Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Endothelin-1 receptor' and Ligand = 'BDBM50061096'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Endothelin-1 receptor (RAT)	BDBM50061096 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(butane-1...) Show SMILES CCCCS(=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C28H37FN2O7S/c1-4-6-14-39(34,35)31(11-5-2)13-12-30-17-21(19-7-10-24-25(16-19)38-18-37-24)26(28(32)33)27(30)20-8-9-23(36-3)22(29)15-20/h7-10,15-16,21,26-27H,4-6,11-14,17-18H2,1-3H3,(H,32,33)/t21-,26-,27+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
University of Innsbruck Curated by ChEMBL					Assay Description Ability to displace [125I]-ET-1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.				J Med Chem 47: 2750-60 (2004) Article DOI: 10.1021/jm031041j BindingDB Entry DOI: 10.7270/Q26T0M3J
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50061096 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(butane-1...) Show SMILES CCCCS(=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C28H37FN2O7S/c1-4-6-14-39(34,35)31(11-5-2)13-12-30-17-21(19-7-10-24-25(16-19)38-18-37-24)26(28(32)33)27(30)20-8-9-23(36-3)22(29)15-20/h7-10,15-16,21,26-27H,4-6,11-14,17-18H2,1-3H3,(H,32,33)/t21-,26-,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0440	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding assay performed using human Endothelin A receptor (hETA) expressed in chinese hamster ovary cells(CHO).				J Med Chem 40: 3217-27 (1997) Article DOI: 10.1021/jm970101g BindingDB Entry DOI: 10.7270/Q2C24VJR
					More data for this Ligand-Target Pair
Endothelin-1 receptor (RAT)	BDBM50061096 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(butane-1...) Show SMILES CCCCS(=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C28H37FN2O7S/c1-4-6-14-39(34,35)31(11-5-2)13-12-30-17-21(19-7-10-24-25(16-19)38-18-37-24)26(28(32)33)27(30)20-8-9-23(36-3)22(29)15-20/h7-10,15-16,21,26-27H,4-6,11-14,17-18H2,1-3H3,(H,32,33)/t21-,26-,27+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Ability to displace endothelin ([125I]-ET-1) from endothelin A receptor derived from MMQ cells of rodent.				J Med Chem 40: 3217-27 (1997) Article DOI: 10.1021/jm970101g BindingDB Entry DOI: 10.7270/Q2C24VJR
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50061096 ((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(butane-1...) Show SMILES CCCCS(=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C28H37FN2O7S/c1-4-6-14-39(34,35)31(11-5-2)13-12-30-17-21(19-7-10-24-25(16-19)38-18-37-24)26(28(32)33)27(30)20-8-9-23(36-3)22(29)15-20/h7-10,15-16,21,26-27H,4-6,11-14,17-18H2,1-3H3,(H,32,33)/t21-,26-,27+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Ability of the compound to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin A receptor of MMQ cells.				J Med Chem 40: 3217-27 (1997) Article DOI: 10.1021/jm970101g BindingDB Entry DOI: 10.7270/Q2C24VJR
					More data for this Ligand-Target Pair