Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50005847   

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 (Homo sapiens (Human))	BDBM50041617 ((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...) Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	0.430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50041616 ((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-ph...) Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C27H26O6/c1-3-12-31-19-9-10-20-21(14-19)24(16-4-7-18(30-2)8-5-16)26(27(28)29)25(20)17-6-11-22-23(13-17)33-15-32-22/h4-11,13-14,24-26H,3,12,15H2,1-2H3,(H,28,29)/t24-,25+,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11.3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin receptor type B (Homo sapiens (Human))	BDBM50041617 ((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...) Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	14.7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50041622 ((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-5-hydroxy-3-(4-...) Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(O)cc12)c1ccc2OCOc2c1)C(O)=O Show InChI InChI=1S/C24H20O6/c1-28-16-6-2-13(3-7-16)21-18-11-15(25)5-8-17(18)22(23(21)24(26)27)14-4-9-19-20(10-14)30-12-29-19/h2-11,21-23,25H,12H2,1H3,(H,26,27)/t21-,22+,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50041618 ((1R,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-ph...) Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](c2ccccc12)c1ccc2OCOc2c1)C(O)=O Show InChI InChI=1S/C24H20O5/c1-27-16-9-6-14(7-10-16)21-17-4-2-3-5-18(17)22(23(21)24(25)26)15-8-11-19-20(12-15)29-13-28-19/h2-12,21-23H,13H2,1H3,(H,25,26)/t21-,22+,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50041621 ((1R,2R,3S)-1,3-Bis-(4-methoxy-phenyl)-indan-2-carb...) Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccccc12)c1ccc(OC)cc1)C(O)=O Show InChI InChI=1S/C24H22O4/c1-27-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(23(21)24(25)26)16-9-13-18(28-2)14-10-16/h3-14,21-23H,1-2H3,(H,25,26)/t21-,22+,23+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	422	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin receptor type B (Homo sapiens (Human))	BDBM50041622 ((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-5-hydroxy-3-(4-...) Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(O)cc12)c1ccc2OCOc2c1)C(O)=O Show InChI InChI=1S/C24H20O6/c1-28-16-6-2-13(3-7-16)21-18-11-15(25)5-8-17(18)22(23(21)24(26)27)14-4-9-19-20(10-14)30-12-29-19/h2-11,21-23,25H,12H2,1H3,(H,26,27)/t21-,22+,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	483	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin receptor type B (Homo sapiens (Human))	BDBM50041618 ((1R,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-ph...) Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](c2ccccc12)c1ccc2OCOc2c1)C(O)=O Show InChI InChI=1S/C24H20O5/c1-27-16-9-6-14(7-10-16)21-17-4-2-3-5-18(17)22(23(21)24(25)26)15-8-11-19-20(12-15)29-13-28-19/h2-12,21-23H,13H2,1H3,(H,25,26)/t21-,22+,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	757	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin receptor type B (Homo sapiens (Human))	BDBM50041616 ((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-ph...) Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C27H26O6/c1-3-12-31-19-9-10-20-21(14-19)24(16-4-7-18(30-2)8-5-16)26(27(28)29)25(20)17-6-11-22-23(13-17)33-15-32-22/h4-11,13-14,24-26H,3,12,15H2,1-2H3,(H,28,29)/t24-,25+,26+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.04E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin receptor type B (Homo sapiens (Human))	BDBM50041621 ((1R,2R,3S)-1,3-Bis-(4-methoxy-phenyl)-indan-2-carb...) Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccccc12)c1ccc(OC)cc1)C(O)=O Show InChI InChI=1S/C24H22O4/c1-27-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(23(21)24(25)26)16-9-13-18(28-2)14-10-16/h3-14,21-23H,1-2H3,(H,25,26)/t21-,22+,23+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.44E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50041619 ((1S,2S,3R)-1-(4-Methoxy-phenyl)-3-phenyl-indan-2-c...) Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](c2ccccc12)c1ccccc1)C(O)=O Show InChI InChI=1S/C23H20O3/c1-26-17-13-11-16(12-14-17)21-19-10-6-5-9-18(19)20(22(21)23(24)25)15-7-3-2-4-8-15/h2-14,20-22H,1H3,(H,24,25)/t20-,21+,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human Endothelin A receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50041620 ((1R,2R,3S)-1,3-Diphenyl-indan-2-carboxylic acid | ...) Show SMILES OC(=O)[C@H]1[C@@H](c2ccccc2[C@@H]1c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H18O2/c23-22(24)21-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(21)16-11-5-2-6-12-16/h1-14,19-21H,(H,23,24)/t19-,20+,21+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.12E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin receptor type B (Homo sapiens (Human))	BDBM50041620 ((1R,2R,3S)-1,3-Diphenyl-indan-2-carboxylic acid | ...) Show SMILES OC(=O)[C@H]1[C@@H](c2ccccc2[C@@H]1c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H18O2/c23-22(24)21-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(21)16-11-5-2-6-12-16/h1-14,19-21H,(H,23,24)/t19-,20+,21+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair
Endothelin receptor type B (Homo sapiens (Human))	BDBM50041619 ((1S,2S,3R)-1-(4-Methoxy-phenyl)-3-phenyl-indan-2-c...) Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](c2ccccc12)c1ccccc1)C(O)=O Show InChI InChI=1S/C23H20O3/c1-26-17-13-11-16(12-14-17)21-19-10-6-5-9-18(19)20(22(21)23(24)25)15-7-3-2-4-8-15/h2-14,20-22H,1H3,(H,24,25)/t20-,21+,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SmithKline Beecham Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor				J Med Chem 37: 1553-7 (1994) BindingDB Entry DOI: 10.7270/Q2154G2V
					More data for this Ligand-Target Pair