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PubMed code 19819706

Compile data set for download or QSAR
Found 16 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))		BDBM50304586
PNG
((R,S)-N-[2-Benzoyl-4-[N-(phenylsulfonyl)phenyl-sul...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(cc1C(=O)c1ccccc1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H36N4O6S2/c1-40-24-26-41(27-25-40)36(29-14-6-2-7-15-29)38(44)39-35-23-22-31(28-34(35)37(43)30-16-8-3-9-17-30)42(49(45,46)32-18-10-4-11-19-32)50(47,48)33-20-12-5-13-21-33/h2-23,28,36H,24-27H2,1H3,(H,39,44)
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n/an/an/an/a 40n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304593
PNG
(CHEMBL595686 | N-(2-benzoyl-4-(3,3-diisopropylurei...)
Show SMILES CC(C)N(C(C)C)C(=O)Nc1ccc(NC(=O)C(N2CCN(C)CC2)c2ccccc2)c(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C33H41N5O3/c1-23(2)38(24(3)4)33(41)34-27-16-17-29(28(22-27)31(39)26-14-10-7-11-15-26)35-32(40)30(25-12-8-6-9-13-25)37-20-18-36(5)19-21-37/h6-17,22-24,30H,18-21H2,1-5H3,(H,34,41)(H,35,40)
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n/an/an/an/a 460n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304596
PNG
(CHEMBL594910 | N-(2-Benzoyl-4-phenylacetylaminophe...)
Show SMILES CN1CCN(CC(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2C(=O)c2ccccc2)CC1
Show InChI InChI=1S/C29H32N4O3/c1-32-16-18-33(19-17-32)21-28(35)31-26-14-13-24(20-25(26)29(36)23-10-6-3-7-11-23)30-27(34)15-12-22-8-4-2-5-9-22/h2-11,13-14,20H,12,15-19,21H2,1H3,(H,30,34)(H,31,35)
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n/an/an/an/a 2.23E+3n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304592
PNG
((R,S)-N-(2-Benzoyl-4-pivaloylaminophenyl)-2-(4-met...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H36N4O3/c1-31(2,3)30(38)32-24-15-16-26(25(21-24)28(36)23-13-9-6-10-14-23)33-29(37)27(22-11-7-5-8-12-22)35-19-17-34(4)18-20-35/h5-16,21,27H,17-20H2,1-4H3,(H,32,38)(H,33,37)
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n/an/an/an/a 390n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304598
PNG
(CHEMBL595511 | N-(3-benzoyl-4-(2-(4-methylpiperazi...)
Show SMILES CC1CCN(CC1)C(=O)Nc1ccc(NC(=O)C(N2CCN(C)CC2)c2ccccc2)c(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C33H39N5O3/c1-24-15-17-38(18-16-24)33(41)34-27-13-14-29(28(23-27)31(39)26-11-7-4-8-12-26)35-32(40)30(25-9-5-3-6-10-25)37-21-19-36(2)20-22-37/h3-14,23-24,30H,15-22H2,1-2H3,(H,34,41)(H,35,40)
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n/an/an/an/a 4.97E+3n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304599
PNG
((R,S)-N-(2-Benzoyl-4-nicotinoylaminophenyl)-2-(4-m...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(NC(=O)c2cccnc2)cc1C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H31N5O3/c1-36-17-19-37(20-18-36)29(23-9-4-2-5-10-23)32(40)35-28-15-14-26(34-31(39)25-13-8-16-33-22-25)21-27(28)30(38)24-11-6-3-7-12-24/h2-16,21-22,29H,17-20H2,1H3,(H,34,39)(H,35,40)
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n/an/an/an/a 5.12E+3n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304601
PNG
((R,S)-N-[2-Benzoyl-4-(methylsulfamoyl)phenyl]-2-(4...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(NS(C)(=O)=O)cc1C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H30N4O4S/c1-30-15-17-31(18-16-30)25(20-9-5-3-6-10-20)27(33)28-24-14-13-22(29-36(2,34)35)19-23(24)26(32)21-11-7-4-8-12-21/h3-14,19,25,29H,15-18H2,1-2H3,(H,28,33)
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n/an/an/an/a 1.55E+4n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304588
PNG
((R,S)-N-[2-Benzoyl-4-(3-phenylpropionyl)aminopheny...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C35H36N4O3/c1-38-21-23-39(24-22-38)33(27-13-7-3-8-14-27)35(42)37-31-19-18-29(25-30(31)34(41)28-15-9-4-10-16-28)36-32(40)20-17-26-11-5-2-6-12-26/h2-16,18-19,25,33H,17,20-24H2,1H3,(H,36,40)(H,37,42)
