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Compile Data Set for Download or QSAR

Found 94 hits Enz. Inhib. hit(s) with all data for entry = 50046015   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
ATP-dependent translocase ABCB1


(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=1S/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+/m0/s1
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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
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
ATP-dependent translocase ABCB1


(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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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+/m0/s1
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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
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
ATP-dependent translocase ABCB1


(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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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+/m1/s1
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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
ATP-dependent translocase ABCB1


(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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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+/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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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+/m0/s1
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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
ATP-dependent translocase ABCB1


(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=1S/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+/m0/s1
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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
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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-/m1/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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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+/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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+/m0/s1
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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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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=1S/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-/m1/s1
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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
BindingDB Entry DOI: 10.7270/Q2N29ZP5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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 |r|
Show InChI InChI=1S/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-/m1/s1
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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...

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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
PDB

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



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...

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
ATP-dependent translocase ABCB1


(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 |r|
Show InChI InChI=1S/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-/m1/s1
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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...

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
ATP-dependent translocase ABCB1


(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 |r|
Show InChI InChI=1S/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+/m1/s1
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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...

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
ATP-dependent translocase ABCB1


(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 |r|
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...

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
ATP-dependent translocase ABCB1


(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 |r|
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...

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
ATP-dependent translocase ABCB1


(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 |r|
Show InChI InChI=1S/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+/m1/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...

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
ATP-dependent translocase ABCB1


(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 |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-/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...

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
ATP-dependent translocase ABCB1


(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 |r|
Show InChI InChI=1S/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-/m1/s1
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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...

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
ATP-dependent translocase ABCB1


(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 |r|
Show InChI InChI=1S/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+/m1/s1
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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...

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
ATP-dependent translocase ABCB1


(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 |r|
Show InChI InChI=1S/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+/m1/s1
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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...

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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM81939
PNG
(CAS_52-53-9 | NSC_62969 | VERAPAMIL)
Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
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n/an/a 38n/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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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=1S/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+/m0/s1
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n/an/a 38n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...

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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50091266
PNG
(CHEMBL3582150)
Show SMILES COc1ccc(CCC(=O)O[C@@H]2Cc3c(OC)cc(OC)cc3O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 |r|
Show InChI InChI=1S/C30H34O9/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/h7-8,10-11,13-16,27,29H,9,12,17H2,1-6H3/t27-,29-/m1/s1
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n/an/a 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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50091243
PNG
(CHEMBL3582177)
Show SMILES COc1ccc(\C=C\C(=O)O[C@@H]2[C@H](Oc3cc(OC)cc(OC)c3C2=O)c2cc(OC)c(OC)c(OC)c2)cc1 |r|
Show InChI InChI=1S/C30H30O10/c1-33-19-10-7-17(8-11-19)9-12-25(31)40-30-27(32)26-21(35-3)15-20(34-2)16-22(26)39-28(30)18-13-23(36-4)29(38-6)24(14-18)37-5/h7-16,28,30H,1-6H3/b12-9+/t28-,30+/m1/s1
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n/an/a 41n/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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50091091
PNG
(CHEMBL3582175)
Show SMILES COc1cc(OC)c2C(=O)[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=1S/C30H32O12/c1-33-17-13-18(34-2)24-19(14-17)41-26(15-9-20(35-3)27(39-7)21(10-15)36-4)29(25(24)31)42-30(32)16-11-22(37-5)28(40-8)23(12-16)38-6/h9-14,26,29H,1-8H3/t26-,29+/m1/s1
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n/an/a 44n/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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50091140
PNG
(CHEMBL3582136)
Show SMILES COc1cccc(c1)C(=O)O[C@@H]1Cc2c(OC)cc(OC)cc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C28H30O9/c1-30-18-9-7-8-16(10-18)28(29)37-25-15-20-21(32-3)13-19(31-2)14-22(20)36-26(25)17-11-23(33-4)27(35-6)24(12-17)34-5/h7-14,25-26H,15H2,1-6H3/t25-,26-/m1/s1
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n/an/a 45n/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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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=1S/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+/m0/s1
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n/an/a 45n/an/an/an/an/an/a



The Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Modulation of BCRP (unknown origin) transfected in human HEK293/R2 cells assessed as potentiation of topotecan-induced cytotoxicity measured as topot...

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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50091093
PNG
(CHEMBL3582173)
Show SMILES COc1ccc(cc1)C(=O)O[C@@H]1[C@H](Oc2cc(OC)cc(OC)c2C1=O)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C28H28O10/c1-31-17-9-7-15(8-10-17)28(30)38-27-24(29)23-19(33-3)13-18(32-2)14-20(23)37-25(27)16-11-21(34-4)26(36-6)22(12-16)35-5/h7-14,25,27H,1-6H3/t25-,27+/m1/s1
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n/an/a 48n/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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50091086
PNG
(CHEMBL3582163)
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=1S/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+/m0/s1
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n/an/a 49n/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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50091235
PNG
(CHEMBL3582141)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3ccc(F)cc3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C22H37NO2/c1-15(24)23-13-5-6-19-17-8-7-16-14-20(2,25)11-12-21(16,3)18(17)9-10-22(19,23)4/h16-19,25H,5-14H2,1-4H3/t16-,17?,18?,19?,20+,21-,22-/m0/s1
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n/an/a 53n/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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50091084
PNG
(CHEMBL3582161)
Show SMILES COc1ccc(cc1)C(=O)O[C@H]1Cc2c(OC)cc(OC)cc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C28H30O9/c1-30-18-9-7-16(8-10-18)28(29)37-25-15-20-21(32-3)13-19(31-2)14-22(20)36-26(25)17-11-23(33-4)27(35-6)24(12-17)34-5/h7-14,25-26H,15H2,1-6H3/t25-,26+/m0/s1
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n/an/a 67n/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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50091234
PNG
(CHEMBL3582140)
Show SMILES COc1cc(OC)c2C[C@@H](OC(=O)c3cccc(F)c3)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15?,16?,17?,18-,20+,21+/m1/s1
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n/an/a 97n/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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50091092
PNG
(CHEMBL3582172)
Show SMILES COc1cc(OC)c2C(=O)[C@H](OC(C)=O)[C@H](Oc2c1)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C22H24O9/c1-11(23)30-22-19(24)18-14(26-3)9-13(25-2)10-15(18)31-20(22)12-7-16(27-4)21(29-6)17(8-12)28-5/h7-10,20,22H,1-6H3/t20-,22+/m1/s1
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n/an/a 107n/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
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