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BDBM50420186 ZOSUQUIDAR::ZOSUQUIDAR TRIHYDROCHLORIDE

SMILES: O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F

InChI Key: InChIKey=IHOVFYSQUDPMCN-DBEBIPAYSA-N

Data: 8 IC50  1 Kd

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50420186   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/an/a 73n/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: binding in membrane vesicle from CEM/VLB100 cells


J Pharmacol Exp Ther 290: 854-62 (1999)


BindingDB Entry DOI: 10.7270/Q2G1623R
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) (Digoxin: 5 uM) in Caco-2 cells


Drug Metab Dispos 28: 655-60 (2000)


BindingDB Entry DOI: 10.7270/Q2959JTX
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Nelfinavir transepithelial transport (basal to apical) (Nelfinavir: 0.02 uM) in Caco-2 cells


Drug Metab Dispos 28: 655-60 (2000)


BindingDB Entry DOI: 10.7270/Q2959JTX
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Indinavir transepithelial transport (basal to apical) (Indinavir: 0.05 uM) in Caco-2 cells


Drug Metab Dispos 28: 655-60 (2000)


BindingDB Entry DOI: 10.7270/Q2959JTX
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/a 3.49E+3n/an/an/an/an/an/a



Key Laboratory of Molecular Pharmacology and Drug Evaluation (Yantai University)

Curated by ChEMBL


Assay Description
Reversal of P-gp-mediated drug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50...


Eur J Med Chem 161: 364-377 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.033
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/a 59n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis


J Med Chem 55: 3261-73 (2012)


Article DOI: 10.1021/jm201705f
BindingDB Entry DOI: 10.7270/Q2ZP48ZK
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



University of Heidelberg

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: cell accumulation of calcein in L-MDR1 cells


J Pharmacol Exp Ther 305: 197-204 (2003)


Article DOI: 10.1124/jpet.102.046532
BindingDB Entry DOI: 10.7270/Q2445QCR
More data for this
Ligand-Target Pair
Multidrug resistance protein 1/Multidrug resistance associated protein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/a 1.23E+4n/an/an/an/an/an/a



Key Laboratory of Molecular Pharmacology and Drug Evaluation (Yantai University)

Curated by ChEMBL


Assay Description
Reversal of P-gp-mediated drug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50...


Eur J Med Chem 161: 364-377 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.033
More data for this
Ligand-Target Pair
P-glycoprotein 1


(Homo sapiens (Human))
BDBM50420186
PNG
(ZOSUQUIDAR | ZOSUQUIDAR TRIHYDROCHLORIDE)
Show SMILES O[C@@H](COc1cccc2ncccc12)CN1CCN(CC1)[C@@H]1c2ccccc2[C@@H]2[C@H](c3ccccc13)C2(F)F
Show InChI InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Indinavir transepithelial transport (basal to apical) (Indinavir: 0.05 uM) in Caco-2 cells


Drug Metab Dispos 28: 655-60 (2000)


BindingDB Entry DOI: 10.7270/Q2959JTX
More data for this
Ligand-Target Pair