BDBM50061101 4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide::4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide::BOSENTAN::CHEMBL957::p-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide

SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1

InChI Key InChIKey=GJPICJJJRGTNOD-UHFFFAOYSA-N

Data  8 KI  35 IC50  3 EC50

PDB links: 1 PDB ID matches this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 47 hits for monomerid = 50061101   

TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataKi:  6.5nMAssay Description:Ability of the compound to displace endothelin ([125I]-ET-1) from human Endothelin A receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin-1 receptor(RAT)
Encysive Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataKi:  6.5nMAssay Description:Binding affinity towards Endothelin A receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataKi:  8nMAssay Description:Inhibitory activity against human endothelin A receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataKi:  80nMAssay Description:Inhibitory activity against human endothelin B receptor expressed in CHO cellsMore data for this Ligand-Target Pair
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataKi:  102nMMore data for this Ligand-Target Pair
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataKi:  134nMMore data for this Ligand-Target Pair
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataKi:  340nMAssay Description:Ability of the compound to displace endothelin ([125I]-ET-1) from human Endothelin B receptorMore data for this Ligand-Target Pair
TargetBile salt export pump(Rattus norvegicus)
University Of Zurich

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataKi:  1.20E+4nMAssay Description:TP_TRANSPORTER: inhibition of Taurocholate uptake in membrane vesicle from Bsep-expressing Sf9-cellMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
National Institutes Of Health Chemical Genomics Center

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataEC50:  1.26E+4nMAssay Description:Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile salt export pump(Homo sapiens (Human))
Astrazeneca

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  3.81E+4nMAssay Description:Inhibition of human BSEP expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate uptakeMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile salt export pump(Rattus norvegicus)
University Of Zurich

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  3.06E+4nMAssay Description:Inhibition of Sprague-Dawley rat Bsep expressed in plasma membrane vesicles of Sf21 cells assessed as inhibition of ATP-dependent [3H]taurocholate up...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  150nMAssay Description:Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptorMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  45nMAssay Description:Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells after 2 hrs by TopCount analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  202nMAssay Description:Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells after 2 hrs by TopCount analysisMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  4.70nMAssay Description:Binding affinity to human ETA receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  95nMAssay Description:Binding affinity to human ETB receptorMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  80nMMore data for this Ligand-Target Pair
In DepthDetails
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  80nMAssay Description:Evaluation for functional inhibitory potency prevention of ET-1 induced constriction of rat aortic rings (ETA receptors)More data for this Ligand-Target Pair
In DepthDetails Article
TargetBile salt export pump(Homo sapiens (Human))
Astrazeneca

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  2.90E+4nMAssay Description:Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell membrane vesicles assessed as reduction in ATP or AMP-dependent [3H]-...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile salt export pump(Homo sapiens (Human))
Astrazeneca

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  2.20E+4nMAssay Description:Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile salt export pump(Homo sapiens (Human))
Astrazeneca

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50: <2.53E+4nMAssay Description:Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 3(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  4.20E+4nMAssay Description:Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-binding cassette sub-family C member 4(Homo sapiens (Human))
Amgen

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  2.20E+4nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetBile salt export pump(Homo sapiens (Human))
Astrazeneca

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  2.30E+4nMAssay 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 ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  1.00E+3nMAssay Description:Antagonist activity at ETB receptor (unknown origin) assessed as effect on G protein-mediated smooth muscle contractionMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  1.59E+3nMAssay Description:Antagonist activity at ETA receptor (unknown origin) assessed as increase in G protein-mediated vasoconstrictionMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  150nMAssay Description:Displacement of radioligand from ETB receptor in human placenta cell membranesMore data for this Ligand-Target Pair
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  150nMAssay Description:Displacement of radioligand from ETB receptor in human placenta cell membranesMore data for this Ligand-Target Pair
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  202nMAssay Description:Displacement of 125I-ET1 from human placenta ETB receptorMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  45nMAssay Description:Displacement of 125I-ET1 from human smooth muscle ETA receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  45nMAssay Description:Displacement of 125I-ET1 from human smooth muscle ETA receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  80nMAssay Description:Displacement of radioligand from ETA receptor (unknown origin) expressed in fall armyworm sf9 cell membranesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  202nMAssay Description:Displacement of 125I-ET1 from human placenta ETB receptorMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  80nMAssay Description:Displacement of radioligand from ETA receptor (unknown origin) expressed in fall armyworm sf9 cell membranesMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  202nMAssay Description:Antagonist activity at ET-B receptor (unknown origin)More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  45nMAssay Description:Antagonist activity at ET-A receptor (unknown origin)More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSodium/bile acid cotransporter(Homo sapiens (Human))
Southwest Jiaotong University

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  3.00E+7nMAssay Description:Inhibition of NTCP in human hepatocytes assessed as reduction in Na+-dependent [3H]taurocholate uptake measured at 45s following compound addition by...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetDeoxyhypusine synthase(Homo sapiens)
China Medical University

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  6.08E+4nMAssay Description:Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
National Institutes Of Health Chemical Genomics Center

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataEC50:  1.41E+4nMAssay Description:Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysisMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetNuclear receptor subfamily 1 group I member 2(Homo sapiens (Human))
National Institutes Of Health Chemical Genomics Center

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataEC50:  8.90E+3nMAssay Description:Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin-1 receptor(RAT)
Encysive Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  4.70nMAssay Description:Displacement of [125I]ET-1 from rat ETA receptor after 1 hr by Lowry methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin receptor type B(RAT)
Southeast University

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  95nMAssay Description:Displacement of [125I]ET-1 from rat ETB receptor after 1 hr by Lowry methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  40nMAssay Description:In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETA receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin receptor type B(Homo sapiens (Human))
Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  280nMAssay Description:In vitro inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETB receptorMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Sus scrofa)
Tanabe Seiyaku

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  7.5nMAssay Description:In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  80nMAssay Description:Receptor binding affinity was determined against [125I]ET1 with recombinant human ETA receptor, expressed in baculovirus-infected Sf9 cellsMore data for this Ligand-Target Pair
In DepthDetails Article
TargetEndothelin-1 receptor(Homo sapiens (Human))
Abbott Laboratories

Curated by ChEMBL
LigandPNGBDBM50061101(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Affinity DataIC50:  8.90nMAssay Description:Antagonist activity at human endothelin receptor subtype A expressed in CHO-K1 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed