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BDBM50088381 ADL 8-2698::ALVIMOPAN::Alvimopan::Entereg

SMILES: C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1

InChI Key: InChIKey=UPNUIXSCZBYVBB-JVFUWBCBSA-N

Data: 3 KI  11 IC50

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 14 hits for monomerid = 50088381   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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0.316n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes


Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
BindingDB Entry DOI: 10.7270/Q2WD430K
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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5n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes


Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
BindingDB Entry DOI: 10.7270/Q2WD430K
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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5n/an/an/an/an/an/an/an/a



Theravance Biopharma US, Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1 cell membranes


Bioorg Med Chem Lett 27: 2926-2930 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.092
BindingDB Entry DOI: 10.7270/Q2WD430K
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 7.94E+5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assay


J Pharmacol Toxicol Methods 70: 246-54 (2014)


Article DOI: 10.1016/j.vascn.2014.07.002
BindingDB Entry DOI: 10.7270/Q2J104W7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 6.31E+7n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using I...


J Pharmacol Toxicol Methods 70: 246-54 (2014)


Article DOI: 10.1016/j.vascn.2014.07.002
BindingDB Entry DOI: 10.7270/Q2J104W7
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 2.51E+5n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of slow delayed inward rectifying potassium current (Iks) in Chinese Hamster Ovary (CHO) cells transfected with KCNQ1 / Kv1.7 / KvLQT1 and...


J Pharmacol Toxicol Methods 70: 246-54 (2014)


Article DOI: 10.1016/j.vascn.2014.07.002
BindingDB Entry DOI: 10.7270/Q2J104W7
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Alkem Laboratories Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAM...


J Med Chem 60: 6733-6750 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00643
BindingDB Entry DOI: 10.7270/Q2VT1VK0
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 5.01E+3n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using I...


J Pharmacol Toxicol Methods 70: 246-54 (2014)


Article DOI: 10.1016/j.vascn.2014.07.002
BindingDB Entry DOI: 10.7270/Q2J104W7
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 2


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Multidrug resistance-associated protein 4


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Alkem Laboratories Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human MOR expressed in HEK293T cells assessed as reduction in DAMGO-induced inhibition of forskolin-stimulated cAM...


J Med Chem 60: 6733-6750 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00643
BindingDB Entry DOI: 10.7270/Q2VT1VK0
More data for this
Ligand-Target Pair
Voltage-gated potassium channel beta subunit Mink/subunit Kv7.1


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 5.01E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform


J Pharmacol Toxicol Methods 70: 246-54 (2014)


Article DOI: 10.1016/j.vascn.2014.07.002
BindingDB Entry DOI: 10.7270/Q2J104W7
More data for this
Ligand-Target Pair
Bile salt export pump


(Homo sapiens (Human))
BDBM50088381
PNG
(ADL 8-2698 | ALVIMOPAN | Alvimopan | Entereg)
Show SMILES C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1
Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
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n/an/a 1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair