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Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50047202   
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
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153727
PNG
(CHEMBL3774695)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)c2cccnc2)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C39H41NO10/c1-24(41)46-28-20-21-37(4,45)39-32(48-35(44)27-17-12-22-40-23-27)30(36(2,3)50-39)31(47-29(42)19-18-25-13-8-6-9-14-25)33(38(28,39)5)49-34(43)26-15-10-7-11-16-26/h6-19,22-23,28,30-33,45H,20-21H2,1-5H3/b19-18+/t28-,30+,31-,32+,33-,37-,38-,39-/m0/s1
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130n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153737
PNG
(CHEMBL3774786)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CCC(=O)N(C2CCCCC2)C(=O)NC2CCCCC2)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C50H64N2O12/c1-32(53)60-37-30-31-48(4,59)50-43(62-40(56)29-27-38(54)52(36-24-16-9-17-25-36)46(58)51-35-22-14-8-15-23-35)41(47(2,3)64-50)42(61-39(55)28-26-33-18-10-6-11-19-33)44(49(37,50)5)63-45(57)34-20-12-7-13-21-34/h6-7,10-13,18-21,26,28,35-37,41-44,59H,8-9,14-17,22-25,27,29-31H2,1-5H3,(H,51,58)/b28-26+/t37-,41+,42-,43+,44-,48-,49-,50-/m0/s1
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190n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153735
PNG
(CHEMBL3774970)
Show SMILES COC(=O)CCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C38H44O12/c1-23(39)46-26-21-22-36(4,44)38-32(48-29(42)20-19-27(40)45-6)30(35(2,3)50-38)31(47-28(41)18-17-24-13-9-7-10-14-24)33(37(26,38)5)49-34(43)25-15-11-8-12-16-25/h7-18,26,30-33,44H,19-22H2,1-6H3/b18-17+/t26-,30+,31-,32+,33-,36-,37-,38-/m0/s1
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230n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153725
PNG
(CHEMBL3775153)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)C2CC2)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C37H42O10/c1-22(38)43-26-20-21-35(4,42)37-30(45-33(41)25-17-18-25)28(34(2,3)47-37)29(44-27(39)19-16-23-12-8-6-9-13-23)31(36(26,37)5)46-32(40)24-14-10-7-11-15-24/h6-16,19,25-26,28-31,42H,17-18,20-21H2,1-5H3/b19-16+/t26-,28+,29-,30+,31-,35-,36-,37-/m0/s1
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240n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153733
PNG
(CHEMBL3775128)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)\C=C/c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C40H42O10/c1-25(41)46-29-23-24-38(4,45)40-33(48-35(43)27-17-11-7-12-18-27)31(37(2,3)50-40)32(47-30(42)22-21-26-15-9-6-10-16-26)34(39(29,40)5)49-36(44)28-19-13-8-14-20-28/h6-22,29,31-34,45H,23-24H2,1-5H3/b22-21-/t29-,31+,32-,33+,34-,38-,39-,40-/m0/s1
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250n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153736
PNG
(CHEMBL3775201)
Show SMILES CCOC(=O)CCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C39H46O12/c1-7-46-28(41)20-21-30(43)49-33-31-32(48-29(42)19-18-25-14-10-8-11-15-25)34(50-35(44)26-16-12-9-13-17-26)38(6)27(47-24(2)40)22-23-37(5,45)39(33,38)51-36(31,3)4/h8-19,27,31-34,45H,7,20-23H2,1-6H3/b19-18+/t27-,31+,32-,33+,34-,37-,38-,39-/m0/s1
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260n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153718
PNG
(CHEMBL450532)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C33H38O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-17,23,25-28,36,38H,18-19H2,1-5H3/b17-16+/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1
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280n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153719
PNG
(CHEMBL499498)
Show SMILES CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17+/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1
