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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'ATP-dependent translocase ABCB1' and Ligand = 'BDBM50305083'   
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))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
PDB

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Article
PubMed
n/an/a 271n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of sulfasalazine-stimulated ABCB1 ATPase activity (unknown origin) expressed in baculovirus infected Sf9 insect cells using ATP as substra...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112133
BindingDB Entry DOI: 10.7270/Q2MP56XK
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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US Patent
n/an/a>3.00E+4n/an/an/an/a7.437



Millennium Pharmaceuticals, Inc.

US Patent


Assay Description
To determine potency of compounds on inhibition of transporters, bi-directional transport studies are performed in Caco-2 cells (American Type Cultur...


US Patent US9695174 (2017)


BindingDB Entry DOI: 10.7270/Q2DN436B
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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Article
PubMed
n/an/a 8.68E+4n/an/an/an/an/an/a


TBA

Assay Description
Reversal of P-gp-mediated multidrug resistance in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity at 5 uM by measuri...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00246
BindingDB Entry DOI: 10.7270/Q29Z98N9
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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Article
PubMed
n/an/an/an/a 70n/an/an/an/a


TBA

Assay Description
Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus infected Sf9 insect cells using ATP as substrate measured after 1 hr by...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112133
BindingDB Entry DOI: 10.7270/Q2MP56XK
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
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CHEMBL
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Article
PubMed
n/an/an/an/a 943n/an/an/an/a



Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as potentiation of mitoxantrone-induced cytotoxicity after 5 days by MT...


J Med Chem 62: 8578-8608 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00963
BindingDB Entry DOI: 10.7270/Q28S4T5Q
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50305083
PNG
(3-((3S,6S)-6-Isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,...)
Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](CCC(=O)OC(C)(C)C)NC4=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1
PDB

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CHEMBL
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Article
PubMed
n/an/an/an/a 1.06E+3n/an/an/an/a



Hong Kong Polytechnic University

Curated by ChEMBL


Assay Description
Inhibition of P-gp (unknown origin) expressed in human LCC6MDR cells assessed as reversal of paclitaxel resistance after 5 days by MTS/PMS assay


J Med Chem 62: 8578-8608 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00963
BindingDB Entry DOI: 10.7270/Q28S4T5Q
More data for this
Ligand-Target Pair