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PubMed code 23374872

Compile data set for download or QSAR
Found 27 hits of Enzyme Inhibition Constant Data   
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
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50429662
PNG
(CHEMBL2335003)
Show SMILES COc1ccc(cc1)-c1nc(CN2CCc3cc(OC)c(OC)cc3C2)cs1
Show InChI InChI=1S/C22H24N2O3S/c1-25-19-6-4-15(5-7-19)22-23-18(14-28-22)13-24-9-8-16-10-20(26-2)21(27-3)11-17(16)12-24/h4-7,10-11,14H,8-9,12-13H2,1-3H3
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n/an/an/an/a 2.70E+3n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50429664
PNG
(CHEMBL2335002)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4ccc(F)cc4)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H28FN3O3S/c1-37-29-15-23-13-14-36(19-25(23)16-30(29)38-2)18-21-3-10-27(11-4-21)39-31-12-7-24(17-34-31)32-35-28(20-40-32)22-5-8-26(33)9-6-22/h3-12,15-17,20H,13-14,18-19H2,1-2H3
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n/an/an/an/a 410n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50429664
PNG
(CHEMBL2335002)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4ccc(F)cc4)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H28FN3O3S/c1-37-29-15-23-13-14-36(19-25(23)16-30(29)38-2)18-21-3-10-27(11-4-21)39-31-12-7-24(17-34-31)32-35-28(20-40-32)22-5-8-26(33)9-6-22/h3-12,15-17,20H,13-14,18-19H2,1-2H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50429662
PNG
(CHEMBL2335003)
Show SMILES COc1ccc(cc1)-c1nc(CN2CCc3cc(OC)c(OC)cc3C2)cs1
Show InChI InChI=1S/C22H24N2O3S/c1-25-19-6-4-15(5-7-19)22-23-18(14-28-22)13-24-9-8-16-10-20(26-2)21(27-3)11-17(16)12-24/h4-7,10-11,14H,8-9,12-13H2,1-3H3
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n/an/an/an/a 1.94E+3n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50429665
PNG
(CHEMBL2335008)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H28N4O5S/c1-39-29-15-23-13-14-35(19-25(23)16-30(29)40-2)18-21-3-10-27(11-4-21)41-31-12-7-24(17-33-31)32-34-28(20-42-32)22-5-8-26(9-6-22)36(37)38/h3-12,15-17,20H,13-14,18-19H2,1-2H3
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n/an/an/an/a 1.00E+4n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50429660
PNG
(CHEMBL2335005)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)C(N)=S)cc3)Cc2cc1OC
Show InChI InChI=1S/C24H25N3O3S/c1-28-21-11-17-9-10-27(15-19(17)12-22(21)29-2)14-16-3-6-20(7-4-16)30-23-8-5-18(13-26-23)24(25)31/h3-8,11-13H,9-10,14-15H2,1-2H3,(H2,25,31)
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n/an/an/an/a 1.10E+4n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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/an/an/a 44n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50374731
PNG
(CHEMBL260599)
Show SMILES COc1cc2CCN(CC\C=C3/CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,8-9,11,15-16H,4,6-7,10,12-14,17H2,1-3H3/b18-8+
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n/an/an/an/a 1.50E+3n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50429665
PNG
(CHEMBL2335008)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H28N4O5S/c1-39-29-15-23-13-14-35(19-25(23)16-30(29)40-2)18-21-3-10-27(11-4-21)41-31-12-7-24(17-33-31)32-34-28(20-42-32)22-5-8-26(9-6-22)36(37)38/h3-12,15-17,20H,13-14,18-19H2,1-2H3
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n/an/an/an/a 510n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50429667
PNG
(CHEMBL2335007)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4cccc(O)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H29N3O4S/c1-37-29-15-22-12-13-35(19-25(22)16-30(29)38-2)18-21-6-9-27(10-7-21)39-31-11-8-24(17-33-31)32-34-28(20-40-32)23-4-3-5-26(36)14-23/h3-11,14-17,20,36H,12-13,18-19H2,1-2H3
