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Compile Data Set for Download or QSAR

Found 80 hits with Last Name = 'jiménez' and Initial = 'ia'   
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))
BDBM50353597
PNG
(CHEMBL1829396)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)OC(=O)c1ccoc1 |r,THB:10:9:5.7.6:20.21|
Show InChI InChI=1S/C38H40O13/c1-22(39)46-21-37-29(49-34(43)26-16-17-45-20-26)18-27-30(50-33(42)25-14-10-7-11-15-25)38(37,51-35(27,3)4)36(5,44)19-28(31(37)47-23(2)40)48-32(41)24-12-8-6-9-13-24/h6-17,20,27-31,44H,18-19,21H2,1-5H3/t27-,28+,29+,30-,31+,36+,37-,38+/m1/s1
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340n/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 daunomycin efflux after 30 mins by flow cytometry


Eur J Med Chem 46: 4915-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.07.048
BindingDB Entry DOI: 10.7270/Q2N29XB8
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50353602
PNG
(CHEMBL1829522)
Show SMILES CC(=O)O[C@H]1[C@H](C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccoc4)[C@]12C)[C@H]3OC(=O)c1ccccc1)OC(=O)c1ccccc1 |r,TLB:29:28:26.16.17:11.12|
Show InChI InChI=1S/C36H38O11/c1-21(37)43-29-26(44-30(38)22-12-8-6-9-13-22)19-34(4,41)36-28(46-31(39)23-14-10-7-11-15-23)25(33(2,3)47-36)18-27(35(29,36)5)45-32(40)24-16-17-42-20-24/h6-17,20,25-29,41H,18-19H2,1-5H3/t25-,26+,27+,28-,29+,34+,35-,36+/m1/s1
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380n/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 daunomycin efflux after 30 mins by flow cytometry


Eur J Med Chem 46: 4915-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.07.048
BindingDB Entry DOI: 10.7270/Q2N29XB8
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50353600
PNG
(CHEMBL1829520)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1 |r,THB:10:9:5.7.6:20.21|
Show InChI InChI=1S/C35H40O12/c1-20(36)42-19-34-27(45-30(39)23-13-9-7-10-14-23)17-25-28(46-31(40)24-15-11-8-12-16-24)35(34,47-32(25,4)5)33(6,41)18-26(43-21(2)37)29(34)44-22(3)38/h7-16,25-29,41H,17-19H2,1-6H3/t25-,26+,27+,28-,29+,33+,34-,35+/m1/s1
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390n/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 daunomycin efflux after 30 mins by flow cytometry


Eur J Med Chem 46: 4915-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.07.048
BindingDB Entry DOI: 10.7270/Q2N29XB8
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50353599
PNG
(CHEMBL1829518)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1 |r,THB:10:9:5.7.6:20.21|
Show InChI InChI=1S/C33H38O11/c1-19(34)40-18-32-25(42-28(37)21-12-8-6-9-13-21)16-23-26(43-29(38)22-14-10-7-11-15-22)33(32,44-30(23,3)4)31(5,39)17-24(36)27(32)41-20(2)35/h6-15,23-27,36,39H,16-18H2,1-5H3/t23-,24+,25+,26-,27+,31+,32-,33+/m1/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 daunomycin efflux after 30 mins by flow cytometry


Eur J Med Chem 46: 4915-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.07.048
BindingDB Entry DOI: 10.7270/Q2N29XB8
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50353601
PNG
(CHEMBL1829521)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccoc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccoc1 |r,THB:10:9:5.7.6:19.20|
Show InChI InChI=1S/C31H36O14/c1-16(32)40-15-30-23(43-26(35)19-7-9-38-13-19)11-21-24(44-27(36)20-8-10-39-14-20)31(30,45-28(21,4)5)29(6,37)12-22(41-17(2)33)25(30)42-18(3)34/h7-10,13-14,21-25,37H,11-12,15H2,1-6H3/t21-,22+,23+,24-,25+,29+,30-,31+/m1/s1
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510n/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 daunomycin efflux after 30 mins by flow cytometry