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290n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50154916
PNG
(CHEMBL3775786)
Show SMILES CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(OC(=O)CN4CCOCC4)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C41H49NO12/c1-26(43)49-30-19-20-39(5,53-32(46)25-42-21-23-48-24-22-42)41-35(50-27(2)44)33(38(3,4)54-41)34(51-31(45)18-17-28-13-9-7-10-14-28)36(40(30,41)6)52-37(47)29-15-11-8-12-16-29/h7-18,30,33-36H,19-25H2,1-6H3/b18-17+/t30-,33+,34-,35+,36-,39-,40-,41-/m0/s1
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310n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153721
PNG
(CHEMBL3775788)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CBr)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C35H39BrO10/c1-21(37)42-24-18-19-33(4,41)35-29(44-26(39)20-36)27(32(2,3)46-35)28(43-25(38)17-16-22-12-8-6-9-13-22)30(34(24,35)5)45-31(40)23-14-10-7-11-15-23/h6-17,24,27-30,41H,18-20H2,1-5H3/b17-16+/t24-,27+,28-,29+,30-,33-,34-,35-/m0/s1
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310n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153723
PNG
(CHEMBL3775488)
Show SMILES CCCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C37H44O10/c1-7-14-27(39)45-31-29-30(44-28(40)20-19-24-15-10-8-11-16-24)32(46-33(41)25-17-12-9-13-18-25)36(6)26(43-23(2)38)21-22-35(5,42)37(31,36)47-34(29,3)4/h8-13,15-20,26,29-32,42H,7,14,21-22H2,1-6H3/b20-19+/t26-,29+,30-,31+,32-,35-,36-,37-/m0/s1
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320n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50154912
PNG
(CHEMBL3774875)
Show SMILES C[C@@H]1CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)CCc3ccccc3)[C@@H]3[C@@H](O)[C@]12OC3(C)C
Show InChI InChI=1S/C33H40O8/c1-20-16-18-24(38-21(2)34)32(5)29(40-30(37)23-14-10-7-11-15-23)27(26-28(36)33(20,32)41-31(26,3)4)39-25(35)19-17-22-12-8-6-9-13-22/h6-15,20,24,26-29,36H,16-19H2,1-5H3/t20-,24+,26-,27+,28-,29+,32+,33-/m1/s1
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400n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153724
PNG
(CHEMBL3774484)
Show SMILES CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C38H46O10/c1-8-23(2)33(41)46-31-29-30(45-28(40)20-19-25-15-11-9-12-16-25)32(47-34(42)26-17-13-10-14-18-26)37(7)27(44-24(3)39)21-22-36(6,43)38(31,37)48-35(29,4)5/h9-20,23,27,29-32,43H,8,21-22H2,1-7H3/b20-19+/t23?,27-,29+,30-,31+,32-,36-,37-,38-/m0/s1
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410n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153734
PNG
(CHEMBL3775696)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)c2cnccn2)[C@H](OC(=O)\C=C/c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C38H40N2O10/c1-23(41)46-27-18-19-36(4,45)38-31(48-34(44)26-22-39-20-21-40-26)29(35(2,3)50-38)30(47-28(42)17-16-24-12-8-6-9-13-24)32(37(27,38)5)49-33(43)25-14-10-7-11-15-25/h6-17,20-22,27,29-32,45H,18-19H2,1-5H3/b17-16-/t27-,29+,30-,31+,32-,36-,37-,38-/m0/s1
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420n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153738
PNG
(CHEMBL3775556)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CCC(=O)OC2CCCCC2O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C43H52O13/c1-26(44)51-31-24-25-41(4,50)43-37(54-34(48)23-22-32(46)52-30-19-13-12-18-29(30)45)35(40(2,3)56-43)36(53-33(47)21-20-27-14-8-6-9-15-27)38(42(31,43)5)55-39(49)28-16-10-7-11-17-28/h6-11,14-17,20-21,29-31,35-38,45,50H,12-13,18-19,22-25H2,1-5H3/b21-20+/t29?,30?,31-,35+,36-,37+,38-,41-,42-,43-/m0/s1
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460n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50154913
PNG
