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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50004260   
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-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480837
PNG
(CHEMBL573373)
Show SMILES CSc1nc(N)c2c(C)c(C)sc2n1
Show InChI InChI=1S/C9H11N3S2/c1-4-5(2)14-8-6(4)7(10)11-9(12-8)13-3/h1-3H3,(H2,10,11,12)
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n/an/an/an/a 1.31E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480857
PNG
(CHEMBL582890)
Show SMILES CCOC(=O)CSc1nc(N)c2cc(OC)c(OC)cc2n1
Show InChI InChI=1S/C14H17N3O4S/c1-4-21-12(18)7-22-14-16-9-6-11(20-3)10(19-2)5-8(9)13(15)17-14/h5-6H,4,7H2,1-3H3,(H2,15,16,17)
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n/an/an/an/a 1.21E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480839
PNG
(CHEMBL572801)
Show SMILES Cc1sc2nc(SCC(=O)c3ccccc3)nc(N)c2c1C
Show InChI InChI=1S/C16H15N3OS2/c1-9-10(2)22-15-13(9)14(17)18-16(19-15)21-8-12(20)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,17,18,19)
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n/an/an/an/a 1.31E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50354361
PNG
(CHEMBL575039 | GNF-PF-2787)
Show SMILES CSc1nc(N)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C11H13N3S2/c1-15-11-13-9(12)8-6-4-2-3-5-7(6)16-10(8)14-11/h2-5H2,1H3,(H2,12,13,14)
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Article
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n/an/an/an/a 2.65E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480840
PNG
(CHEMBL572576)
Show SMILES CCOC(=O)CSc1nc(N)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C14H17N3O2S2/c1-2-19-10(18)7-20-14-16-12(15)11-8-5-3-4-6-9(8)21-13(11)17-14/h2-7H2,1H3,(H2,15,16,17)
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n/an/an/an/a 2.24E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480841
PNG
(CHEBI:1263 | CHEMBL584140)
Show SMILES Nc1nc(SCCc2ccccc2)nc2sc3CCCCc3c12
Show InChI InChI=1S/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)
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KEGG
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n/an/an/an/a 1.02E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480842
PNG
(CHEMBL575236)
Show SMILES Nc1nc(SC(C(O)=O)c2ccccc2)nc2sc3CCCCc3c12
Show InChI InChI=1S/C18H17N3O2S2/c19-15-13-11-8-4-5-9-12(11)24-16(13)21-18(20-15)25-14(17(22)23)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H,22,23)(H2,19,20,21)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480843
PNG
(CHEMBL575455)
Show SMILES CCOC(=O)CSc1nc(N)c2c3CCCc3sc2n1
Show InChI InChI=1S/C13H15N3O2S2/c1-2-18-9(17)6-19-13-15-11(14)10-7-4-3-5-8(7)20-12(10)16-13/h2-6H2,1H3,(H2,14,15,16)
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n/an/an/an/a 4.15E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480844
PNG
(CHEMBL573023)
Show SMILES CCOC(=O)CSc1nc(N)c2c3CCOCc3sc2n1
Show InChI InChI=1S/C13H15N3O3S2/c1-2-19-9(17)6-20-13-15-11(14)10-7-3-4-18-5-8(7)21-12(10)16-13/h2-6H2,1H3,(H2,14,15,16)
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n/an/an/an/a 1.55E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480845
PNG
(CHEMBL573940)
Show SMILES CCOC(=O)CSc1nc(N)c2c3CCN(Cc4ccccc4)Cc3sc2n1
Show InChI InChI=1S/C20H22N4O2S2/c1-2-26-16(25)12-27-20-22-18(21)17-14-8-9-24(10-13-6-4-3-5-7-13)11-15(14)28-19(17)23-20/h3-7H,2,8-12H2,1H3,(H2,21,22,23)
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n/an/an/an/a 640n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480846
PNG
(CHEMBL584572)
Show SMILES CCOC(=O)CSc1nc(N)c2ccccc2n1
Show InChI InChI=1S/C12H13N3O2S/c1-2-17-10(16)7-18-12-14-9-6-4-3-5-8(9)11(13)15-12/h3-6H,2,7H2,1H3,(H2,13,14,15)
