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PubMed code 27676469

Compile data set for download or QSAR
Found 64 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
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208620
PNG
(CHEMBL3884089)
Show SMILES O=C(Nc1ccccc1-c1nnn(n1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H15N5O/c26-20(15-9-3-1-4-10-15)21-18-14-8-7-13-17(18)19-22-24-25(23-19)16-11-5-2-6-12-16/h1-14H,(H,21,26)
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n/an/a 64n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208620
PNG
(CHEMBL3884089)
Show SMILES O=C(Nc1ccccc1-c1nnn(n1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H15N5O/c26-20(15-9-3-1-4-10-15)21-18-14-8-7-13-17(18)19-22-24-25(23-19)16-11-5-2-6-12-16/h1-14H,(H,21,26)
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n/an/a 67n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208606
PNG
(CHEMBL3883513)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C23H21N5O/c1-2-8-17-13-15-18(16-14-17)23(29)24-21-12-7-6-11-20(21)22-25-27-28(26-22)19-9-4-3-5-10-19/h3-7,9-16H,2,8H2,1H3,(H,24,29)
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n/an/a 97n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208621
PNG
(CHEMBL3885113)
Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C21H16N6O3S/c1-31-15-12-10-14(11-13-15)26-24-20(23-25-26)16-6-2-4-8-18(16)22-21(28)17-7-3-5-9-19(17)27(29)30/h2-13H,1H3,(H,22,28)
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n/an/a 117n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208603
PNG
(CHEMBL3884853)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C20H14N6O3/c27-20(14-7-6-10-16(13-14)26(28)29)21-18-12-5-4-11-17(18)19-22-24-25(23-19)15-8-2-1-3-9-15/h1-13H,(H,21,27)
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n/an/a 123n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208603
PNG
(CHEMBL3884853)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C20H14N6O3/c27-20(14-7-6-10-16(13-14)26(28)29)21-18-12-5-4-11-17(18)19-22-24-25(23-19)15-8-2-1-3-9-15/h1-13H,(H,21,27)
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n/an/a 127n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208617
PNG
(CHEMBL3883590)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H21N5O2/c1-2-5-16-8-10-17(11-9-16)23(30)24-21-7-4-3-6-20(21)22-25-27-28(26-22)18-12-14-19(29)15-13-18/h3-4,6-15,29H,2,5H2,1H3,(H,24,30)
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n/an/a 129n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208600
PNG
(CHEMBL3885031)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(cc1)C(C)C
Show InChI InChI=1S/C24H23N5O2/c1-16(2)17-8-12-19(13-9-17)29-27-23(26-28-29)21-6-4-5-7-22(21)25-24(30)18-10-14-20(31-3)15-11-18/h4-16H,1-3H3,(H,25,30)
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n/an/a 131n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208615
PNG
(CHEMBL3885364)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(SC)cc1
Show InChI InChI=1S/C22H19N5O2S/c1-29-17-11-7-15(8-12-17)22(28)23-20-6-4-3-5-19(20)21-24-26-27(25-21)16-9-13-18(30-2)14-10-16/h3-14H,1-2H3,(H,23,28)
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n/an/a 132n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208600
PNG
(CHEMBL3885031)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(cc1)C(C)C
Show InChI InChI=1S/C24H23N5O2/c1-16(2)17-8-12-19(13-9-17)29-27-23(26-28-29)21-6-4-5-7-22(21)25-24(30)18-10-14-20(31-3)15-11-18/h4-16H,1-3H3,(H,25,30)
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n/an/a 136n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208605
PNG
(CHEMBL3885022)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C20H14N6O3/c27-20(14-10-12-16(13-11-14)26(28)29)21-18-9-5-4-8-17(18)19-22-24-25(23-19)15-6-2-1-3-7-15/h1-13H,(H,21,27)
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n/an/a 150n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208594
PNG
(CHEMBL3884824)
Show SMILES COc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H16N6O4/c1-31-17-11-9-15(10-12-17)26-24-20(23-25-26)18-7-2-3-8-19(18)22-21(28)14-5-4-6-16(13-14)27(29)30/h2-13H,1H3,(H,22,28)
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n/an/a 168n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208619
PNG
