-11-13)24(2)18-16-14-6-4-5-7-15(14)21-17(16)22-19(20)23-18/h4-11H,3H2,1-2H3,(H3,20,21,22,23)
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n/an/a 29n/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


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50127138
PNG
(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O
Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



F. Hoffmann-LaRoche Ltd.

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50091242
PNG
(CHEMBL3582176)
Show SMILES COc1cc(OC)c2C(=O)[C@H](OC(=O)c3cc(OCC=C)c(OCC=C)c(OCC=C)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C36H38O12/c1-9-12-44-28-17-22(18-29(45-13-10-2)34(28)46-14-11-3)36(38)48-35-31(37)30-24(40-5)19-23(39-4)20-25(30)47-32(35)21-15-26(41-6)33(43-8)27(16-21)42-7/h9-11,15-20,32,35H,1-3,12-14H2,4-8H3/t32-,35+/s2
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n/an/a 32n/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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50091229
PNG
(CHEMBL3582145)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)Cc3ccc(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C21H35NO2/c1-14(23)22-12-4-5-19-17-7-6-15-13-16(24)8-10-20(15,2)18(17)9-11-21(19,22)3/h15-19,24H,4-13H2,1-3H3/t15-,16+,17?,18?,19?,20-,21-/m0/s1
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n/an/a 32n/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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50435114
PNG
(CHEMBL2391709)
Show SMILES COc1ccc(cc1)N(C)c1nc(N)nc2[nH]c3ccccc3c12
Show InChI InChI=1S/C18H17N5O/c1-23(11-7-9-12(24-2)10-8-11)17-15-13-5-3-4-6-14(13)20-16(15)21-18(19)22-17/h3-10H,1-2H3,(H3,19,20,21,22)
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n/an/a 34n/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


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50091228
PNG
(CHEMBL3582144)
Show SMILES COc1ccc(CC(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1
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-/m0/s1
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n/an/a 34n/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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50091214
PNG
(CHEMBL3582142)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3ccc(F)c(c3)N(C)C)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C29H32FNO8/c1-31(2)21-10-16(8-9-20(21)30)29(32)39-26-15-19-22(34-4)13-18(33-3)14-23(19)38-27(26)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 36n/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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50091094
PNG
(CHEMBL3582174)
Show SMILES COc1cc(OC)c2C(=O)[C@H](OC(=O)c3ccc(OC)c(OC)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1/C29H30O11/c1-32-17-13-20(35-4)24-21(14-17)39-26(16-11-22(36-5)27(38-7)23(12-16)37-6)28(25(24)30)40-29(31)15-8-9-18(33-2)19(10-15)34-3/h8-14,26,28H,1-7H3/t26-,28+/s2
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n/an/a 37n/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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(Homo sapiens (Human))
BDBM50091241
PNG
(CHEMBL3582181)
Show SMILES COc1cc(OC)c2C(=O)[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/C37H36FNO13/c1-43-21-16-24(44-2)30-25(17-21)51-32(19-12-26(45-3)33(49-7)27(13-19)46-4)35(31(30)40)52-37(42)18-9-10-22(38)23(11-18)39-36(41)20-14-28(47-5)34(50-8)29(15-20)48-6/h9-17,32,35H,1-8H3,(H,39,41)/t32-,35+/s2
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n/an/a 37n/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...


Citation and Details
More data for this
Ligand-Target Pair
P-glycoprotein 1 (Pgp/MDR1)


(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 38n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Pgp by daunorubicin accumulation assay


Citation and Details
More data for this
Ligand-Target Pair
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