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PubMed code 24613626

Compile data set for download or QSAR
Found 21 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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009280
PNG
(CHEMBL3233494)
Show SMILES COc1cc2C\C(=C/C=C/c3ccc(cc3)N(C)C)C(=O)c2cc1OC
Show InChI InChI=1S/C22H23NO3/c1-23(2)18-10-8-15(9-11-18)6-5-7-16-12-17-13-20(25-3)21(26-4)14-19(17)22(16)24/h5-11,13-14H,12H2,1-4H3/b6-5+,16-7+
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n/an/a 40n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009293
PNG
(CHEMBL3233505)
Show SMILES COc1cc(\C=C\C=C\C(=O)c2cccc(c2)C(=O)\C=C\C=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Show InChI InChI=1S/C34H34O8/c1-37-29-18-23(19-30(38-2)33(29)41-5)12-7-9-16-27(35)25-14-11-15-26(22-25)28(36)17-10-8-13-24-20-31(39-3)34(42-6)32(21-24)40-4/h7-22H,1-6H3/b12-7+,13-8+,16-9+,17-10+
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n/an/a 60n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009290
PNG
(CHEMBL3233503)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)\C=C\c1cccc(\C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)c1
Show InChI InChI=1S/C30H30O8/c1-33-25-15-21(16-26(34-2)29(25)37-5)23(31)12-10-19-8-7-9-20(14-19)11-13-24(32)22-17-27(35-3)30(38-6)28(18-22)36-4/h7-18H,1-6H3/b12-10+,13-11+
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n/an/a 120n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009279
PNG
(CHEMBL2220507)
Show SMILES COc1cc2C\C(=C/c3ccc(cc3)N(C)C)C(=O)c2cc1OC
Show InChI InChI=1S/C20H21NO3/c1-21(2)16-7-5-13(6-8-16)9-15-10-14-11-18(23-3)19(24-4)12-17(14)20(15)22/h5-9,11-12H,10H2,1-4H3/b15-9+
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n/an/a 130n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009282
PNG
(CHEMBL3233496)
Show SMILES COc1cc2CC\C(=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H26O6/c1-26-19-13-17-10-9-16(23(25)18(17)14-20(19)27-2)8-6-7-15-11-21(28-3)24(30-5)22(12-15)29-4/h6-8,11-14H,9-10H2,1-5H3/b7-6+,16-8+
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n/an/a 140n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009292
PNG
(CHEMBL3233504)
Show SMILES COc1cc(\C=C\C(=O)c2cccc(c2)C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Show InChI InChI=1S/C30H30O8/c1-33-25-14-19(15-26(34-2)29(25)37-5)10-12-23(31)21-8-7-9-22(18-21)24(32)13-11-20-16-27(35-3)30(38-6)28(17-20)36-4/h7-18H,1-6H3/b12-10+,13-11+
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n/an/a 140n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009289
PNG
(CHEMBL3233502)
Show SMILES COc1ccc(cc1OC)C(=O)\C=C\c1cccc(\C=C\C(=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C28H26O6/c1-31-25-14-10-21(17-27(25)33-3)23(29)12-8-19-6-5-7-20(16-19)9-13-24(30)22-11-15-26(32-2)28(18-22)34-4/h5-18H,1-4H3/b12-8+,13-9+
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n/an/a 140n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009277
PNG
(CHEMBL3233492)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)\C=C\c1ccccc1SC
Show InChI InChI=1S/C19H20O4S/c1-21-16-11-14(12-17(22-2)19(16)23-3)15(20)10-9-13-7-5-6-8-18(13)24-4/h5-12H,1-4H3/b10-9+
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n/an/a 650n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009278
PNG
(CHEMBL3233493)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)\C=C\C=C\c1ccccc1SC
Show InChI InChI=1S/C21H22O4S/c1-23-18-13-16(14-19(24-2)21(18)25-3)17(22)11-7-5-9-15-10-6-8-12-20(15)26-4/h5-14H,1-4H3/b9-5+,11-7+
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n/an/a 870n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009284
PNG
(CHEMBL3233497)
Show SMILES COc1ccc2C\C(=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c2c1
Show InChI InChI=1S/C22H22O5/c1-24-17-9-8-15-12-16(21(23)18(15)13-17)7-5-6-14-10-19(25-2)22(27-4)20(11-14)26-3/h5-11,13H,12H2,1-4H3/b6-5+,16-7+
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n/an/a 1.15E+3n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009275
PNG
(CHEMBL3233220)
