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Compile Data Set for Download or QSAR

Found 28 hits Enz. Inhib. hit(s) with all data for entry = 50033410   
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-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a 59n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/a 127n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344753
PNG
(CHEMBL1779526 | N-{4-[2-(6-Methoxy-7-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)CCc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-20-21-55-22-23-56-24-25-57-41-28-34-29-48(19-17-32(34)27-40(41)53-2)18-16-30-8-12-35(13-9-30)45-42(49)33-10-14-36(44(51)54-3)39(26-33)47-43(50)38-15-11-31-6-4-5-7-37(31)46-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,49)(H,47,50)
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n/an/a 130n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50293013
PNG
(CHEMBL455275 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ncccc2c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-25-15-18-42(23-29(25)22-35(34)47-2)17-14-24-6-10-30(11-7-24)40-36(43)28-8-12-31(38(45)48-3)33(20-28)41-37(44)27-9-13-32-26(19-27)5-4-16-39-32/h4-13,16,19-22H,14-15,17-18,23H2,1-3H3,(H,40,43)(H,41,44)
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n/an/a 172n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344755
PNG
(CHEMBL1779524 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-20-21-55-22-23-56-24-25-57-41-27-32-17-19-48(29-34(32)28-40(41)53-2)18-16-30-8-12-35(13-9-30)45-42(49)33-10-14-36(44(51)54-3)39(26-33)47-43(50)38-15-11-31-6-4-5-7-37(31)46-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,49)(H,47,50)
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n/an/a 183n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
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n/an/a 193n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 223n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344754
PNG
(CHEMBL1779525 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-19-20-55-21-22-56-23-24-57-41-27-31-15-18-48(29-35(31)28-40(41)53-2)17-14-30-6-10-36(11-7-30)46-42(49)34-8-12-37(44(51)54-3)39(26-34)47-43(50)33-9-13-38-32(25-33)5-4-16-45-38/h4-13,16,25-28H,14-15,17-24,29H2,1-3H3,(H,46,49)(H,47,50)
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n/an/a 390n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344752
PNG
(CHEMBL1777831 | methyl 4-(4-(2-(6-methoxy-7-(2-(2-...)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)CCc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-19-20-55-21-22-56-23-24-57-41-28-35-29-48(18-15-31(35)27-40(41)53-2)17-14-30-6-10-36(11-7-30)46-42(49)34-8-12-37(44(51)54-3)39(26-34)47-43(50)33-9-13-38-32(25-33)5-4-16-45-38/h4-13,16,25-28H,14-15,17-24,29H2,1-3H3,(H,46,49)(H,47,50)
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n/an/a 508n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50075373
PNG
(1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
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n/an/a 526n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344760
PNG
(CHEMBL1779519 | N-{4-[2-(6,7-Dimethoxy-3,4-dihydro...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C37H34N4O6/c1-46-33-20-24-14-17-41(22-28(24)21-34(33)47-2)16-13-23-5-9-29(10-6-23)39-35(42)27-7-11-30(37(44)45)32(19-27)40-36(43)26-8-12-31-25(18-26)4-3-15-38-31/h3-12,15,18-21H,13-14,16-17,22H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344761
PNG
(CHEMBL1779518 | N-{4-[2-(6,7-Dimethoxy-3,4-dihydro...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C37H34N4O6/c1-46-33-20-25-16-18-41(22-27(25)21-34(33)47-2)17-15-23-7-11-28(12-8-23)38-35(42)26-9-13-29(37(44)45)32(19-26)40-36(43)31-14-10-24-5-3-4-6-30(24)39-31/h3-14,19-21H,15-18,22H2,1-2H3,(H,38,42)(H,40,43)(H,44,45)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344757
PNG
(CHEMBL1779522 | N-{4-[2-(6-Methoxy-7-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)CCc2cc1OC
Show InChI InChI=1S/C43H46N4O9/c1-52-19-20-54-21-22-55-23-24-56-40-27-33-28-47(18-16-31(33)26-39(40)53-2)17-15-29-7-11-34(12-8-29)44-41(48)32-9-13-35(43(50)51)38(25-32)46-42(49)37-14-10-30-5-3-4-6-36(30)45-37/h3-14,25-27H,15-24,28H2,1-2H3,(H,44,48)(H,46,49)(H,50,51)
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n/an/a>6.20E+3n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50293013
PNG
(CHEMBL455275 | Methyl 4-((4-(2-(6,7-dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ncccc2c1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-25-15-18-42(23-29(25)22-35(34)47-2)17-14-24-6-10-30(11-7-24)40-36(43)28-8-12-31(38(45)48-3)33(20-28)41-37(44)27-9-13-32-26(19-27)5-4-16-39-32/h4-13,16,19-22H,14-15,17-18,23H2,1-3H3,(H,40,43)(H,41,44)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50293015
PNG
(CHEMBL502503 | Methyl 4-((4-(2-(6,7-Dimethoxy-1,2,...)