(CHEMBL3775570)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2O)[C@H](OC(=O)CCc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C33H40O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-15,23,25-28,36,38H,16-19H2,1-5H3/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1
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470n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153731
PNG
(CHEMBL3775149)
Show SMILES CC(=O)O[C@H]1CC[C@]2(C)O[C@@H]3[C@H]4[C@H](OC(=O)\C=C\c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@]1(C)[C@@]23OC4(C)C
Show InChI InChI=1S/C33H36O8/c1-20(34)37-23-18-19-31(4)33-27(40-31)25(30(2,3)41-33)26(38-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)39-29(36)22-14-10-7-11-15-22/h6-17,23,25-28H,18-19H2,1-5H3/b17-16+/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1
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500n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50154911
PNG
(CHEMBL3775215)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CCC(=O)OCCO)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C39H46O13/c1-24(41)48-27-20-21-37(4,46)39-33(50-30(44)19-18-28(42)47-23-22-40)31(36(2,3)52-39)32(49-29(43)17-16-25-12-8-6-9-13-25)34(38(27,39)5)51-35(45)26-14-10-7-11-15-26/h6-17,27,31-34,40,46H,18-23H2,1-5H3/b17-16+/t27-,31+,32-,33+,34-,37-,38-,39-/m0/s1
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500n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153726
PNG
(CHEMBL3774590)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)c2ccccc2)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C40H42O10/c1-25(41)46-29-23-24-38(4,45)40-33(48-35(43)27-17-11-7-12-18-27)31(37(2,3)50-40)32(47-30(42)22-21-26-15-9-6-10-16-26)34(39(29,40)5)49-36(44)28-19-13-8-14-20-28/h6-22,29,31-34,45H,23-24H2,1-5H3/b22-21+/t29-,31+,32-,33+,34-,38-,39-,40-/m0/s1
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500n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153732
PNG
(CHEMBL3775564)
Show SMILES CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(OC(C)=O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C37H42O11/c1-22(38)43-27-20-21-35(6,47-24(3)40)37-31(44-23(2)39)29(34(4,5)48-37)30(45-28(41)19-18-25-14-10-8-11-15-25)32(36(27,37)7)46-33(42)26-16-12-9-13-17-26/h8-19,27,29-32H,20-21H2,1-7H3/b19-18+/t27-,29+,30-,31+,32-,35-,36-,37-/m0/s1
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520n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153722
PNG
(CHEMBL3774613)
Show SMILES CCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C36H42O10/c1-7-26(38)44-30-28-29(43-27(39)19-18-23-14-10-8-11-15-23)31(45-32(40)24-16-12-9-13-17-24)35(6)25(42-22(2)37)20-21-34(5,41)36(30,35)46-33(28,3)4/h8-19,25,28-31,41H,7,20-21H2,1-6H3/b19-18+/t25-,28+,29-,30+,31-,34-,35-,36-/m0/s1
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540n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153730
PNG
(CHEMBL3775566)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OS(C)(=O)=O)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C34H40O11S/c1-21(35)41-24-19-20-32(4,38)34-28(44-46(6,39)40)26(31(2,3)45-34)27(42-25(36)18-17-22-13-9-7-10-14-22)29(33(24,34)5)43-30(37)23-15-11-8-12-16-23/h7-18,24,26-29,38H,19-20H2,1-6H3/b18-17+/t24-,26+,27-,28+,29-,32-,33-,34-/m0/s1
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600n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50088575
PNG
(CHEMBL3577217)
Show SMILES CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C/c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17-/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1
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610n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153739
PNG
(CHEMBL3775573)
