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BDBM50146710 (S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3,3-diphenyl-propionic acid::AMBRISENTAN::CHEMBL1111::Letairis

SMILES: COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1

InChI Key: InChIKey=OUJTZYPIHDYQMC-LJQANCHMSA-N

Data: 14 IC50  2 EC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50146710   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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PubMed
n/an/a 21.7n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...


J Med Chem 47: 2776-95 (2004)


Article DOI: 10.1021/jm031115r
BindingDB Entry DOI: 10.7270/Q2Z89BVT
More data for this
Ligand-Target Pair
Endothelin receptor, ET-A/ET-B


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 195n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting


Bioorg Med Chem Lett 26: 3381-94 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.014
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 1.00E+6n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of transient outward potassium current (Ito) current in Chinese Hamster Ovary (CHO) K1 cells expressing human Kv4.3 measured using IonWork...


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
Voltage-gated potassium channel subunit Kv4.3


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/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 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
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/an/an/a 3.16E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/an/an/a 3.16E+4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 1.26E+6n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of fast sodium current (INa) in Chinese Hamster Ovary (CHO) K1 cells transfected with human Nav1.5 measured using IonWorks Quattro automat...


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
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 2.51E+6n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of long-lasting type calcium current (hICa) in Chinese Hamster Ovary (CHO) cells expressing hCav1.2 measured using IonWorks Quattro automa...


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))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 7.94E+6n/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
Voltage-gated potassium channel beta subunit Mink/subunit Kv7.1


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 5.01E+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 expressing hKvLQT1/hminK measured using Ion...


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))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 5.01E+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
Voltage-gated potassium channel beta subunit Mink/subunit Kv7.1


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 6.31E+4n/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
Endothelin receptor, ET-A/ET-B


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting


Bioorg Med Chem Lett 26: 3381-94 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.014
More data for this
Ligand-Target Pair
Endothelin receptor, ET-A/ET-B


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 195n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting


Bioorg Med Chem Lett 26: 3381-94 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.014
More data for this
Ligand-Target Pair
Endothelin receptor, ET-A/ET-B


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting


Bioorg Med Chem Lett 26: 3381-94 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.014
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50146710
PNG
((S)-2-(4,6-Dimethyl-pyrimidin-2-yloxy)-3-methoxy-3...)
Show SMILES COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 1.19E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...


J Med Chem 47: 2776-95 (2004)


Article DOI: 10.1021/jm031115r
BindingDB Entry DOI: 10.7270/Q2Z89BVT
More data for this
Ligand-Target Pair