(CHEMBL3885456)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C22H19N5O3/c1-29-17-11-7-15(8-12-17)22(28)23-20-6-4-3-5-19(20)21-24-26-27(25-21)16-9-13-18(30-2)14-10-16/h3-14H,1-2H3,(H,23,28)
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n/an/a 199n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208595
PNG
(CHEMBL3883987)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C21H17N5O2/c1-28-17-13-11-15(12-14-17)21(27)22-19-10-6-5-9-18(19)20-23-25-26(24-20)16-7-3-2-4-8-16/h2-14H,1H3,(H,22,27)
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n/an/a 200n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208617
PNG
(CHEMBL3883590)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H21N5O2/c1-2-5-16-8-10-17(11-9-16)23(30)24-21-7-4-3-6-20(21)22-25-27-28(26-22)18-12-14-19(29)15-13-18/h3-4,6-15,29H,2,5H2,1H3,(H,24,30)
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n/an/a 204n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208595
PNG
(CHEMBL3883987)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C21H17N5O2/c1-28-17-13-11-15(12-14-17)21(27)22-19-10-6-5-9-18(19)20-23-25-26(24-20)16-7-3-2-4-8-16/h2-14H,1H3,(H,22,27)
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n/an/a 208n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208609
PNG
(CHEMBL3885018)
Show SMILES COc1ccc(cc1OC)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1
Show InChI InChI=1S/C22H19N5O3/c1-29-19-13-12-16(14-20(19)30-2)27-25-21(24-26-27)17-10-6-7-11-18(17)23-22(28)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,28)
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n/an/a 212n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208606
PNG
(CHEMBL3883513)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C23H21N5O/c1-2-8-17-13-15-18(16-14-17)23(29)24-21-12-7-6-11-20(21)22-25-27-28(26-22)19-9-4-3-5-10-19/h3-7,9-16H,2,8H2,1H3,(H,24,29)
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n/an/a 212n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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n/an/a 221n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208621
PNG
(CHEMBL3885113)
Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C21H16N6O3S/c1-31-15-12-10-14(11-13-15)26-24-20(23-25-26)16-6-2-4-8-18(16)22-21(28)17-7-3-5-9-19(17)27(29)30/h2-13H,1H3,(H,22,28)
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n/an/a 221n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208622
PNG
(CHEMBL3885165)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H16ClN5O2/c1-29-17-12-6-14(7-13-17)21(28)23-19-5-3-2-4-18(19)20-24-26-27(25-20)16-10-8-15(22)9-11-16/h2-13H,1H3,(H,23,28)
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n/an/a 223n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208609
PNG
(CHEMBL3885018)
Show SMILES COc1ccc(cc1OC)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1
Show InChI InChI=1S/C22H19N5O3/c1-29-19-13-12-16(14-20(19)30-2)27-25-21(24-26-27)17-10-6-7-11-18(17)23-22(28)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,28)
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n/an/a 230n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208594
PNG
(CHEMBL3884824)
Show SMILES COc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H16N6O4/c1-31-17-11-9-15(10-12-17)26-24-20(23-25-26)18-7-2-3-8-19(18)22-21(28)14-5-4-6-16(13-14)27(29)30/h2-13H,1H3,(H,22,28)
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n/an/a 247n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208615
PNG
(CHEMBL3885364)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(SC)cc1
Show InChI InChI=1S/C22H19N5O2S/c1-29-17-11-7-15(8-12-17)22(28)23-20-6-4-3-5-19(20)21-24-26-27(25-21)16-9-13-18(30-2)14-10-16/h3-14H,1-2H3,(H,23,28)
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n/an/a 251n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208597
PNG
(CHEMBL3883387)
Show SMILES COc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C21H16N6O4/c1-31-15-12-10-14(11-13-15)26-24-20(23-25-26)16-6-2-4-8-18(16)22-21(28)17-7-3-5-9-19(17)27(29)30/h2-13H,1H3,(H,22,28)
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n/an/a 266n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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n/an/a 276n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208602
PNG
(CHEMBL3883389)
Show SMILES [O-][N+](=O)c1ccccc1C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C20H14N6O3/c27-20(16-11-5-7-13-18(16)26(28)29)21-17-12-6-4-10-15(17)19-22-24-25(23-19)14-8-2-1-3-9-14/h1-13H,(H,21,27)
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n/an/a 280n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208619
PNG
(CHEMBL3885456)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C22H19N5O3/c1-29-17-11-7-15(8-12-17)22(28)23-20-6-4-3-5-19(20)21-24-26-27(25-21)16-9-13-18(30-2)14-10-16/h3-14H,1-2H3,(H,23,28)
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n/an/a 300n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208623
PNG
(CHEMBL3883221)
Show SMILES CCOc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C22H18N6O4/c1-2-32-16-13-11-15(12-14-16)27-25-21(24-26-27)17-7-3-5-9-19(17)23-22(29)18-8-4-6-10-20(18)28(30)31/h3-14H,2H2,1H3,(H,23,29)
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n/an/a 308n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208597
PNG
(CHEMBL3883387)
Show SMILES COc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C21H16N6O4/c1-31-15-12-10-14(11-13-15)26-24-20(23-25-26)16-6-2-4-8-18(16)22-21(28)17-7-3-5-9-19(17)27(29)30/h2-13H,1H3,(H,22,28)
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n/an/a 311n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208610
PNG
(CHEMBL3883362)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C23H21N5O4/c1-30-17-11-8-15(9-12-17)23(29)24-19-7-5-4-6-18(19)22-25-27-28(26-22)16-10-13-20(31-2)21(14-16)32-3/h4-14H,1-3H3,(H,24,29)
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n/an/a 319n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208605
PNG
(CHEMBL3885022)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C20H14N6O3/c27-20(14-10-12-16(13-11-14)26(28)29)21-18-9-5-4-8-17(18)19-22-24-25(23-19)15-6-2-1-3-7-15/h1-13H,(H,21,27)
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n/an/a 321n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208596
PNG
(CHEMBL3884587)
Show SMILES COc1ccc(cc1OC)-n1nnc(n1)-c1ccccc1NC(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H18F3N5O3/c1-33-19-12-11-16(13-20(19)34-2)31-29-21(28-30-31)17-5-3-4-6-18(17)27-22(32)14-7-9-15(10-8-14)23(24,25)26/h3-13H,1-2H3,(H,27,32)
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n/an/a 330n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208617
PNG
(CHEMBL3883590)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(O)cc1
Show InChI InChI=1S/C23H21N5O2/c1-2-5-16-8-10-17(11-9-16)23(30)24-21-7-4-3-6-20(21)22-25-27-28(26-22)18-12-14-19(29)15-13-18/h3-4,6-15,29H,2,5H2,1H3,(H,24,30)
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n/an/a 434n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208602
PNG
(CHEMBL3883389)
Show SMILES [O-][N+](=O)c1ccccc1C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C20H14N6O3/c27-20(16-11-5-7-13-18(16)26(28)29)21-17-12-6-4-10-15(17)19-22-24-25(23-19)14-8-2-1-3-9-14/h1-13H,(H,21,27)
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n/an/a 458n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208601
PNG
(CHEMBL3885212)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C22H19N5O3/c1-29-19-13-12-15(14-20(19)30-2)22(28)23-18-11-7-6-10-17(18)21-24-26-27(25-21)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,23,28)
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n/an/a 511n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208604
PNG
(CHEMBL3883929)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(SC)cc1
Show InChI InChI=1S/C24H23N5OS/c1-3-6-17-9-11-18(12-10-17)24(30)25-22-8-5-4-7-21(22)23-26-28-29(27-23)19-13-15-20(31-2)16-14-19/h4-5,7-16H,3,6H2,1-2H3,(H,25,30)
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n/an/a 679n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50375813
PNG
(CHEMBL428402 | XR-9577)
Show SMILES O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
Show InChI InChI=1S/C34H30N4O2/c39-33(28-21-26-8-3-5-11-31(26)35-22-28)37-32-12-6-4-10-30(32)34(40)36-29-15-13-24(14-16-29)17-19-38-20-18-25-7-1-2-9-27(25)23-38/h1-16,21-22H,17-20,23H2,(H,36,40)(H,37,39)
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n/an/a 704n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50375813
PNG
(CHEMBL428402 | XR-9577)
Show SMILES O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