Eur J Med Chem 46: 4915-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.07.048
BindingDB Entry DOI: 10.7270/Q2N29XB8
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221858
PNG
((1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-12-[(fura...)
Show SMILES CCCCCO[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1 |TLB:35:34:27.17.18:12.13|
Show InChI InChI=1S/C32H42O11/c1-7-8-9-14-39-23-18-30(5,36)32-25(42-28(35)22-13-11-16-38-22)20(29(3,4)43-32)17-24(31(32,6)26(23)40-19(2)33)41-27(34)21-12-10-15-37-21/h10-13,15-16,20,23-26,36H,7-9,14,17-18H2,1-6H3/t20-,23+,24+,25-,26+,30-,31-,32+/m1/s1
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570n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50353604
PNG
(CHEMBL1829527)
Show SMILES CC(=O)O[C@@H]1C[C@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)\C=C\c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccoc1)C(C)(C)O3 |r|
Show InChI InChI=1S/C31H36O9/c1-19(32)37-23-17-29(4,35)31-16-22(28(2,3)40-31)15-24(38-25(33)12-11-20-9-7-6-8-10-20)30(31,5)26(23)39-27(34)21-13-14-36-18-21/h6-14,18,22-24,26,35H,15-17H2,1-5H3/b12-11+/t22?,23-,24+,26+,29+,30-,31+/m1/s1
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570n/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 daunomycin efflux after 30 mins by flow cytometry


Eur J Med Chem 46: 4915-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.07.048
BindingDB Entry DOI: 10.7270/Q2N29XB8
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221830
PNG
(CHEMBL394980 | nicotinic acid (1S,2R,4S,5R,6R,7S,9...)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OCc4ccccc4)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(=O)c1cccnc1)[C@@H]2OC(C)=O)OCc1ccccc1 |THB:10:9:5.7.6:19.20|
Show InChI InChI=1S/C39H45NO10/c1-25(41)47-24-38-32(45-22-27-13-8-6-9-14-27)19-30-33(46-23-28-15-10-7-11-16-28)39(38,50-36(30,3)4)37(5,44)20-31(34(38)48-26(2)42)49-35(43)29-17-12-18-40-21-29/h6-18,21,30-34,44H,19-20,22-24H2,1-5H3/t30-,31+,32+,33-,34+,37-,38-,39+/m1/s1
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580n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50353598
PNG
(CHEMBL1829397)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccoc1 |r,THB:10:9:5.7.6:20.21|
Show InChI InChI=1S/C33H38O13/c1-18(34)41-17-32-25(44-29(38)22-12-13-40-16-22)14-23-26(45-28(37)21-10-8-7-9-11-21)33(32,46-30(23,4)5)31(6,39)15-24(42-19(2)35)27(32)43-20(3)36/h7-13,16,23-27,39H,14-15,17H2,1-6H3/t23-,24+,25+,26-,27+,31+,32-,33+/m1/s1
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590n/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 daunomycin efflux after 30 mins by flow cytometry


Eur J Med Chem 46: 4915-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.07.048
BindingDB Entry DOI: 10.7270/Q2N29XB8
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221873
PNG
((1S,2R,4S,5R,6R,7S,9R,12R)-5,12-bis(acetyloxy)-6-[...)
Show SMILES C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C)OC(=O)c1ccccc1 |r,THB:28:27:25.24.18:33.34|
Show InChI InChI=1S/C35H40O11/c1-20-17-27(44-31(39)24-13-9-7-10-14-24)30(43-23(4)38)34(19-41-21(2)36)28(45-32(40)25-15-11-8-12-16-25)18-26-29(42-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/m1/s1
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630n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50353603
PNG
(CHEMBL1829524)
Show SMILES C[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccoc2)[C@@]2(C)[C@H](C[C@@H]3C[C@]12OC3(C)C)OC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H36O10/c1-17-24(37-18(2)32)25(38-19(3)33)26(40-28(35)21-12-13-36-16-21)30(6)23(39-27(34)20-10-8-7-9-11-20)14-22-15-31(17,30)41-29(22,4)5/h7-13,16-17,22-26H,14-15H2,1-6H3/t17-,22?,23+,24-,25-,26+,30-,31+/m1/s1
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640n/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 daunomycin efflux after 30 mins by flow cytometry


Eur J Med Chem 46: 4915-23 (2011)