Show SMILES COc1ccccc1\C=C\C=C\C(=O)c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C21H22O5/c1-23-18-12-8-6-10-15(18)9-5-7-11-17(22)16-13-19(24-2)21(26-4)20(14-16)25-3/h5-14H,1-4H3/b9-5+,11-7+
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n/an/a 1.38E+3n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009283
PNG
(CHEMBL3233017)
Show SMILES COc1ccc2C(=O)\C(CCc2c1)=C\C=C\c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C23H24O5/c1-25-18-10-11-19-17(14-18)9-8-16(22(19)24)7-5-6-15-12-20(26-2)23(28-4)21(13-15)27-3/h5-7,10-14H,8-9H2,1-4H3/b6-5+,16-7+
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n/an/a 1.74E+3n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009286
PNG
(CHEMBL3233499)
Show SMILES COc1cc(\C=C\C=C2/Cc3ccc(OC)c(OC)c3C2=O)ccc1O
Show InChI InChI=1S/C21H20O5/c1-24-17-10-8-14-12-15(20(23)19(14)21(17)26-3)6-4-5-13-7-9-16(22)18(11-13)25-2/h4-11,22H,12H2,1-3H3/b5-4+,15-6+
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n/an/a 2.33E+3n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009285
PNG
(CHEMBL3233498)
Show SMILES COc1ccc2C\C(=C/C=C/c3cc(OC)c(OC)c(OC)c3)C(=O)c2c1OC
Show InChI InChI=1S/C23H24O6/c1-25-17-10-9-15-13-16(21(24)20(15)23(17)29-5)8-6-7-14-11-18(26-2)22(28-4)19(12-14)27-3/h6-12H,13H2,1-5H3/b7-6+,16-8+
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n/an/a 2.63E+3n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009274
PNG
(CHEMBL3233219)
Show SMILES COc1ccc(cc1OC)C(=O)\C=C\c1ccc(OC)c2ccccc12
Show InChI InChI=1S/C22H20O4/c1-24-20-12-9-15(17-6-4-5-7-18(17)20)8-11-19(23)16-10-13-21(25-2)22(14-16)26-3/h4-14H,1-3H3/b11-8+
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n/an/a 2.75E+3n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009281
PNG
(CHEMBL3233495)
Show SMILES COc1ccc2C(=O)\C(CCc2c1)=C\c1ccc2ccccc2c1
Show InChI InChI=1S/C22H18O2/c1-24-20-10-11-21-18(14-20)8-9-19(22(21)23)13-15-6-7-16-4-2-3-5-17(16)12-15/h2-7,10-14H,8-9H2,1H3/b19-13+
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n/an/a 3.55E+3n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009287
PNG
(CHEMBL3233500)
Show SMILES COc1ccc2C(=O)\C(Cc2c1)=C\C=C\c1ccccc1OC
Show InChI InChI=1S/C20H18O3/c1-22-17-10-11-18-16(13-17)12-15(20(18)21)8-5-7-14-6-3-4-9-19(14)23-2/h3-11,13H,12H2,1-2H3/b7-5+,15-8+
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n/an/a 3.89E+3n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009273
PNG
(CHEMBL3233218)
Show SMILES COc1ccccc1C(=O)\C=C\c1c(C)cc(C)cc1C
Show InChI InChI=1S/C19H20O2/c1-13-11-14(2)16(15(3)12-13)9-10-18(20)17-7-5-6-8-19(17)21-4/h5-12H,1-4H3/b10-9+
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n/an/a 8.51E+3n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009276
PNG
(CHEMBL3233491)
Show SMILES COc1ccccc1\C=C\C=C\C(=O)c1cc(OC)c(O)c(OC)c1
Show InChI InChI=1S/C20H20O5/c1-23-17-11-7-5-9-14(17)8-4-6-10-16(21)15-12-18(24-2)20(22)19(13-15)25-3/h4-13,22H,1-3H3/b8-4+,10-6+
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n/an/a 1.20E+4n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009294
PNG
(CHEMBL3233506)
Show SMILES COC(=O)C1=C(O)\C(CCC1)=C\C=C\c1ccccc1OC |c:4|
Show InChI InChI=1S/C18H20O4/c1-21-16-12-4-3-7-13(16)8-5-9-14-10-6-11-15(17(14)19)18(20)22-2/h3-5,7-9,12,19H,6,10-11H2,1-2H3/b8-5+,14-9+
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n/an/a 2.04E+4n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50009288
PNG
(CHEMBL3233501)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)\C=C\c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C19H18O6/c1-23-16-10-14(11-17(24-2)18(16)25-3)15(20)9-6-12-4-7-13(8-5-12)19(21)22/h4-11H,1-3H3,(H,21,22)/b9-6+
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.41E+5n/an/an/an/an/an/a



Medical University Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-gp-mediated daunorubicin efflux in human CCRF-CEM/VCR1000 cells measured within 1 hr by FACS flow cytometry


Bioorg Med Chem 22: 2311-9 (2014)


Article DOI: 10.1016/j.bmc.2014.02.005
BindingDB Entry DOI: 10.7270/Q2668FPX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%