Show SMILES COC(=O)c1ccc(cc1NC(=O)c1ccc2ccccc2n1)C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C38H36N4O6/c1-46-34-21-26-17-19-42(23-28(26)22-35(34)47-2)18-16-24-8-12-29(13-9-24)39-36(43)27-10-14-30(38(45)48-3)33(20-27)41-37(44)32-15-11-25-6-4-5-7-31(25)40-32/h4-15,20-22H,16-19,23H2,1-3H3,(H,39,43)(H,41,44)
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n/an/a>2.90E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344755
PNG
(CHEMBL1779524 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-20-21-55-22-23-56-24-25-57-41-27-32-17-19-48(29-34(32)28-40(41)53-2)18-16-30-8-12-35(13-9-30)45-42(49)33-10-14-36(44(51)54-3)39(26-33)47-43(50)38-15-11-31-6-4-5-7-37(31)46-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,49)(H,47,50)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344761
PNG
(CHEMBL1779518 | N-{4-[2-(6,7-Dimethoxy-3,4-dihydro...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C37H34N4O6/c1-46-33-20-25-16-18-41(22-27(25)21-34(33)47-2)17-15-23-7-11-28(12-8-23)38-35(42)26-9-13-29(37(44)45)32(19-26)40-36(43)31-14-10-24-5-3-4-6-30(24)39-31/h3-14,19-21H,15-18,22H2,1-2H3,(H,38,42)(H,40,43)(H,44,45)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344756
PNG
(CHEMBL1779523 | N-{4-[2-(6-Methoxy-7-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)CCc2cc1OC
Show InChI InChI=1S/C43H46N4O9/c1-52-18-19-54-20-21-55-22-23-56-40-27-34-28-47(17-14-30(34)26-39(40)53-2)16-13-29-5-9-35(10-6-29)45-41(48)33-7-11-36(43(50)51)38(25-33)46-42(49)32-8-12-37-31(24-32)4-3-15-44-37/h3-12,15,24-27H,13-14,16-23,28H2,1-2H3,(H,45,48)(H,46,49)(H,50,51)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344758
PNG
(CHEMBL1779521 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C43H46N4O9/c1-52-18-19-54-20-21-55-22-23-56-40-26-30-14-17-47(28-34(30)27-39(40)53-2)16-13-29-5-9-35(10-6-29)45-41(48)33-7-11-36(43(50)51)38(25-33)46-42(49)32-8-12-37-31(24-32)4-3-15-44-37/h3-12,15,24-27H,13-14,16-23,28H2,1-2H3,(H,45,48)(H,46,49)(H,50,51)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344752
PNG
(CHEMBL1777831 | methyl 4-(4-(2-(6-methoxy-7-(2-(2-...)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)CCc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-19-20-55-21-22-56-23-24-57-41-28-35-29-48(18-15-31(35)27-40(41)53-2)17-14-30-6-10-36(11-7-30)46-42(49)34-8-12-37(44(51)54-3)39(26-34)47-43(50)33-9-13-38-32(25-33)5-4-16-45-38/h4-13,16,25-28H,14-15,17-24,29H2,1-3H3,(H,46,49)(H,47,50)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344759
PNG
(CHEMBL1779520 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C43H46N4O9/c1-52-19-20-54-21-22-55-23-24-56-40-26-31-16-18-47(28-33(31)27-39(40)53-2)17-15-29-7-11-34(12-8-29)44-41(48)32-9-13-35(43(50)51)38(25-32)46-42(49)37-14-10-30-5-3-4-6-36(30)45-37/h3-14,25-27H,15-24,28H2,1-2H3,(H,44,48)(H,46,49)(H,50,51)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344758
PNG
(CHEMBL1779521 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C43H46N4O9/c1-52-18-19-54-20-21-55-22-23-56-40-26-30-14-17-47(28-34(30)27-39(40)53-2)16-13-29-5-9-35(10-6-29)45-41(48)33-7-11-36(43(50)51)38(25-33)46-42(49)32-8-12-37-31(24-32)4-3-15-44-37/h3-12,15,24-27H,13-14,16-23,28H2,1-2H3,(H,45,48)(H,46,49)(H,50,51)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344753