Article DOI: 10.1016/j.ejmech.2011.07.048
BindingDB Entry DOI: 10.7270/Q2N29XB8
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221866
PNG
((1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-4-(benzoy...)
Show SMILES CC(=O)O[C@H]1[C@H](C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1)OC(=O)c1ccccc1 |TLB:29:28:26.16.17:11.12|
Show InChI InChI=1S/C34H36O12/c1-19(35)42-27-24(43-28(36)20-11-7-6-8-12-20)18-32(4,39)34-26(45-30(38)23-14-10-16-41-23)21(31(2,3)46-34)17-25(33(27,34)5)44-29(37)22-13-9-15-40-22/h6-16,21,24-27,39H,17-18H2,1-5H3/t21-,24+,25+,26-,27+,32-,33-,34+/m1/s1
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700n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221823
PNG
(CHEMBL234334 | nicotinic acid (1S,2R,4S,5R,6R,7S,9...)
Show SMILES C[C@@H]1C[C@H](OC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]12OC3(C)C)OC(=O)c1ccccc1 |THB:28:27:18.25.24:38.39|
Show InChI InChI=1S/C39H41NO11/c1-23-19-30(48-36(45)28-17-12-18-40-21-28)33(47-25(3)42)38(22-46-24(2)41)31(49-34(43)26-13-8-6-9-14-26)20-29-32(39(23,38)51-37(29,4)5)50-35(44)27-15-10-7-11-16-27/h6-18,21,23,29-33H,19-20,22H2,1-5H3/t23-,29-,30+,31+,32-,33+,38-,39-/m1/s1
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710n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221872
PNG
((1R,2R,3S,4S,5R,6R,7R,8S,9S)-3,4-bis(acetyloxy)-7,...)
Show SMILES CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@](C)(O)[C@@]23C[C@@H]([C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)C(C)(C)O3
Show InChI InChI=1S/C40H42O12/c1-23(41)47-30-32(51-36(45)27-20-14-9-15-21-27)38(5)31(50-35(44)26-18-12-8-13-19-26)29(49-34(43)25-16-10-7-11-17-25)28-22-40(38,52-37(28,3)4)39(6,46)33(30)48-24(2)42/h7-21,28-33,46H,22H2,1-6H3/t28?,29-,30-,31-,32-,33-,38+,39+,40+/m0/s1
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730n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221831
PNG
(CHEMBL394284 | furan-2-carboxylic acid (1S,2R,4S,5...)
Show SMILES CCCCCCCCCCCC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(C)=O |THB:13:14:26.16.17:39.40|
Show InChI InChI=1S/C36H54O11/c1-8-9-10-11-12-13-14-15-16-19-29(39)46-30-25-21-28(45-32(40)26-18-17-20-42-26)35(7)31(44-24(3)38)27(43-23(2)37)22-34(6,41)36(30,35)47-33(25,4)5/h17-18,20,25,27-28,30-31,41H,8-16,19,21-22H2,1-7H3/t25-,27+,28+,30-,31+,34-,35-,36+/m1/s1
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800n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221825
PNG
((1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,12-bis(acetyloxy)-...)
Show SMILES CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(=O)c4ccccc4)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(C)=O
Show InChI InChI=1S/C40H42O12/c1-23(41)47-28-22-38(5,46)40-32(48-24(2)42)29(37(3,4)52-40)30(49-34(43)25-16-10-7-11-17-25)33(51-36(45)27-20-14-9-15-21-27)39(40,6)31(28)50-35(44)26-18-12-8-13-19-26/h7-21,28-33,46H,22H2,1-6H3/t28-,29+,30-,31-,32+,33-,38+,39-,40-/m0/s1
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910n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221856
PNG
(CHEMBL412860 | furan-2-carboxylic acid (1S,2R,4S,5...)
Show SMILES CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)C(C)(C)C |TLB:33:32:25.15.16:10.11|
Show InChI InChI=1S/C29H40O11/c1-15(30)36-19-14-27(8,34)29-21(39-24(33)25(3,4)5)17(26(6,7)40-29)13-20(28(29,9)22(19)37-16(2)31)38-23(32)18-11-10-12-35-18/h10-12,17,19-22,34H,13-14H2,1-9H3/t17-,19+,20+,21-,22+,27-,28-,29+/m1/s1
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960n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221857
PNG
(CHEMBL395650 | furan-2-carboxylic acid (1S,2R,4S,5...)
Show SMILES CCCCCO[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(=O)c1ccccc1 |THB:5:6:18.8.9:31.32|
Show InChI InChI=1S/C34H44O10/c1-7-8-12-17-40-27-23-19-26(43-30(37)24-16-13-18-39-24)33(6)28(41-21(2)35)25(42-29(36)22-14-10-9-11-15-22)20-32(5,38)34(27,33)44-31(23,3)4/h9-11,13-16,18,23,25-28,38H,7-8,12,17,19-20H2,1-6H3/t23-,25+,26+,27-,28+,32-,33-,34+/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221837
PNG
((1S,2R,4S,5R,6S,7S,9R,12R)-12-(acetyloxy)-6-[(acet...)
Show SMILES CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@H](C[C@@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)C(=O)[C@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1 |TLB:28:27:5.32.34:22.23|
Show InChI InChI=1S/C40H40O13/c1-23(41)48-22-39-31(51-35(45)26-17-11-7-12-18-26)28(50-34(44)25-15-9-6-10-16-25)21-38(5,47)40(39)32(49-24(2)42)29(37(3,4)53-40)30(43)33(39)52-36(46)27-19-13-8-14-20-27/h6-20,28-29,31-33,47H,21-22H2,1-5H3/t28-,29+,31-,32+,33+,38+,39-,40-/m0/s1
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1.03E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221864
PNG
(CHEMBL438677 | furan-2-carboxylic acid (1S,2R,4S,5...)
