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Compile Data Set for Download or QSAR

Found 940 hits of ic50 for UniProtKB: P26684   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Endothelin-1 receptor


(RAT)		BDBM50105051
PNG
(CHEMBL112624 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3,(H,31,32,33)
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n/an/a 0.0150n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of 125I-ET1 from ETA receptor in rat A7R5 cells

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


Article DOI: 10.1016/j.bmcl.2016.06.014
BindingDB Entry DOI: 10.7270/Q26113SR
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50105051
PNG
(CHEMBL112624 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)CO)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O5S/c1-18-4-6-19(7-5-18)23-24(33-39(35,36)22-10-8-20(9-11-22)27(2,3)16-34)31-17-32-25(23)37-12-13-38-26-29-14-21(28)15-30-26/h4-11,14-15,17,34H,12-13,16H2,1-3H3,(H,31,32,33)
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n/an/a 0.0150n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of 125I-ET1 from ETA receptor in rat A7R5 cells

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


Article DOI: 10.1016/j.bmcl.2016.06.014
BindingDB Entry DOI: 10.7270/Q26113SR
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143792
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CC(N=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C19H19ClN4O5S2/c1-9-7-10(2)16(13(8-9)11(3)22-26)21-18(25)17-14(5-6-30-17)31(27,28)24-19-15(20)12(4)23-29-19/h5-8,11,24H,1-4H3,(H,21,25)
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n/an/a 0.0200n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143796
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CC(=O)c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H20ClN3O5S2/c1-9-8-10(2)17(15(11(9)3)13(5)25)22-19(26)18-14(6-7-30-18)31(27,28)24-20-16(21)12(4)23-29-20/h6-8,24H,1-5H3,(H,22,26)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50532607
PNG
(CHEMBL4538570)
Show SMILES CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)c2-c2cc3ccccc3s2)nc1
Show InChI InChI=1S/C29H29N5O4S3/c1-29(2,3)20-9-11-22(12-10-20)41(35,36)34-26-25(24-15-19-7-5-6-8-23(19)40-24)27(33-18-32-26)37-13-14-38-28-30-16-21(39-4)17-31-28/h5-12,15-18H,13-14H2,1-4H3,(H,32,33,34)
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n/an/a 0.0260n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of 125I-ET1 from ETA receptor in rat A7R5 cells

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


Article DOI: 10.1016/j.bmcl.2016.06.014
BindingDB Entry DOI: 10.7270/Q26113SR
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50532607
PNG
(CHEMBL4538570)
Show SMILES CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(cc3)C(C)(C)C)c2-c2cc3ccccc3s2)nc1
Show InChI InChI=1S/C29H29N5O4S3/c1-29(2,3)20-9-11-22(12-10-20)41(35,36)34-26-25(24-15-19-7-5-6-8-23(19)40-24)27(33-18-32-26)37-13-14-38-28-30-16-21(39-4)17-31-28/h5-12,15-18H,13-14H2,1-4H3,(H,32,33,34)
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Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Displacement of 125I-ET1 from ETA receptor in rat A7R5 cells

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


Article DOI: 10.1016/j.bmcl.2016.06.014
BindingDB Entry DOI: 10.7270/Q26113SR
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143802
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(=O)C2CC2)c1Cl
Show InChI InChI=1S/C21H20ClN3O5S2/c1-10-8-11(2)17(14(9-10)18(26)13-4-5-13)23-20(27)19-15(6-7-31-19)32(28,29)25-21-16(22)12(3)24-30-21/h6-9,13,25H,4-5H2,1-3H3,(H,23,27)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143797
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2S(C)(=O)=O)c1Cl
Show InChI InChI=1S/C18H18ClN3O6S3/c1-9-7-10(2)15(13(8-9)30(4,24)25)20-17(23)16-12(5-6-29-16)31(26,27)22-18-14(19)11(3)21-28-18/h5-8,22H,1-4H3,(H,20,23)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143786
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CCC(=O)c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C21H22ClN3O5S2/c1-6-14(26)16-12(4)10(2)9-11(3)18(16)23-20(27)19-15(7-8-31-19)32(28,29)25-21-17(22)13(5)24-30-21/h7-9,25H,6H2,1-5H3,(H,23,27)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50070888
PNG
(CHEMBL298725 | Sodium; (Z)-2-benzo[1,2,5]thiadiazo...)
Show SMILES COc1ccc(cc1F)C(=O)C(\Cc1cc(OC)c(OC)c(OC)c1)=C(/C([O-])=O)c1ccc2nsnc2c1
Show InChI InChI=1S/C27H23FN2O7S/c1-34-21-8-6-16(12-18(21)28)25(31)17(9-14-10-22(35-2)26(37-4)23(11-14)36-3)24(27(32)33)15-5-7-19-20(13-15)30-38-29-19/h5-8,10-13H,9H2,1-4H3,(H,32,33)/p-1/b24-17-
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n/an/a 0.0320n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor