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n/an/an/an/a 60n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304587
PNG
((R,S)-N-(2-Benzoyl-4-[2-naphthoylamino)phenyl]-2-(...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H34N4O3/c1-40-20-22-41(23-21-40)34(27-11-4-2-5-12-27)37(44)39-33-19-18-31(25-32(33)35(42)28-13-6-3-7-14-28)38-36(43)30-17-16-26-10-8-9-15-29(26)24-30/h2-19,24-25,34H,20-23H2,1H3,(H,38,43)(H,39,44)
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n/an/an/an/a 40n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304594
PNG
(CHEMBL593831 | N-[2-Benzoyl-4-(2-naphthoylamino)ph...)
Show SMILES CN1CCN(CC(=O)Nc2ccc(NC(=O)c3ccc4ccccc4c3)cc2C(=O)c2ccccc2)CC1
Show InChI InChI=1S/C31H30N4O3/c1-34-15-17-35(18-16-34)21-29(36)33-28-14-13-26(20-27(28)30(37)23-8-3-2-4-9-23)32-31(38)25-12-11-22-7-5-6-10-24(22)19-25/h2-14,19-20H,15-18,21H2,1H3,(H,32,38)(H,33,36)
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n/an/an/an/a 480n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304591
PNG
((R,S)-N-(2-Benzoyl-4-phenylacetylaminophenyl)-2-(4...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C34H34N4O3/c1-37-19-21-38(22-20-37)32(26-13-7-3-8-14-26)34(41)36-30-18-17-28(35-31(39)23-25-11-5-2-6-12-25)24-29(30)33(40)27-15-9-4-10-16-27/h2-18,24,32H,19-23H2,1H3,(H,35,39)(H,36,41)
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n/an/an/an/a 360n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304590
PNG
((R,S)-N-(2-Benzoyl-4-benzoylaminophenyl)-2-(4-meth...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H32N4O3/c1-36-19-21-37(22-20-36)30(24-11-5-2-6-12-24)33(40)35-29-18-17-27(34-32(39)26-15-9-4-10-16-26)23-28(29)31(38)25-13-7-3-8-14-25/h2-18,23,30H,19-22H2,1H3,(H,34,39)(H,35,40)
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n/an/an/an/a 240n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304595
PNG
((R,S)-N-[2-Benzoyl-4-(phenylsulfamoyl)phenyl]-2-(4...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H32N4O4S/c1-35-19-21-36(22-20-35)30(24-11-5-2-6-12-24)32(38)33-29-18-17-26(34-41(39,40)27-15-9-4-10-16-27)23-28(29)31(37)25-13-7-3-8-14-25/h2-18,23,30,34H,19-22H2,1H3,(H,33,38)
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n/an/an/an/a 890n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304597
PNG
((R,S)-N-(2-Benzoyl-4-propanoylaminophenyl)-2-(4-me...)
Show SMILES CCC(=O)Nc1ccc(NC(=O)C(N2CCN(C)CC2)c2ccccc2)c(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C29H32N4O3/c1-3-26(34)30-23-14-15-25(24(20-23)28(35)22-12-8-5-9-13-22)31-29(36)27(21-10-6-4-7-11-21)33-18-16-32(2)17-19-33/h4-15,20,27H,3,16-19H2,1-2H3,(H,30,34)(H,31,36)
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n/an/an/an/a 3.30E+3n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304600
PNG
((R,S)-N-(4-Acetylamino-2-benzoylphenyl)-2-(4-methy...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(NC(C)=O)cc1C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N4O3/c1-20(33)29-23-13-14-25(24(19-23)27(34)22-11-7-4-8-12-22)30-28(35)26(21-9-5-3-6-10-21)32-17-15-31(2)16-18-32/h3-14,19,26H,15-18H2,1-2H3,(H,29,33)(H,30,35)
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n/an/an/an/a 6.29E+3n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50304589
PNG
((R,S)-N-(2-Benzoyl-4-(1-naphthoylamino)phenyl)-2-(...)
Show SMILES CN1CCN(CC1)C(C(=O)Nc1ccc(NC(=O)c2cccc3ccccc23)cc1C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C37H34N4O3/c1-40-21-23-41(24-22-40)34(27-12-4-2-5-13-27)37(44)39-33-20-19-29(25-32(33)35(42)28-14-6-3-7-15-28)38-36(43)31-18-10-16-26-11-8-9-17-30(26)31/h2-20,25,34H,21-24H2,1H3,(H,38,43)(H,39,44)
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n/an/an/an/a 230n/an/an/an/a



Philipps-Universit£t Marburg

Curated by ChEMBL


Assay Description
Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis

Bioorg Med Chem 17: 7690-7 (2009)


Article DOI: 10.1016/j.bmc.2009.09.043
BindingDB Entry DOI: 10.7270/Q2319W02
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%