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n/an/an/an/a 250n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50429660
PNG
(CHEMBL2335005)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)C(N)=S)cc3)Cc2cc1OC
Show InChI InChI=1S/C24H25N3O3S/c1-28-21-11-17-9-10-27(15-19(17)12-22(21)29-2)14-16-3-6-20(7-4-16)30-23-8-5-18(13-26-23)24(25)31/h3-8,11-13H,9-10,14-15H2,1-2H3,(H2,25,31)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50429661
PNG
(CHEMBL2335004)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)C(N)=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C24H25N3O4/c1-29-21-11-17-9-10-27(15-19(17)12-22(21)30-2)14-16-3-6-20(7-4-16)31-23-8-5-18(13-26-23)24(25)28/h3-8,11-13H,9-10,14-15H2,1-2H3,(H2,25,28)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(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/an/an/a 10n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50374731
PNG
(CHEMBL260599)
Show SMILES COc1cc2CCN(CC\C=C3/CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,8-9,11,15-16H,4,6-7,10,12-14,17H2,1-3H3/b18-8+
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n/an/an/an/a 9.00E+4n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50429662
PNG
(CHEMBL2335003)
Show SMILES COc1ccc(cc1)-c1nc(CN2CCc3cc(OC)c(OC)cc3C2)cs1
Show InChI InChI=1S/C22H24N2O3S/c1-25-19-6-4-15(5-7-19)22-23-18(14-28-22)13-24-9-8-16-10-20(26-2)21(27-3)11-17(16)12-24/h4-7,10-11,14H,8-9,12-13H2,1-3H3
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n/an/an/an/a 3.00E+4n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50429663
PNG
(CHEMBL260506)
Show SMILES COc1ccc(cc1)-c1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C25H27NO3/c1-27-23-10-8-20(9-11-23)19-6-4-18(5-7-19)16-26-13-12-21-14-24(28-2)25(29-3)15-22(21)17-26/h4-11,14-15H,12-13,16-17H2,1-3H3
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n/an/an/an/a 600n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50429663
PNG
(CHEMBL260506)
Show SMILES COc1ccc(cc1)-c1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C25H27NO3/c1-27-23-10-8-20(9-11-23)19-6-4-18(5-7-19)16-26-13-12-21-14-24(28-2)25(29-3)15-22(21)17-26/h4-11,14-15H,12-13,16-17H2,1-3H3
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n/an/an/an/a 2.10E+4n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50429666
PNG
(CHEMBL2335006)
Show SMILES COc1cccc(c1)-c1csc(n1)-c1ccc(Oc2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)nc1
Show InChI InChI=1S/C33H31N3O4S/c1-37-28-6-4-5-24(15-28)29-21-41-33(35-29)25-9-12-32(34-18-25)40-27-10-7-22(8-11-27)19-36-14-13-23-16-30(38-2)31(39-3)17-26(23)20-36/h4-12,15-18,21H,13-14,19-20H2,1-3H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50429663
PNG
(CHEMBL260506)
Show SMILES COc1ccc(cc1)-c1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1
Show InChI InChI=1S/C25H27NO3/c1-27-23-10-8-20(9-11-23)19-6-4-18(5-7-19)16-26-13-12-21-14-24(28-2)25(29-3)15-22(21)17-26/h4-11,14-15H,12-13,16-17H2,1-3H3
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n/an/an/an/a 1.50E+4n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50429666
PNG
(CHEMBL2335006)
Show SMILES COc1cccc(c1)-c1csc(n1)-c1ccc(Oc2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)nc1
Show InChI InChI=1S/C33H31N3O4S/c1-37-28-6-4-5-24(15-28)29-21-41-33(35-29)25-9-12-32(34-18-25)40-27-10-7-22(8-11-27)19-36-14-13-23-16-30(38-2)31(39-3)17-26(23)20-36/h4-12,15-18,21H,13-14,19-20H2,1-3H3