PNG
(CHEMBL1779526 | N-{4-[2-(6-Methoxy-7-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)CCc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-20-21-55-22-23-56-24-25-57-41-28-34-29-48(19-17-32(34)27-40(41)53-2)18-16-30-8-12-35(13-9-30)45-42(49)33-10-14-36(44(51)54-3)39(26-33)47-43(50)38-15-11-31-6-4-5-7-37(31)46-38/h4-15,26-28H,16-25,29H2,1-3H3,(H,45,49)(H,47,50)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344756
PNG
(CHEMBL1779523 | N-{4-[2-(6-Methoxy-7-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)CCc2cc1OC
Show InChI InChI=1S/C43H46N4O9/c1-52-18-19-54-20-21-55-22-23-56-40-27-34-28-47(17-14-30(34)26-39(40)53-2)16-13-29-5-9-35(10-6-29)45-41(48)33-7-11-36(43(50)51)38(25-33)46-42(49)32-8-12-37-31(24-32)4-3-15-44-37/h3-12,15,24-27H,13-14,16-23,28H2,1-2H3,(H,45,48)(H,46,49)(H,50,51)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344759
PNG
(CHEMBL1779520 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C43H46N4O9/c1-52-19-20-54-21-22-55-23-24-56-40-26-31-16-18-47(28-33(31)27-39(40)53-2)17-15-29-7-11-34(12-8-29)44-41(48)32-9-13-35(43(50)51)38(25-32)46-42(49)37-14-10-30-5-3-4-6-36(30)45-37/h3-14,25-27H,15-24,28H2,1-2H3,(H,44,48)(H,46,49)(H,50,51)
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Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344757
PNG
(CHEMBL1779522 | N-{4-[2-(6-Methoxy-7-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ccccc6n5)c4)cc3)CCc2cc1OC
Show InChI InChI=1S/C43H46N4O9/c1-52-19-20-54-21-22-55-23-24-56-40-27-33-28-47(18-16-31(33)26-39(40)53-2)17-15-29-7-11-34(12-8-29)44-41(48)32-9-13-35(43(50)51)38(25-32)46-42(49)37-14-10-30-5-3-4-6-36(30)45-37/h3-14,25-27H,15-24,28H2,1-2H3,(H,44,48)(H,46,49)(H,50,51)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family G member 2


(Homo sapiens (Human))
BDBM50344760
PNG
(CHEMBL1779519 | N-{4-[2-(6,7-Dimethoxy-3,4-dihydro...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(O)=O)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C37H34N4O6/c1-46-33-20-24-14-17-41(22-28(24)21-34(33)47-2)16-13-23-5-9-29(10-6-23)39-35(42)27-7-11-30(37(44)45)32(19-27)40-36(43)26-8-12-31-25(18-26)4-3-15-38-31/h3-12,15,18-21H,13-14,16-17,22H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCG2 expressed in human MCF7/Topo cells by Hoechst microplate assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50344754
PNG
(CHEMBL1779525 | N-{4-[2-(7-Methoxy-6-{2-[2-(2-meth...)
Show SMILES COCCOCCOCCOc1cc2CCN(CCc3ccc(NC(=O)c4ccc(C(=O)OC)c(NC(=O)c5ccc6ncccc6c5)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C44H48N4O9/c1-52-19-20-55-21-22-56-23-24-57-41-27-31-15-18-48(29-35(31)28-40(41)53-2)17-14-30-6-10-36(11-7-30)46-42(49)34-8-12-37(44(51)54-3)39(26-34)47-43(50)33-9-13-38-32(25-33)5-4-16-45-38/h4-13,16,25-28H,14-15,17-24,29H2,1-3H3,(H,46,49)(H,47,50)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidad Nacional de Colombia

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 expressed in Kb-V1 cells after 10 mins by calcein-AM assay


Bioorg Med Chem Lett 21: 3654-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.094
BindingDB Entry DOI: 10.7270/Q22J6C5T
More data for this
Ligand-Target Pair