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PubMed code 20731360

Compile data set for download or QSAR
Found 6 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))		BDBM50326928
PNG
((2S,4R)-tert-butyl 4-(benzyloxy)-2-(((S)-6-(benzyl...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H51N3O7/c1-34(2,3)44-31(39)30(19-13-14-20-36-32(40)43-25-27-17-11-8-12-18-27)37-22-28-21-29(42-24-26-15-9-7-10-16-26)23-38(28)33(41)45-35(4,5)6/h7-12,15-18,28-30,37H,13-14,19-25H2,1-6H3,(H,36,40)/t28-,29+,30-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326930
PNG
((2S,4R)-tert-butyl 4-(benzyloxy)-2-((S)-6-(benzylo...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OCc1ccccc1 |r|
Show InChI InChI=1S/C35H49N3O8/c1-34(2,3)45-31(40)28(19-13-14-20-36-32(41)44-24-26-17-11-8-12-18-26)37-30(39)29-21-27(43-23-25-15-9-7-10-16-25)22-38(29)33(42)46-35(4,5)6/h7-12,15-18,27-29H,13-14,19-24H2,1-6H3,(H,36,41)(H,37,39)/t27-,28+,29+/m1/s1
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n/an/a 730n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326931
PNG
((2S,4R)-tert-butyl 2-((S)-6-(benzyloxycarbonylamin...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OCC1CCCCC1 |r|
Show InChI InChI=1S/C35H55N3O8/c1-34(2,3)45-31(40)28(19-13-14-20-36-32(41)44-24-26-17-11-8-12-18-26)37-30(39)29-21-27(43-23-25-15-9-7-10-16-25)22-38(29)33(42)46-35(4,5)6/h8,11-12,17-18,25,27-29H,7,9-10,13-16,19-24H2,1-6H3,(H,36,41)(H,37,39)/t27-,28+,29+/m1/s1
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n/an/a 1.13E+3n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326927
PNG
((S)-tert-butyl 2-((S)-4-(benzyloxy)-2-(tert-butoxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C34H47N3O9/c1-33(2,3)45-30(40)26(19-13-14-20-35-31(41)44-23-25-17-11-8-12-18-25)36-29(39)27(37-32(42)46-34(4,5)6)21-28(38)43-22-24-15-9-7-10-16-24/h7-12,15-18,26-27H,13-14,19-23H2,1-6H3,(H,35,41)(H,36,39)(H,37,42)/t26-,27-/m0/s1
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n/an/a 1.41E+3n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326926
PNG
((5S)-tert-butyl 5-(tert-butoxycarbonylamino)-6-(4-...)
Show SMILES CC(C)(C)OC(=O)CC(C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H43NO8S/c1-29(2,3)38-22-17-15-21(16-18-22)19-24(32-28(35)40-31(7,8)9)27(34)25(20-26(33)39-30(4,5)6)41(36,37)23-13-11-10-12-14-23/h10-18,24-25H,19-20H2,1-9H3,(H,32,35)/t24-,25?/m0/s1
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n/an/a 1.55E+3n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50326929
PNG
((2S,4R)-tert-butyl 2-((S)-6-(benzyloxycarbonylamin...)
Show SMILES CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OC(=O)C1CCCCC1 |r|
Show InChI InChI=1S/C35H53N3O9/c1-34(2,3)46-31(41)27(19-13-14-20-36-32(42)44-23-24-15-9-7-10-16-24)37-29(39)28-21-26(22-38(28)33(43)47-35(4,5)6)45-30(40)25-17-11-8-12-18-25/h7,9-10,15-16,25-28H,8,11-14,17-23H2,1-6H3,(H,36,42)(H,37,39)/t26-,27+,28+/m1/s1
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n/an/a 1.68E+3n/an/an/an/an/an/a



UMR 5086 CNRS

Curated by ChEMBL


Assay Description
Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry

J Med Chem 53: 6720-9 (2010)


Article DOI: 10.1021/jm100839w
BindingDB Entry DOI: 10.7270/Q22N52GS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%