Bioorg Med Chem Lett 8: 1771-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TM7BM4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50369954
PNG
(CHEMBL1627023)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(CO)cn1
Show InChI InChI=1S/C28H30N5O5S/c1-19-5-7-21(8-6-19)24-25(33-39(35,36)23-11-9-22(10-12-23)28(2,3)4)31-18-32-26(24)37-13-14-38-27-29-15-20(17-34)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3/q-1
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Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic membrane

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50104995
PNG
(CHEMBL369489 | sodium salt of N-{6-[2-(5-Bromo-pyr...)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H27BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3/q-1
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n/an/a 0.0390n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells

J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50105033
PNG
(CHEMBL112531 | N-{6-[2-(5-Bromo-pyrimidin-2-yloxy)...)
Show SMILES Cc1ccc(cc1)-c1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Br)cn1
Show InChI InChI=1S/C27H28BrN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
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Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
Ability to inhibit specific binding of [125I]- -ET-1 to rat A 10 cells which express endothelin A receptor

J Med Chem 44: 3369-77 (2001)


BindingDB Entry DOI: 10.7270/Q27M08P8
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143783
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CO\N=C(/C)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H21ClN4O5S2/c1-10-8-11(2)17(14(9-10)12(3)23-29-5)22-19(26)18-15(6-7-31-18)32(27,28)25-20-16(21)13(4)24-30-20/h6-9,25H,1-5H3,(H,22,26)/b23-12+
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50061096
PNG
((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
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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


(RAT)		BDBM50143778
PNG
(2-{[3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-t...)
Show SMILES COC(=O)c1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C18H16ClN3O6S2/c1-9-4-5-12(11(8-9)18(24)27-3)20-16(23)15-13(6-7-29-15)30(25,26)22-17-14(19)10(2)21-28-17/h4-8,22H,1-3H3,(H,20,23)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50098777
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C19H18ClN3O5S2/c1-9-7-10(2)16(13(8-9)12(4)24)21-18(25)17-14(5-6-29-17)30(26,27)23-19-15(20)11(3)22-28-19/h5-8,23H,1-4H3,(H,21,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50146613
PNG
(5-{5-[(Z)-3-Benzo[1,3]dioxol-5-yl-3-carboxy-2-(4-m...)
Show SMILES COC(=O)CCCCOc1cc(C\C(C(=O)c2ccc(OC)cc2)=C(\C(O)=O)c2ccc3OCOc3c2)cc(OC)c1OC
Show InChI InChI=1S/C33H34O11/c1-38-23-11-8-21(9-12-23)31(35)24(30(33(36)37)22-10-13-25-26(18-22)44-19-43-25)15-20-16-27(39-2)32(41-4)28(17-20)42-14-6-5-7-29(34)40-3/h8-13,16-18H,5-7,14-15,19H2,1-4H3,(H,36,37)/b30-24-
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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