Show InChI InChI=1S/C34H30N4O2/c39-33(28-21-26-8-3-5-11-31(26)35-22-28)37-32-12-6-4-10-30(32)34(40)36-29-15-13-24(14-16-29)17-19-38-20-18-25-7-1-2-9-27(25)23-38/h1-16,21-22H,17-20,23H2,(H,36,40)(H,37,39)
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n/an/a 741n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208604
PNG
(CHEMBL3883929)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(SC)cc1
Show InChI InChI=1S/C24H23N5OS/c1-3-6-17-9-11-18(12-10-17)24(30)25-22-8-5-4-7-21(22)23-26-28-29(27-23)19-13-15-20(31-2)16-14-19/h4-5,7-16H,3,6H2,1-2H3,(H,25,30)
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n/an/a 783n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208608
PNG
(CHEMBL3884305)
Show SMILES CCOc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C23H21N5O3/c1-3-31-19-14-10-17(11-15-19)28-26-22(25-27-28)20-6-4-5-7-21(20)24-23(29)16-8-12-18(30-2)13-9-16/h4-15H,3H2,1-2H3,(H,24,29)
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n/an/a 793n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208601
PNG
(CHEMBL3885212)
Show SMILES COc1ccc(cc1OC)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C22H19N5O3/c1-29-19-13-12-15(14-20(19)30-2)22(28)23-18-11-7-6-10-17(18)21-24-26-27(25-21)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,23,28)
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n/an/a 832n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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n/an/a 1.21E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208619
PNG
(CHEMBL3885456)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(OC)cc1
Show InChI InChI=1S/C22H19N5O3/c1-29-17-11-7-15(8-12-17)22(28)23-20-6-4-3-5-19(20)21-24-26-27(25-21)16-9-13-18(30-2)14-10-16/h3-14H,1-2H3,(H,23,28)
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n/an/a 2.88E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208610
PNG
(CHEMBL3883362)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C23H21N5O4/c1-30-17-11-8-15(9-12-17)23(29)24-19-7-5-4-6-18(19)22-25-27-28(26-22)16-10-13-20(31-2)21(14-16)32-3/h4-14H,1-3H3,(H,24,29)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208618
PNG
(CHEMBL3884050)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)15-12-10-14(11-13-15)20(30)25-18-9-5-4-8-17(18)19-26-28-29(27-19)16-6-2-1-3-7-16/h1-13H,(H,25,30)
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n/an/a 3.63E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in pheophorbide A efflux preincubated for 30 mins foll...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208609
PNG
(CHEMBL3885018)
Show SMILES COc1ccc(cc1OC)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1
Show InChI InChI=1S/C22H19N5O3/c1-29-19-13-12-16(14-20(19)30-2)27-25-21(24-26-27)17-10-6-7-11-18(17)23-22(28)15-8-4-3-5-9-15/h3-14H,1-2H3,(H,23,28)
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n/an/a 4.03E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208615
PNG
(CHEMBL3885364)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(SC)cc1
Show InChI InChI=1S/C22H19N5O2S/c1-29-17-11-7-15(8-12-17)22(28)23-20-6-4-3-5-19(20)21-24-26-27(25-21)16-9-13-18(30-2)14-10-16/h3-14H,1-2H3,(H,23,28)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208618
PNG
(CHEMBL3884050)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C21H14F3N5O/c22-21(23,24)15-12-10-14(11-13-15)20(30)25-18-9-5-4-8-17(18)19-26-28-29(27-19)16-6-2-1-3-7-16/h1-13H,(H,25,30)
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n/an/a 4.39E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208595
PNG
(CHEMBL3883987)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C21H17N5O2/c1-28-17-13-11-15(12-14-17)21(27)22-19-10-6-5-9-18(19)20-23-25-26(24-20)16-7-3-2-4-8-16/h2-14H,1H3,(H,22,27)
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n/an/a 5.47E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208597
PNG
(CHEMBL3883387)
Show SMILES COc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C21H16N6O4/c1-31-15-12-10-14(11-13-15)26-24-20(23-25-26)16-6-2-4-8-18(16)22-21(28)17-7-3-5-9-19(17)27(29)30/h2-13H,1H3,(H,22,28)
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n/an/a 6.20E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208606
PNG
(CHEMBL3883513)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C23H21N5O/c1-2-8-17-13-15-18(16-14-17)23(29)24-21-12-7-6-11-20(21)22-25-27-28(26-22)19-9-4-3-5-10-19/h3-7,9-16H,2,8H2,1H3,(H,24,29)