Show SMILES COC(=O)CCCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C39H46O12/c1-24(40)47-27-22-23-37(4,45)39-33(49-29(42)19-13-18-28(41)46-6)31(36(2,3)51-39)32(48-30(43)21-20-25-14-9-7-10-15-25)34(38(27,39)5)50-35(44)26-16-11-8-12-17-26/h7-12,14-17,20-21,27,31-34,45H,13,18-19,22-23H2,1-6H3/b21-20+/t27-,31+,32-,33+,34-,37-,38-,39-/m0/s1
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610n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50154915
PNG
(CHEMBL3775674)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)\C=C\c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)C3=O
Show InChI InChI=1S/C33H36O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-17,23,25-26,28,38H,18-19H2,1-5H3/b17-16+/t23-,25+,26-,28-,31-,32-,33-/m0/s1
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630n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153885
PNG
(CHEMBL3775652)
Show SMILES CC(C)CNCC(=O)O[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)\C=C\c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C
Show InChI InChI=1S/C41H51NO11/c1-25(2)23-42-24-32(46)52-39(7)22-21-30(48-26(3)43)40(8)36(51-37(47)29-17-13-10-14-18-29)34(50-31(45)20-19-28-15-11-9-12-16-28)33-35(49-27(4)44)41(39,40)53-38(33,5)6/h9-20,25,30,33-36,42H,21-24H2,1-8H3/b20-19+/t30-,33+,34-,35+,36-,39-,40-,41-/m0/s1
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630n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153729
PNG
(CHEMBL3774407)
Show SMILES CN(C)C(=O)O[C@@H]1[C@H]2[C@H](OC(=O)\C=C\c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C36H43NO10/c1-22(38)43-25-20-21-34(4,42)36-29(46-32(41)37(6)7)27(33(2,3)47-36)28(44-26(39)19-18-23-14-10-8-11-15-23)30(35(25,36)5)45-31(40)24-16-12-9-13-17-24/h8-19,25,27-30,42H,20-21H2,1-7H3/b19-18+/t25-,27+,28-,29+,30-,34-,35-,36-/m0/s1
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1.21E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50154914
PNG
(CHEMBL3775641)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(Cl)[C@@]23OC(C)(C)[C@@H]([C@H]2Cl)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C33H36Cl2O7/c1-20(36)39-23-18-19-31(4,35)33-27(34)25(30(2,3)42-33)26(40-24(37)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(38)22-14-10-7-11-15-22/h6-17,23,25-28H,18-19H2,1-5H3/b17-16+/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1
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1.34E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153720
PNG
(CHEMBL3774634)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)CCl)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C35H39ClO10/c1-21(37)42-24-18-19-33(4,41)35-29(44-26(39)20-36)27(32(2,3)46-35)28(43-25(38)17-16-22-12-8-6-9-13-22)30(34(24,35)5)45-31(40)23-14-10-7-11-15-23/h6-17,24,27-30,41H,18-20H2,1-5H3/b17-16+/t24-,27+,28-,29+,30-,33-,34-,35-/m0/s1
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1.52E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50153728
PNG
(CHEMBL3775926)
Show SMILES CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H]([C@H]2OC(=O)c2cnccn2)[C@H](OC(=O)\C=C\c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
Show InChI InChI=1S/C38H40N2O10/c1-23(41)46-27-18-19-36(4,45)38-31(48-34(44)26-22-39-20-21-40-26)29(35(2,3)50-38)30(47-28(42)17-16-24-12-8-6-9-13-24)32(37(27,38)5)49-33(43)25-14-10-7-11-15-25/h6-17,20-22,27,29-32,45H,18-19H2,1-5H3/b17-16+/t27-,29+,30-,31+,32-,36-,37-,38-/m0/s1
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1.74E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-Org£nica"Antonio Gonz£lez"

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry


J Med Chem 59: 1880-90 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01429
BindingDB Entry DOI: 10.7270/Q2CN75R5
More data for this
Ligand-Target Pair