Show SMILES CC(=O)O[C@H]1[C@H](C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)C(C)(C)C)OC(=O)c1ccccc1 |TLB:29:28:26.16.17:11.12|
Show InChI InChI=1S/C34H42O11/c1-19(35)41-26-23(42-27(36)20-13-10-9-11-14-20)18-32(7,39)34-25(44-29(38)30(2,3)4)21(31(5,6)45-34)17-24(33(26,34)8)43-28(37)22-15-12-16-40-22/h9-16,21,23-26,39H,17-18H2,1-8H3/t21-,23+,24+,25-,26+,32-,33-,34+/m1/s1
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1.04E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221833
PNG
((1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-12-[(fura...)
Show SMILES CCCO[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1 |TLB:33:32:25.15.16:10.11|
Show InChI InChI=1S/C30H38O11/c1-7-12-35-21-16-28(5,34)30-23(40-26(33)20-11-9-14-37-20)18(27(3,4)41-30)15-22(29(30,6)24(21)38-17(2)31)39-25(32)19-10-8-13-36-19/h8-11,13-14,18,21-24,34H,7,12,15-16H2,1-6H3/t18-,21+,22+,23-,24+,28-,29-,30+/m1/s1
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1.13E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221828
PNG
((1S,2R,4S,5R,6R,7R,8S,9R,12R)-12-(acetyloxy)-4,5-b...)
Show SMILES CC(=O)O[C@@H]1[C@H]2[C@H](O)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(=O)c4ccccc4)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(=O)c1ccccc1
Show InChI InChI=1S/C38H40O11/c1-22(39)45-30-27-28(40)31(48-34(43)25-19-13-8-14-20-25)37(5)29(47-33(42)24-17-11-7-12-18-24)26(46-32(41)23-15-9-6-10-16-23)21-36(4,44)38(30,37)49-35(27,2)3/h6-20,26-31,40,44H,21H2,1-5H3/t26-,27+,28-,29-,30+,31-,36+,37-,38-/m0/s1
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1.21E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221824
PNG
((1S,2R,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acet...)
Show SMILES CC(=O)OC[C@@]12[C@H](CC[C@@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1
Show InChI InChI=1S/C40H42O12/c1-24(41)47-23-39-29(49-34(43)26-15-9-6-10-16-26)21-22-38(5,46)40(39)32(48-25(2)42)30(37(3,4)52-40)31(50-35(44)27-17-11-7-12-18-27)33(39)51-36(45)28-19-13-8-14-20-28/h6-20,29-33,46H,21-23H2,1-5H3/t29-,30+,31+,32+,33+,38+,39-,40-/m0/s1
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1.22E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221851
PNG
((1R,2R,3S,4S,5R,6R,7R,8S,9S)-3,4,8-tris(acetyloxy)...)
Show SMILES CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@](C)(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
Show InChI InChI=1S/C35H40O12/c1-19(36)42-25-24-18-35(47-32(24,4)5)33(6,27(25)45-30(39)22-14-10-8-11-15-22)28(46-31(40)23-16-12-9-13-17-23)26(43-20(2)37)29(34(35,7)41)44-21(3)38/h8-17,24-29,41H,18H2,1-7H3/t24?,25-,26-,27-,28-,29-,33+,34+,35+/m0/s1
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1.27E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221841
PNG
((1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-4,5,8...)
Show SMILES C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@]2(CO)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C
Show InChI InChI=1S/C45H44O12/c1-27-25-33(53-39(48)29-17-9-5-10-18-29)36(55-41(50)31-21-13-7-14-22-31)44(26-46)38(56-42(51)32-23-15-8-16-24-32)35(54-40(49)30-19-11-6-12-20-30)34-37(52-28(2)47)45(27,44)57-43(34,3)4/h5-24,27,33-38,46H,25-26H2,1-4H3/t27-,33+,34-,35-,36+,37-,38-,44+,45-/m1/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221838
PNG
(CHEMBL396172 | nicotinic acid (1R,2R,3S,4S,5R,6R,7...)
Show SMILES CC(=O)O[C@H]1[C@@H]2C[C@]3(OC2(C)C)[C@](C)(O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H](OC(=O)c2cccnc2)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
Show InChI InChI=1S/C39H41NO12/c1-22(41)47-28-27-20-39(52-36(27,3)4)37(5,30(28)49-33(43)24-14-9-7-10-15-24)31(50-35(45)26-18-13-19-40-21-26)29(48-23(2)42)32(38(39,6)46)51-34(44)25-16-11-8-12-17-25/h7-19,21,27-32,46H,20H2,1-6H3/t27?,28-,29-,30-,31-,32-,37+,38+,39+/m0/s1
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1.36E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221819
PNG
(CHEMBL234548 | nicotinic acid (1R,2R,3S,4S,5R,6R,7...)
Show SMILES CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@](C)(O)[C@@]23C[C@@H]([C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)c1cccnc1)C(C)(C)O3
Show InChI InChI=1S/C39H41NO12/c1-22(41)47-29-31(51-35(45)26-18-13-19-40-21-26)37(5)30(50-34(44)25-16-11-8-12-17-25)28(49-33(43)24-14-9-7-10-15-24)27-20-39(37,52-36(27,3)4)38(6,46)32(29)48-23(2)42/h7-19,21,27-32,46H,20H2,1-6H3/t27?,28-,29-,30-,31-,32-,37+,38+,39+/m0/s1
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1.45E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221842
PNG
((1S,2R,4S,5R,6R,7S,9R,12R)-4,5-bis(acetyloxy)-6-[(...)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1 |THB:10:9:5.7.6:20.21|