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n/an/a 8.14E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208603
PNG
(CHEMBL3884853)
Show SMILES [O-][N+](=O)c1cccc(c1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccccc1
Show InChI InChI=1S/C20H14N6O3/c27-20(14-7-6-10-16(13-14)26(28)29)21-18-12-5-4-11-17(18)19-22-24-25(23-19)15-8-2-1-3-9-15/h1-13H,(H,21,27)
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n/an/a 9.40E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208621
PNG
(CHEMBL3885113)
Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C21H16N6O3S/c1-31-15-12-10-14(11-13-15)26-24-20(23-25-26)16-6-2-4-8-18(16)22-21(28)17-7-3-5-9-19(17)27(29)30/h2-13H,1H3,(H,22,28)
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n/an/a 9.78E+3n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208616
PNG
(CHEMBL3884164)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C29H25N5O2/c1-2-8-21-13-15-22(16-14-21)29(35)30-27-12-7-6-11-26(27)28-31-33-34(32-28)23-17-19-25(20-18-23)36-24-9-4-3-5-10-24/h3-7,9-20H,2,8H2,1H3,(H,30,35)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208598
PNG
(CHEMBL3885158)
Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H16N6O3S/c1-31-17-12-10-15(11-13-17)26-24-20(23-25-26)18-4-2-3-5-19(18)22-21(28)14-6-8-16(9-7-14)27(29)30/h2-13H,1H3,(H,22,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208599
PNG
(CHEMBL3885424)
Show SMILES CCCc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(OC(=O)c2ccc(CCC)cc2)cc1
Show InChI InChI=1S/C33H31N5O3/c1-3-7-23-11-15-25(16-12-23)32(39)34-30-10-6-5-9-29(30)31-35-37-38(36-31)27-19-21-28(22-20-27)41-33(40)26-17-13-24(8-4-2)14-18-26/h5-6,9-22H,3-4,7-8H2,1-2H3,(H,34,39)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208607
PNG
(CHEMBL3885198)
Show SMILES CC(C)c1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C24H20F3N5O/c1-15(2)16-9-13-19(14-10-16)32-30-22(29-31-32)20-5-3-4-6-21(20)28-23(33)17-7-11-18(12-8-17)24(25,26)27/h3-15H,1-2H3,(H,28,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208613
PNG
(CHEMBL3885414)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H13ClN6O3/c21-14-7-11-15(12-8-14)26-24-19(23-25-26)17-3-1-2-4-18(17)22-20(28)13-5-9-16(10-6-13)27(29)30/h1-12H,(H,22,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208614
PNG
(CHEMBL3884827)
Show SMILES CSc1ccc(cc1)-n1nnc(n1)-c1ccccc1NC(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H16F3N5OS/c1-32-17-12-10-16(11-13-17)30-28-20(27-29-30)18-4-2-3-5-19(18)26-21(31)14-6-8-15(9-7-14)22(23,24)25/h2-13H,1H3,(H,26,31)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))		BDBM50208593
PNG
(CHEMBL3883933)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C27H21N5O3/c1-34-21-15-11-19(12-16-21)27(33)28-25-10-6-5-9-24(25)26-29-31-32(30-26)20-13-17-23(18-14-20)35-22-7-3-2-4-8-22/h2-18H,1H3,(H,28,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins follo...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208596
PNG
(CHEMBL3884587)
Show SMILES COc1ccc(cc1OC)-n1nnc(n1)-c1ccccc1NC(=O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H18F3N5O3/c1-33-19-12-11-16(13-20(19)34-2)31-29-21(28-30-31)17-5-3-4-6-18(17)27-22(32)14-7-9-15(10-8-14)23(24,25)26/h3-13H,1-2H3,(H,27,32)
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PubMed
n/an/a 1.02E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208600
PNG
(CHEMBL3885031)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1-c1nnn(n1)-c1ccc(cc1)C(C)C
Show InChI InChI=1S/C24H23N5O2/c1-16(2)17-8-12-19(13-9-17)29-27-23(26-28-29)21-6-4-5-7-22(21)25-24(30)18-10-14-20(31-3)15-11-18/h4-16H,1-3H3,(H,25,30)
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n/an/a 1.94E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50208620
PNG
(CHEMBL3884089)
Show SMILES O=C(Nc1ccccc1-c1nnn(n1)-c1ccccc1)c1ccccc1
Show InChI InChI=1S/C20H15N5O/c26-20(15-9-3-1-4-10-15)21-18-14-8-7-13-17(18)19-22-24-25(23-19)16-11-5-2-6-12-16/h1-14H,(H,21,26)
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n/an/a 2.18E+4n/an/an/an/an/an/a



Rheinische Friedrich-Wilhelms-Universit£t Bonn

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcien-AM efflux preincubated for 30 mins followed by calcien-AM addition meas...

Eur J Med Chem 124: 881-895 (2016)


Article DOI: 10.1016/j.ejmech.2016.09.010
BindingDB Entry DOI: 10.7270/Q28P62HT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%