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n/an/an/an/a 500n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50429667
PNG
(CHEMBL2335007)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4cccc(O)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H29N3O4S/c1-37-29-15-22-12-13-35(19-25(22)16-30(29)38-2)18-21-6-9-27(10-7-21)39-31-11-8-24(17-33-31)32-34-28(20-40-32)23-4-3-5-26(36)14-23/h3-11,14-17,20,36H,12-13,18-19H2,1-2H3
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n/an/an/an/a 18n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50429661
PNG
(CHEMBL2335004)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)C(N)=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C24H25N3O4/c1-29-21-11-17-9-10-27(15-19(17)12-22(21)30-2)14-16-3-6-20(7-4-16)31-23-8-5-18(13-26-23)24(25)28/h3-8,11-13H,9-10,14-15H2,1-2H3,(H2,25,28)
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n/an/an/an/a 1.90E+4n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50429666
PNG
(CHEMBL2335006)
Show SMILES COc1cccc(c1)-c1csc(n1)-c1ccc(Oc2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)nc1
Show InChI InChI=1S/C33H31N3O4S/c1-37-28-6-4-5-24(15-28)29-21-41-33(35-29)25-9-12-32(34-18-25)40-27-10-7-22(8-11-27)19-36-14-13-23-16-30(38-2)31(39-3)17-26(23)20-36/h4-12,15-18,21H,13-14,19-20H2,1-3H3
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n/an/an/an/a 950n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MDR1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50374731
PNG
(CHEMBL260599)
Show SMILES COc1cc2CCN(CC\C=C3/CCCc4c(OC)cccc34)Cc2cc1OC
Show InChI InChI=1S/C25H31NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,8-9,11,15-16H,4,6-7,10,12-14,17H2,1-3H3/b18-8+
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n/an/an/an/a 2.80E+3n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50429665
PNG
(CHEMBL2335008)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4ccc(cc4)[N+]([O-])=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H28N4O5S/c1-39-29-15-23-13-14-35(19-25(23)16-30(29)40-2)18-21-3-10-27(11-4-21)41-31-12-7-24(17-33-31)32-34-28(20-42-32)22-5-8-26(9-6-22)36(37)38/h3-12,15-17,20H,13-14,18-19H2,1-2H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50429664
PNG
(CHEMBL2335002)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4ccc(F)cc4)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H28FN3O3S/c1-37-29-15-23-13-14-36(19-25(23)16-30(29)38-2)18-21-3-10-27(11-4-21)39-31-12-7-24(17-34-31)32-35-28(20-40-32)22-5-8-26(33)9-6-22/h3-12,15-17,20H,13-14,18-19H2,1-2H3
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n/an/an/an/a 1.00E+3n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at BCRP (unknown origin) expressed in MDCK cells using rhodmaine 123 as substrate incubated for 30 mins prior to substrate addition measured...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 1


(Homo sapiens (Human))		BDBM50429667
PNG
(CHEMBL2335007)
Show SMILES COc1cc2CCN(Cc3ccc(Oc4ccc(cn4)-c4nc(cs4)-c4cccc(O)c4)cc3)Cc2cc1OC
Show InChI InChI=1S/C32H29N3O4S/c1-37-29-15-22-12-13-35(19-25(22)16-30(29)38-2)18-21-6-9-27(10-7-21)39-31-11-8-24(17-33-31)32-34-28(20-40-32)23-4-3-5-26(36)14-23/h3-11,14-17,20,36H,12-13,18-19H2,1-2H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



Universit£ degli Studi di Bari 'A. Moro'

Curated by ChEMBL


Assay Description
Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured af...

Bioorg Med Chem Lett 23: 1370-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.12.084
BindingDB Entry DOI: 10.7270/Q28S4R87
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%