Show InChI InChI=1S/C35H40O12/c1-20(36)42-19-34-27(45-30(39)23-13-9-7-10-14-23)17-25-28(46-31(40)24-15-11-8-12-16-24)35(34,47-32(25,4)5)33(6,41)18-26(43-21(2)37)29(34)44-22(3)38/h7-16,25-29,41H,17-19H2,1-6H3/t25-,26+,27+,28-,29+,33-,34-,35+/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221849
PNG
(CHEMBL394976 | furan-2-carboxylic acid (1S,2R,4S,5...)
Show SMILES CC(=O)O[C@H]1[C@H](C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)C(F)(F)F)OC(=O)c1ccccc1 |TLB:29:28:26.16.17:11.12|
Show InChI InChI=1S/C31H33F3O11/c1-16(35)41-23-20(42-24(36)17-10-7-6-8-11-17)15-28(4,39)30-22(44-26(38)31(32,33)34)18(27(2,3)45-30)14-21(29(23,30)5)43-25(37)19-12-9-13-40-19/h6-13,18,20-23,39H,14-15H2,1-5H3/t18-,20+,21+,22-,23+,28-,29-,30+/m1/s1
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1.56E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50169024
PNG
(Acetic acid (1S,2R,4S,5R,6S,7S,9R,12R)-12-acetoxy-...)
Show SMILES C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]2(COC(C)=O)[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C |THB:38:37:18.24.34:43.44|
Show InChI InChI=1S/C35H38O12/c1-19-17-25(43-21(3)37)28(45-31(40)23-13-9-7-10-14-23)34(18-42-20(2)36)30(46-32(41)24-15-11-8-12-16-24)27(39)26-29(44-22(4)38)35(19,34)47-33(26,5)6/h7-16,19,25-26,28-30H,17-18H2,1-6H3/t19-,25+,26-,28+,29-,30-,34+,35-/m1/s1
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1.63E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221840
PNG
(CHEMBL394410 | furan-2-carboxylic acid (1S,2R,4S,5...)
Show SMILES CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1cccc2ccccc12 |TLB:33:32:25.15.16:10.11|
Show InChI InChI=1S/C35H38O11/c1-19(36)42-26-18-33(5,40)35-28(45-30(38)23-14-9-12-21-11-7-8-13-22(21)23)24(32(3,4)46-35)17-27(34(35,6)29(26)43-20(2)37)44-31(39)25-15-10-16-41-25/h7-16,24,26-29,40H,17-18H2,1-6H3/t24-,26+,27+,28-,29+,33-,34-,35+/m1/s1
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1.65E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50169021
PNG
(2,10,10-trimethyl-4,5,12-tri(methylcarbonyloxy)-6-...)
Show SMILES C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C
Show InChI InChI=1S/C37H42O13/c1-20-18-27(45-22(3)39)30(46-23(4)40)36(19-44-21(2)38)32(49-34(43)26-16-12-9-13-17-26)29(48-33(42)25-14-10-8-11-15-25)28-31(47-24(5)41)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29+,30+,31-,32+,36+,37-/m1/s1
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1.71E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221845
PNG
((1S,2R,4S,5R,6S,7R,8S,9R,12R)-4,5,12-tris(acetylox...)
Show SMILES CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@@H]2OC(=O)c1ccccc1)OC(C)=O
Show InChI InChI=1S/C37H42O14/c1-20(38)45-19-36-29(47-22(3)40)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(49-32(42)24-14-10-8-11-15-24)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35+,36-,37-/m0/s1
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1.74E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221871
PNG
(CHEMBL437009 | benzoic acid (1S,2R,5S,6S,7S,8R,9R,...)
Show SMILES CCCCCO[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@](C)(O)CC[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@@H]1OC(=O)c1ccccc1
Show InChI InChI=1S/C33H46O11/c1-8-9-13-18-39-26-25-27(42-22(4)36)33(44-30(25,5)6)31(7,38)17-16-24(41-21(3)35)32(33,19-40-20(2)34)28(26)43-29(37)23-14-11-10-12-15-23/h10-12,14-15,24-28,38H,8-9,13,16-19H2,1-7H3/t24-,25+,26+,27+,28+,31+,32-,33-/m0/s1
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1.83E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221834
PNG
((1S,2R,4S,5R,6R,7S,9R,12R)-12-(acetyloxy)-6-[(acet...)
Show SMILES CCCCCO[C@H]1[C@H](C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12COC(C)=O)[C@H]3OC(C)=O)OC(=O)c1ccco1 |TLB:35:34:28.18.19:13.14|
Show InChI InChI=1S/C34H44O13/c1-7-8-9-14-42-28-25(45-29(37)23-12-10-15-40-23)18-32(6,39)34-27(44-21(3)36)22(31(4,5)47-34)17-26(33(28,34)19-43-20(2)35)46-30(38)24-13-11-16-41-24/h10-13,15-16,22,25-28,39H,7-9,14,17-19H2,1-6H3/t22-,25+,26+,27-,28+,32-,33-,34+/m1/s1
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1.94E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221863
PNG
((1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(a...)
Show SMILES C[C@@H]1C[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@]2(COC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C
Show InChI InChI=1S/C47H46O13/c1-28-26-35(56-41(50)31-18-10-6-11-19-31)38(58-43(52)33-22-14-8-15-23-33)46(27-54-29(2)48)40(59-44(53)34-24-16-9-17-25-34)37(57-42(51)32-20-12-7-13-21-32)36-39(55-30(3)49)47(28,46)60-45(36,4)5/h6-25,28,35-40H,26-27H2,1-5H3/t28-,35+,36-,37-,38+,39-,40-,46+,47-/m1/s1
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1.98E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221877
PNG
(CHEMBL397135 | nicotinic acid (1R,2R,3S,4S,5R,6R,7...)
