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PubMed code 24773054

Compile data set for download or QSAR
Found 11 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))
BDBM50015306
PNG
(CHEMBL3263842)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)Nc1ccccc1C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H31N3O6S/c1-18(2)26(34-29(36)20-15-24(38-3)28(40-5)25(16-20)39-4)31-33-23(17-41-31)30(37)32-22-14-10-9-13-21(22)27(35)19-11-7-6-8-12-19/h6-18,26H,1-5H3,(H,32,37)(H,34,36)/t26-/m0/s1
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n/an/a 720n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Displacement of [125I]IAPP from ABCB1 (unknown origin) expressed in High Five insect cell membrane at >5 uM preincubated for 10 mins by autoradiograp...


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015306
PNG
(CHEMBL3263842)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)Nc1ccccc1C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H31N3O6S/c1-18(2)26(34-29(36)20-15-24(38-3)28(40-5)25(16-20)39-4)31-33-23(17-41-31)30(37)32-22-14-10-9-13-21(22)27(35)19-11-7-6-8-12-19/h6-18,26H,1-5H3,(H,32,37)(H,34,36)/t26-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cyto...


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015307
PNG
(CHEMBL3263820)
Show SMILES CCOC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C |r|
Show InChI InChI=1S/C31H44N6O6S3/c1-11-42-29(40)20-14-46-27(34-20)22(16(4)5)36-24(38)18-12-44-26(32-18)21(15(2)3)35-25(39)19-13-45-28(33-19)23(17(6)7)37-30(41)43-31(8,9)10/h12-17,21-23H,11H2,1-10H3,(H,35,39)(H,36,38)(H,37,41)/t21-,22-,23-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human P-gp


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015308
PNG
(CHEMBL3263844)
Show SMILES CC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc1n2)C(C)C)C(C)C |r|
Show InChI InChI=1S/C24H30N6O3S3/c1-10(2)16-22-25-14(7-34-22)20(32)29-18(12(5)6)24-27-15(9-36-24)21(33)30-17(11(3)4)23-26-13(8-35-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human P-gp


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015307
PNG
(CHEMBL3263820)
Show SMILES CCOC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C |r|
Show InChI InChI=1S/C31H44N6O6S3/c1-11-42-29(40)20-14-46-27(34-20)22(16(4)5)36-24(38)18-12-44-26(32-18)21(15(2)3)35-25(39)19-13-45-28(33-19)23(17(6)7)37-30(41)43-31(8,9)10/h12-17,21-23H,11H2,1-10H3,(H,35,39)(H,36,38)(H,37,41)/t21-,22-,23-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cyto...


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015309
PNG
(CHEMBL3263821)
Show SMILES COc1ccc(cc1)C(C)NC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C |r|
Show InChI InChI=1S/C30H41N5O5S2/c1-16(2)23(27-32-21(14-41-27)25(36)31-18(5)19-10-12-20(39-9)13-11-19)34-26(37)22-15-42-28(33-22)24(17(3)4)35-29(38)40-30(6,7)8/h10-18,23-24H,1-9H3,(H,31,36)(H,34,37)(H,35,38)/t18?,23-,24-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cyto...


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015310
PNG
(CHEMBL3263822)
Show SMILES COc1ccc(CNC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)c(OC)c1 |r|
Show InChI InChI=1S/C30H41N5O6S2/c1-16(2)23(27-32-20(14-42-27)25(36)31-13-18-10-11-19(39-8)12-22(18)40-9)34-26(37)21-15-43-28(33-21)24(17(3)4)35-29(38)41-30(5,6)7/h10-12,14-17,23-24H,13H2,1-9H3,(H,31,36)(H,34,37)(H,35,38)/t23-,24-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cyto...


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015311
PNG
(CHEMBL3263827)
Show SMILES COc1ccc(NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)c(OC)c1 |r|
Show InChI InChI=1S/C29H39N5O6S2/c1-15(2)22(26-31-19(13-41-26)24(35)30-18-11-10-17(38-8)12-21(18)39-9)33-25(36)20-14-42-27(32-20)23(16(3)4)34-28(37)40-29(5,6)7/h10-16,22-23H,1-9H3,(H,30,35)(H,33,36)(H,34,37)/t22-,23-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cyto...


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015312
PNG
(CHEMBL3263828)
Show SMILES COc1cc(NC(=O)c2csc(n2)[C@@H](NC(=O)c2csc(n2)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)cc(OC)c1OC |r|
Show InChI InChI=1S/C30H41N5O7S2/c1-15(2)22(34-26(37)19-14-44-28(33-19)23(16(3)4)35-29(38)42-30(5,6)7)27-32-18(13-43-27)25(36)31-17-11-20(39-8)24(41-10)21(12-17)40-9/h11-16,22-23H,1-10H3,(H,31,36)(H,34,37)(H,35,38)/t22-,23-/m0/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cyto...


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015313
PNG
(CHEMBL3263829)
Show SMILES CCOC(=O)c1csc(n1)[C@@H](NC(=O)c1csc(n1)[C@@H](NC(=O)c1ccc(OC)c(OC)c1)C(C)C)C(C)C |r|
Show InChI InChI=1S/C27H34N4O6S2/c1-8-37-27(34)18-13-39-26(29-18)22(15(4)5)31-24(33)17-12-38-25(28-17)21(14(2)3)30-23(32)16-9-10-19(35-6)20(11-16)36-7/h9-15,21-22H,8H2,1-7H3,(H,30,32)(H,31,33)/t21-,22-/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of human wild type P-gp expressed in BacMam virus infected human HeLa cells assessed as calcein-AM accumulation after 10 mins by flow cyto...


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015306
PNG
(CHEMBL3263842)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)Nc1ccccc1C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H31N3O6S/c1-18(2)26(34-29(36)20-15-24(38-3)28(40-5)25(16-20)39-4)31-33-23(17-41-31)30(37)32-22-14-10-9-13-21(22)27(35)19-11-7-6-8-12-19/h6-18,26H,1-5H3,(H,32,37)(H,34,36)/t26-/m0/s1
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n/an/an/an/a 27n/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Stimulation of ATPase activity of ABCB1 (unknown origin) expressed in High Five insect cell membrane assessed as ATP hydrolysis


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%