(RAT)		BDBM50143789
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CC(C)S(=O)(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H22ClN3O6S3/c1-10(2)32(26,27)15-9-11(3)8-12(4)17(15)22-19(25)18-14(6-7-31-18)33(28,29)24-20-16(21)13(5)23-30-20/h6-10,24H,1-5H3,(H,22,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143773
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C)c2C#N)c1Cl
Show InChI InChI=1S/C19H17ClN4O4S2/c1-9-7-10(2)16(13(8-21)11(9)3)22-18(25)17-14(5-6-29-17)30(26,27)24-19-15(20)12(4)23-28-19/h5-7,24H,1-4H3,(H,22,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143801
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CCC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H20ClN3O5S2/c1-5-14(25)13-9-10(2)8-11(3)17(13)22-19(26)18-15(6-7-30-18)31(27,28)24-20-16(21)12(4)23-29-20/h6-9,24H,5H2,1-4H3,(H,22,26)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143785
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CCCS(=O)(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H22ClN3O6S3/c1-5-8-32(26,27)15-10-11(2)9-12(3)17(15)22-19(25)18-14(6-7-31-18)33(28,29)24-20-16(21)13(4)23-30-20/h6-7,9-10,24H,5,8H2,1-4H3,(H,22,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143788
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CN(C)C(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H21ClN4O5S2/c1-10-8-11(2)16(13(9-10)20(27)25(4)5)22-18(26)17-14(6-7-31-17)32(28,29)24-19-15(21)12(3)23-30-19/h6-9,24H,1-5H3,(H,22,26)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50106408
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H37FN2O6/c1-4-6-12-31(13-7-5-2)26(33)17-32-16-21(19-8-11-24-25(15-19)38-18-37-24)27(29(34)35)28(32)20-9-10-23(36-3)22(30)14-20/h8-11,14-15,21,27-28H,4-7,12-13,16-18H2,1-3H3,(H,34,35)/t21-,27-,28+/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against endothelin A receptor in MMQ cells in rat

J Med Chem 44: 3978-84 (2001)


BindingDB Entry DOI: 10.7270/Q2JS9PR2
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50105027
PNG
(CHEMBL176272 | sodium salt of 4-tert-Butyl-N-{6-[2...)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(Cl)cn1
Show InChI InChI=1S/C27H27ClN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3/q-1
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Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells

J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143787
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2-c2ncco2)c1Cl
Show InChI InChI=1S/C20H17ClN4O5S2/c1-10-8-11(2)16(13(9-10)19-22-5-6-29-19)23-18(26)17-14(4-7-31-17)32(27,28)25-20-15(21)12(3)24-30-20/h4-9,25H,1-3H3,(H,23,26)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143780
PNG
(3-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-thiophene-...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C)c2C#N)c1C
Show InChI InChI=1S/C20H20N4O4S2/c1-10-8-11(2)17(15(9-21)12(10)3)22-19(25)18-16(6-7-29-18)30(26,27)24-20-13(4)14(5)23-28-20/h6-8,24H,1-5H3,(H,22,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143793
PNG
(3-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-thiophene-...)
Show SMILES CC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50051007
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human Endothelin A receptor

J Med Chem 44: 3978-84 (2001)


BindingDB Entry DOI: 10.7270/Q2JS9PR2
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143794
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2Cl)c1Cl
Show InChI InChI=1S/C17H15Cl2N3O4S2/c1-8-6-9(2)14(11(18)7-8)20-16(23)15-12(4-5-27-15)28(24,25)22-17-13(19)10(3)21-26-17/h4-7,22H,1-3H3,(H,20,23)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50061086
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-{2-[(3-chloro...)
Show SMILES CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CCCCl
Show InChI InChI=1S/C27H34ClFN2O7S/c1-3-10-31(39(34,35)13-4-9-28)12-11-30-16-20(18-5-8-23-24(15-18)38-17-37-23)25(27(32)33)26(30)19-6-7-22(36-2)21(29)14-19/h5-8,14-15,20,25-26H,3-4,9-13,16-17H2,1-2H3,(H,32,33)/t20-,25-,26+/m1/s1
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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


(RAT)		BDBM50061096
PNG
((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
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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


(RAT)		BDBM50143774
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(=O)CS(C)(=O)=O)c1Cl
Show InChI InChI=1S/C20H20ClN3O7S3/c1-10-7-11(2)17(13(8-10)14(25)9-33(4,27)28)22-19(26)18-15(5-6-32-18)34(29,30)24-20-16(21)12(3)23-31-20/h5-8,24H,9H2,1-4H3,(H,22,26)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50106403
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(OC)c1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O7/c1-5-7-13-31(14-8-6-2)27(33)18-32-17-22(20-9-12-24-26(15-20)39-19-38-24)28(30(34)35)29(32)21-10-11-23(36-3)25(16-21)37-4/h9-12,15-16,22,28-29H,5-8,13-14,17-19H2,1-4H3,(H,34,35)/t22-,28-,29+/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against endothelin A receptor in MMQ cells in rat

J Med Chem 44: 3978-84 (2001)


