Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) with Target = 'Endothelin-1 receptor' and Ligand = 'BDBM50124446'
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50124446(5-Isopropyl-pyridine-2-sulfonic acid {2-cyclopropy...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCCCNS(=O)(=O)c1cccs1)C1CC1
Show InChI InChI=1S/C29H33N5O7S3/c1-19(2)21-13-14-24(30-18-21)43(35,36)34-28-26(41-23-9-5-4-8-22(23)39-3)29(33-27(32-28)20-11-12-20)40-16-7-15-31-44(37,38)25-10-6-17-42-25/h4-6,8-10,13-14,17-20,31H,7,11-12,15-16H2,1-3H3,(H,32,33,34)
Affinity DataIC50: 22nMAssay Description:Inhibitory concentration required against [125I]-ET-1 binding to membranes of CHO cells expressing human ETA receptorMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50124446(5-Isopropyl-pyridine-2-sulfonic acid {2-cyclopropy...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCCCNS(=O)(=O)c1cccs1)C1CC1
Show InChI InChI=1S/C29H33N5O7S3/c1-19(2)21-13-14-24(30-18-21)43(35,36)34-28-26(41-23-9-5-4-8-22(23)39-3)29(33-27(32-28)20-11-12-20)40-16-7-15-31-44(37,38)25-10-6-17-42-25/h4-6,8-10,13-14,17-20,31H,7,11-12,15-16H2,1-3H3,(H,32,33,34)
Affinity DataIC50: 22nMAssay Description:Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation countingMore data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50124446(5-Isopropyl-pyridine-2-sulfonic acid {2-cyclopropy...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCCCNS(=O)(=O)c1cccs1)C1CC1
Show InChI InChI=1S/C29H33N5O7S3/c1-19(2)21-13-14-24(30-18-21)43(35,36)34-28-26(41-23-9-5-4-8-22(23)39-3)29(33-27(32-28)20-11-12-20)40-16-7-15-31-44(37,38)25-10-6-17-42-25/h4-6,8-10,13-14,17-20,31H,7,11-12,15-16H2,1-3H3,(H,32,33,34)
Affinity DataIC50: 22nMAssay Description:Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation countingMore data for this Ligand-Target Pair