Show SMILES CC(=O)O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@@](C)(O)[C@@]23C[C@@H](C[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(=O)\C=C\c1ccccc1)C(C)(C)O3
Show InChI InChI=1S/C39H41NO10/c1-24(41)46-31-32(48-30(42)19-18-25-13-8-6-9-14-25)37(4)29(47-34(43)26-15-10-7-11-16-26)21-28-22-39(37,50-36(28,2)3)38(5,45)33(31)49-35(44)27-17-12-20-40-23-27/h6-20,23,28-29,31-33,45H,21-22H2,1-5H3/b19-18+/t28?,29-,31-,32-,33-,37+,38+,39+/m0/s1
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2.07E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221847
PNG
((1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-4,12-bis[...)
Show SMILES CC(=O)O[C@H]1[C@H](C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3OC(=O)c1ccco1)OC(=O)c1ccco1 |TLB:29:28:26.16.17:11.12|
Show InChI InChI=1S/C32H34O13/c1-17(33)41-25-22(42-26(34)19-9-6-12-38-19)16-30(4,37)32-24(44-28(36)21-11-8-14-40-21)18(29(2,3)45-32)15-23(31(25,32)5)43-27(35)20-10-7-13-39-20/h6-14,18,22-25,37H,15-16H2,1-5H3/t18-,22+,23+,24-,25+,30-,31-,32+/m1/s1
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2.19E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50169030
PNG
(CHEMBL364252 | benzoic acid (1S,2R,4S,5R,6R,7S,9R,...)
Show SMILES C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C)OC(=O)c1ccccc1 |THB:23:22:28.29:13.19.20|
Show InChI InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)26(39-20(5)34)29(15-36-17(2)31)24(40-27(35)21-11-9-8-10-12-21)14-22-25(38-19(4)33)30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m1/s1
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2.36E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221869
PNG
((1S,2R,4S,5R,6R,7S,9R,12R)-4,5-bis(acetyloxy)-6-[(...)
Show SMILES CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(=O)c4ccco4)[C@]1(OC3(C)C)[C@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccco1 |THB:10:9:5.7.6:19.20|
Show InChI InChI=1S/C31H36O14/c1-16(32)40-15-30-23(43-26(35)20-9-7-11-38-20)13-19-24(44-27(36)21-10-8-12-39-21)31(30,45-28(19,4)5)29(6,37)14-22(41-17(2)33)25(30)42-18(3)34/h7-12,19,22-25,37H,13-15H2,1-6H3/t19-,22+,23+,24-,25+,29-,30-,31+/m1/s1
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2.44E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221860
PNG
(CHEMBL233280 | furan-2-carboxylic acid (1S,2R,4S,5...)
Show SMILES CC(=O)O[C@H]1[C@H](C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]12C)[C@H]3O)OC(=O)c1ccccc1 |TLB:29:28:26.16.17:11.12|
Show InChI InChI=1S/C29H34O10/c1-16(30)36-23-20(37-24(32)17-10-7-6-8-11-17)15-27(4,34)29-22(31)18(26(2,3)39-29)14-21(28(23,29)5)38-25(33)19-12-9-13-35-19/h6-13,18,20-23,31,34H,14-15H2,1-5H3/t18-,20+,21+,22-,23+,27-,28-,29+/m1/s1
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2.50E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50169012
PNG
(Benzoic acid (1S,2R,4S,5R,6S,7S,9R,12R)-4,5,12-tri...)
Show SMILES C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H](OC(=O)c3ccccc3)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C |THB:33:32:13.19.29:38.39|
Show InChI InChI=1S/C30H36O12/c1-15-13-21(38-17(3)32)24(39-18(4)33)29(14-37-16(2)31)26(41-27(36)20-11-9-8-10-12-20)23(35)22-25(40-19(5)34)30(15,29)42-28(22,6)7/h8-12,15,21-22,24-26H,13-14H2,1-7H3/t15-,21+,22-,24+,25-,26-,29+,30-/m1/s1
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2.54E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221827
PNG
(CHEMBL396935 | benzoic acid (1S,2R,3R,4R,5R,6R,7S,...)
Show SMILES C[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@]2(C)[C@H](C[C@@H]3C[C@]12OC3(C)C)OC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C35H40O9/c1-21-29(40-22(2)36)30(41-23(3)37)31(43-32(39)25-15-11-8-12-16-25)34(6)27(19-26-20-35(21,34)44-33(26,4)5)42-28(38)18-17-24-13-9-7-10-14-24/h7-18,21,26-27,29-31H,19-20H2,1-6H3/b18-17+/t21-,26?,27+,29-,30-,31+,34-,35+/m1/s1
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2.72E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221822
PNG
(CHEMBL232872 | furan-2-carboxylic acid (1S,2R,4S,5...)
Show SMILES CCCCCO[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(C)=O |THB:5:6:18.8.9:31.32|
Show InChI InChI=1S/C29H42O10/c1-8-9-10-13-35-23-19-15-22(38-25(32)20-12-11-14-34-20)28(7)24(37-18(3)31)21(36-17(2)30)16-27(6,33)29(23,28)39-26(19,4)5/h11-12,14,19,21-24,33H,8-10,13,15-16H2,1-7H3/t19-,21+,22+,23-,24+,27-,28-,29+/m1/s1
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2.81E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221867
PNG
((1S,2R,4S,5R,6R,7S,9R,12R)-4,5-bis(acetyloxy)-12-[...)
Show SMILES CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3OC(=O)c1ccco1 |TLB:33:32:25.15.16:10.11|
Show InChI InChI=1S/C29H34O12/c1-15(30)37-20-14-27(5,34)29-22(40-25(33)19-10-8-12-36-19)17(26(3,4)41-29)13-21(28(29,6)23(20)38-16(2)31)39-24(32)18-9-7-11-35-18/h7-12,17,20-23,34H,13-14H2,1-6H3/t17-,20+,21+,22-,23+,27-,28-,29+/m1/s1
PDB

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2.91E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221821
PNG
(CHEMBL394269 | furan-2-carboxylic acid (1S,2R,4S,5...)
Show SMILES CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccco3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@](C)(O)[C@@]13OC2(C)C)OC(=O)c1ccccc1 |THB:3:4:16.6.7:29.30|
Show InChI InChI=1S/C31H36O11/c1-17(32)38-24-20-15-23(41-27(35)21-13-10-14-37-21)30(6)25(39-18(2)33)22(40-26(34)19-11-8-7-9-12-19)16-29(5,36)31(24,30)42-28(20,3)4/h7-14,20,22-25,36H,15-16H2,1-6H3/t20-,22+,23+,24-,25+,29-,30-,31+/m1/s1
PDB

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2.92E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221835
PNG
((1S,2R,4S,5R,6S,7S,9R,12R)-4,12-bis(acetyloxy)-6-[...)
Show SMILES CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@H](C[C@@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)C(=O)[C@H]2OC(=O)c1ccccc1)OC(C)=O |TLB:28:27:5.32.34:22.23|
Show InChI InChI=1S/C35H38O13/c1-19(36)43-18-34-27(46-30(40)22-13-9-7-10-14-22)24(44-20(2)37)17-33(6,42)35(34)28(45-21(3)38)25(32(4,5)48-35)26(39)29(34)47-31(41)23-15-11-8-12-16-23/h7-16,24-25,27-29,42H,17-18H2,1-6H3/t24-,25+,27-,28+,29+,33+,34-,35-/m0/s1
PDB

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3.01E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221846
PNG
(2-alpha-acetoxy-1-alpha-benzoyloxy-6-beta,9-beta-d...)
Show SMILES CC(=O)O[C@H]1C[C@@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccco4)[C@]2(C)[C@H]1OC(=O)c1ccccc1)[C@H]3OC(=O)c1ccco1 |TLB:38:37:25.15.16:10.11|
Show InChI InChI=1S/C34H36O12/c1-19(35)42-24-18-32(4,39)34-26(44-30(38)23-14-10-16-41-23)21(31(2,3)46-34)17-25(43-29(37)22-13-9-15-40-22)33(34,5)27(24)45-28(36)20-11-7-6-8-12-20/h6-16,21,24-27,39H,17-18H2,1-5H3/t21-,24+,25+,26-,27+,32-,33-,34+/m1/s1
PDB

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3.45E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221868
PNG
(CHEMBL397137 | nicotinic acid (1S,2R,3S,4S,5R,6R,7...)
Show SMILES CC(=O)O[C@@H]1[C@H]2C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(=O)c4ccccc4)[C@H](OC(C)=O)[C@H](OC(=O)c4cccnc4)[C@@](C)(O)[C@@]13OC2(C)C |THB:3:4:17.6.7:48.49|
Show InChI InChI=1S/C39H41NO12/c1-22(41)47-29-31(50-34(44)25-16-11-8-12-17-25)37(5)28(49-33(43)24-14-9-7-10-15-24)20-27-30(48-23(2)42)39(37,52-36(27,3)4)38(6,46)32(29)51-35(45)26-18-13-19-40-21-26/h7-19,21,27-32,46H,20H2,1-6H3/t27-,28+,29+,30-,31+,32+,37-,38-,39-/m1/s1
PDB

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3.75E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50221817
PNG
((1S,2R,4S,5R,6S,7S,9R,12R)-4-(acetyloxy)-6-[(acety...)
Show SMILES CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@H](C[C@@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1O)C(=O)[C@H]2OC(=O)c1ccccc1)OC(C)=O |TLB:28:27:5.29.31:22.23|
Show InChI InChI=1S/C33H36O12/c1-18(34)41-17-32-26(43-28(38)20-12-8-6-9-13-20)22(42-19(2)35)16-31(5,40)33(32)25(37)23(30(3,4)45-33)24(36)27(32)44-29(39)21-14-10-7-11-15-21/h6-15,22-23,25-27,37,40H,16-17H2,1-5H3/t22-,23+,25+,26-,27+,31+,32-,33-/m0/s1
PDB

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3.97E+3n/an/an/an/an/an/an/an/a



Instituto Universitario de Bio-OrgAnica Antonio GonzAlez

Curated by ChEMBL


Assay Description
Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay


J Med Chem 50: 4808-17 (2007)


Article DOI: 10.1021/jm070290v
BindingDB Entry DOI: 10.7270/Q2K35TCP
More data for this
Ligand-Target Pair
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