BindingDB Entry DOI: 10.7270/Q2JS9PR2
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143772
PNG
(2-{[3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-t...)
Show SMILES CC(C)OC(=O)c1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H20ClN3O6S2/c1-10(2)29-20(26)13-9-11(3)5-6-14(13)22-18(25)17-15(7-8-31-17)32(27,28)24-19-16(21)12(4)23-30-19/h5-10,24H,1-4H3,(H,22,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50146606
PNG
((Z)-2-Benzo[1,3]dioxol-5-yl-4-(4-methoxy-phenyl)-4...)
Show SMILES CCOc1cc(C\C(C(=O)c2ccc(OC)cc2)=C(\C(O)=O)c2ccc3OCOc3c2)cc(OCC)c1OCC
Show InChI InChI=1S/C31H32O9/c1-5-36-26-15-19(16-27(37-6-2)30(26)38-7-3)14-23(29(32)20-8-11-22(35-4)12-9-20)28(31(33)34)21-10-13-24-25(17-21)40-18-39-24/h8-13,15-17H,5-7,14,18H2,1-4H3,(H,33,34)/b28-23-
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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


(RAT)		BDBM50106400
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(C)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O5/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(22-12-13-24-25(16-22)36-19-35-24)27(29(33)34)28(31)21-10-8-20(3)9-11-21/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
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n/an/a 0.120n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against endothelin A receptor in MMQ cells in rat

J Med Chem 44: 3978-84 (2001)


BindingDB Entry DOI: 10.7270/Q2JS9PR2
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143790
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(N)=O)c1Cl
Show InChI InChI=1S/C18H17ClN4O5S2/c1-8-6-9(2)14(11(7-8)16(20)24)21-17(25)15-12(4-5-29-15)30(26,27)23-18-13(19)10(3)22-28-18/h4-7,23H,1-3H3,(H2,20,24)(H,21,25)
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n/an/a 0.140n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50098772
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C)c1Cl
Show InChI InChI=1S/C18H18ClN3O4S2/c1-9-7-10(2)15(11(3)8-9)20-17(23)16-13(5-6-27-16)28(24,25)22-18-14(19)12(4)21-26-18/h5-8,22H,1-4H3,(H,20,23)
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n/an/a 0.150n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50106402
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(CC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O5/c1-4-7-15-31(16-8-5-2)27(33)19-32-18-24(23-13-14-25-26(17-23)37-20-36-25)28(30(34)35)29(32)22-11-9-21(6-3)10-12-22/h9-14,17,24,28-29H,4-8,15-16,18-20H2,1-3H3,(H,34,35)/t24-,28-,29+/m1/s1
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n/an/a 0.170n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against endothelin A receptor in MMQ cells in rat

J Med Chem 44: 3978-84 (2001)


BindingDB Entry DOI: 10.7270/Q2JS9PR2
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50112678
PNG
((R)-2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-meth...)
Show SMILES COc1ccc(cc1)C1=C([C@H](Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:9|
Show InChI InChI=1S/C27H24O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)/t26-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/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


(RAT)		BDBM50112678
PNG
((R)-2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-meth...)
Show SMILES COc1ccc(cc1)C1=C([C@H](Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:9|
Show InChI InChI=1S/C27H24O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)/t26-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells

J Med Chem 45: 2041-55 (2002)


BindingDB Entry DOI: 10.7270/Q24J0DGM
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50112678
PNG
((R)-2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-meth...)
Show SMILES COc1ccc(cc1)C1=C([C@H](Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:9|
Show InChI InChI=1S/C27H24O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)/t26-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Centre Hospitalier Universitaire Vaudois (CHUV)

Curated by ChEMBL


Assay Description
Displacement of [125I]ET-1 from ET-A receptor in RASMC incubated for 60 mins

J Med Chem 59: 8168-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01781
BindingDB Entry DOI: 10.7270/Q22N55RM
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50112738
PNG
(2-Benzo[1,3]dioxol-5-yl-6-isopropoxy-4-(4-methoxy-...)
Show SMILES COc1ccc(OC2=C(C(Oc3ccc(OC(C)C)cc23)c2ccc3OCOc3c2)C(O)=O)cc1 |t:7|
Show InChI InChI=1S/C27H24O8/c1-15(2)33-19-9-11-21-20(13-19)26(34-18-7-5-17(30-3)6-8-18)24(27(28)29)25(35-21)16-4-10-22-23(12-16)32-14-31-22/h4-13,15,25H,14H2,1-3H3,(H,28,29)
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n/an/a 0.210n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells

J Med Chem 45: 2041-55 (2002)


BindingDB Entry DOI: 10.7270/Q24J0DGM
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143781
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-5-met...)
Show SMILES CC(=O)c1cc(C)cc(C)c1NC(=O)c1sc(C)cc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H20ClN3O5S2/c1-9-6-10(2)17(14(7-9)13(5)25)22-19(26)18-15(8-11(3)30-18)31(27,28)24-20-16(21)12(4)23-29-20/h6-8,24H,1-5H3,(H,22,26)
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n/an/a 0.210n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50061099
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(3-fluoro-4-m...)
Show SMILES CCCN(CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1)S(=O)(=O)CC(C)C
Show InChI InChI=1S/C28H37FN2O7S/c1-5-10-31(39(34,35)16-18(2)3)12-11-30-15-21(19-6-9-24-25(14-19)38-17-37-24)26(28(32)33)27(30)20-7-8-23(36-4)22(29)13-20/h6-9,13-14,18,21,26-27H,5,10-12,15-17H2,1-4H3,(H,32,33)/t21-,26-,27+/m1/s1
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n/an/a 0.210n/an/an/an/an/an/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


(RAT)		BDBM50050975
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-propy...)
Show SMILES CCCCN(CCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H36N2O6/c1-4-6-14-29(13-5-2)25(31)17-30-16-22(20-9-12-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-7-10-21(34-3)11-8-19/h7-12,15,22,26-27H,4-6,13-14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against the Endothelin A receptor of rat MMQ cells

J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50143777
PNG
(CHEMBL61425 | TAK-044 | {(2S,5S,8S,11R,14R,17S)-14...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](CC(=O)N2CCN(CC2)c2ccccc2)NC(=O)[C@@H](CC([O-])=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1cccs1
Show InChI InChI=1S/C45H53N9O11S/c1-25(2)19-30-40(60)47-31(20-26-24-46-29-12-7-6-11-28(26)29)41(61)49-33(22-37(56)57)43(63)48-32(21-36(55)54-16-14-53(15-17-54)27-9-4-3-5-10-27)42(62)50-34(23-38(58)59)44(64)52-39(45(65)51-30)35-13-8-18-66-35/h3-13,18,24-25,30-34,39,46H,14-17,19-23H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,56,57)(H,58,59)/p-2/t30-,31+,32-,33+,34-,39+/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.

J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50104987
PNG
(CHEMBL367445 | sodium salt of 4-tert-Butyl-N-{6-[2...)
Show SMILES Cc1ccc(cc1)-c1c([N-]S(=O)(=O)c2ccc(cc2)C(C)(C)C)ncnc1OCCOc1ncc(cn1)-c1cccs1
Show InChI InChI=1S/C31H30N5O4S2/c1-21-7-9-22(10-8-21)27-28(36-42(37,38)25-13-11-24(12-14-25)31(2,3)4)34-20-35-29(27)39-15-16-40-30-32-18-23(19-33-30)26-6-5-17-41-26/h5-14,17-20H,15-16H2,1-4H3/q-1
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n/an/a 0.25n/an/an/an/an/an/a



Tanabe Seiyaku Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells

J Med Chem 44: 3355-68 (2001)


BindingDB Entry DOI: 10.7270/Q2QN662B
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50112662
PNG
(2-Benzo[1,3]dioxol-5-yl-4-butylsulfanyl-6-isopropo...)
Show SMILES CCCCSC1=C(C(Oc2ccc(OC(C)C)cc12)c1ccc2OCOc2c1)C(O)=O |t:5|
Show InChI InChI=1S/C24H26O6S/c1-4-5-10-31-23-17-12-16(29-14(2)3)7-9-18(17)30-22(21(23)24(25)26)15-6-8-19-20(11-15)28-13-27-19/h6-9,11-12,14,22H,4-5,10,13H2,1-3H3,(H,25,26)
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n/an/a 0.270n/an/an/an/an/an/a



Shionogi & Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by inhibition of [125I]-ET-1 binding in rat aorta smooth muscle cells

J Med Chem 45: 2041-55 (2002)


BindingDB Entry DOI: 10.7270/Q24J0DGM
More data for this
Ligand-Target Pair
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