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n/an/an/an/a 3.98E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480847
PNG
(CHEMBL582864)
Show SMILES COc1cc2nc(SCCc3ccccc3)nc(N)c2cc1OC
Show InChI InChI=1S/C18H19N3O2S/c1-22-15-10-13-14(11-16(15)23-2)20-18(21-17(13)19)24-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21)
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n/an/an/an/a 1.52E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480848
PNG
(CHEMBL573943)
Show SMILES CCOC(=O)CSc1nc(N)c2c(C)c(C)sc2n1
Show InChI InChI=1S/C12H15N3O2S2/c1-4-17-8(16)5-18-12-14-10(13)9-6(2)7(3)19-11(9)15-12/h4-5H2,1-3H3,(H2,13,14,15)
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n/an/an/an/a 900n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480849
PNG
(CHEMBL582915)
Show SMILES Cc1sc2nc(SC(C(O)=O)c3ccccc3)nc(N)c2c1C
Show InChI InChI=1S/C16H15N3O2S2/c1-8-9(2)22-14-11(8)13(17)18-16(19-14)23-12(15(20)21)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,20,21)(H2,17,18,19)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480850
PNG
(CHEMBL575668)
Show SMILES Nc1nc(SCCc2ccccc2)nc2sc3CCCc3c12
Show InChI InChI=1S/C17H17N3S2/c18-15-14-12-7-4-8-13(12)22-16(14)20-17(19-15)21-10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,18,19,20)
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n/an/an/an/a 970n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480851
PNG
(CHEMBL572575)
Show SMILES Nc1nc(SCCO)nc2sc3CCCCc3c12
Show InChI InChI=1S/C12H15N3OS2/c13-10-9-7-3-1-2-4-8(7)18-11(9)15-12(14-10)17-6-5-16/h16H,1-6H2,(H2,13,14,15)
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n/an/an/an/a 1.92E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480852
PNG
(CHEMBL573419)
Show SMILES CCSc1nc(N)c2c(C)c(C)sc2n1
Show InChI InChI=1S/C10H13N3S2/c1-4-14-10-12-8(11)7-5(2)6(3)15-9(7)13-10/h4H2,1-3H3,(H2,11,12,13)
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n/an/an/an/a 4.59E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480853
PNG
(CHEMBL573009)
Show SMILES Nc1nc(SCC(=O)c2ccccc2)nc2sc3CCCCc3c12
Show InChI InChI=1S/C18H17N3OS2/c19-16-15-12-8-4-5-9-14(12)24-17(15)21-18(20-16)23-10-13(22)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,19,20,21)
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n/an/an/an/a 640n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480854
PNG
(CHEMBL583181)
Show SMILES Nc1nc(SCCc2ccccc2)nc2sc3COCCc3c12
Show InChI InChI=1S/C17H17N3OS2/c18-15-14-12-6-8-21-10-13(12)23-16(14)20-17(19-15)22-9-7-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,18,19,20)
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n/an/an/an/a 560n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480855
PNG
(CHEMBL573233)
Show SMILES Nc1nc(SCCc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C16H15N3S/c17-15-13-8-4-5-9-14(13)18-16(19-15)20-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,18,19)
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n/an/an/an/a 1.10E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480856
PNG
(CHEMBL575044)
Show SMILES CCSc1nc(N)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C12H15N3S2/c1-2-16-12-14-10(13)9-7-5-3-4-6-8(7)17-11(9)15-12/h2-6H2,1H3,(H2,13,14,15)
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n/an/an/an/a 460n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480838
PNG
(CHEMBL574166)
Show SMILES Cc1sc2nc(SCCc3ccccc3)nc(N)c2c1C
Show InChI InChI=1S/C16H17N3S2/c1-10-11(2)21-15-13(10)14(17)18-16(19-15)20-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,17,18,19)
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UniChem
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n/an/an/an/a 2.25E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair