Compile Data Set for Download or QSAR
Found 103 Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50014734
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146652((S)-[(S)-1-(2,6-Difluoro-benzyl)-2-oxo-5-phenyl-2,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)cccc3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H26F2N4O4/c1-18-15-19(2)35-29(34-18)40-27(28(38)39)30(20-9-4-3-5-10-20)22-11-6-7-14-25(22)36(26(37)16-33-30)17-21-23(31)12-8-13-24(21)32/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1
Affinity DataIC50: 1.10nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146717((S)-[(S)-1-(2-Chloro-6-fluoro-benzyl)-2-oxo-5-phen...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)cccc3Cl)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H26ClFN4O4/c1-18-15-19(2)35-29(34-18)40-27(28(38)39)30(20-9-4-3-5-10-20)22-11-6-7-14-25(22)36(26(37)16-33-30)17-21-23(31)12-8-13-24(21)32/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1
Affinity DataIC50: 1.40nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146737((S)-[(S)-1-(2,6-Dichloro-benzyl)-2-oxo-5-phenyl-2,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H26Cl2N4O4/c1-18-15-19(2)35-29(34-18)40-27(28(38)39)30(20-9-4-3-5-10-20)22-11-6-7-14-25(22)36(26(37)16-33-30)17-21-23(31)12-8-13-24(21)32/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1
Affinity DataIC50: 1.80nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146743((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)ccc(F)c3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H25F3N4O4/c1-17-14-18(2)36-29(35-17)41-27(28(39)40)30(19-8-4-3-5-9-19)21-10-6-7-11-24(21)37(25(38)15-34-30)16-20-22(31)12-13-23(32)26(20)33/h3-14,27,34H,15-16H2,1-2H3,(H,39,40)/t27-,30+/m1/s1
Affinity DataIC50: 2.40nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146683((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H25F3N4O4/c1-17-12-18(2)36-29(35-17)41-27(28(39)40)30(19-8-4-3-5-9-19)22-10-6-7-11-25(22)37(26(38)15-34-30)16-21-23(32)13-20(31)14-24(21)33/h3-14,27,34H,15-16H2,1-2H3,(H,39,40)/t27-,30+/m1/s1
Affinity DataIC50: 2.5nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146730((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccc(OC(F)(F)F)cc3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C31H27F3N4O5/c1-19-16-20(2)37-29(36-19)42-27(28(40)41)30(22-8-4-3-5-9-22)24-10-6-7-11-25(24)38(26(39)17-35-30)18-21-12-14-23(15-13-21)43-31(32,33)34/h3-16,27,35H,17-18H2,1-2H3,(H,40,41)/t27-,30+/m1/s1
Affinity DataIC50: 2.5nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146734((S)-[(S)-5-Biphenyl-3-yl-1-(4-methoxy-benzyl)-2-ox...)
Show SMILES COc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2cccc(c2)-c2ccccc2)cc1
Show InChI InChI=1S/C37H34N4O5/c1-24-20-25(2)40-36(39-24)46-34(35(43)44)37(29-13-9-12-28(21-29)27-10-5-4-6-11-27)31-14-7-8-15-32(31)41(33(42)22-38-37)23-26-16-18-30(45-3)19-17-26/h4-21,34,38H,22-23H2,1-3H3,(H,43,44)/t34-,37+/m1/s1
Affinity DataIC50: 3nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146700((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-5-(3-eth...)
Show SMILES CCc1cccc(c1)[C@@]1(NCC(=O)N(Cc2ccc(OC)cc2)c2ccccc12)[C@H](Oc1nc(C)cc(C)n1)C(O)=O
Show InChI InChI=1S/C33H34N4O5/c1-5-23-9-8-10-25(18-23)33(30(31(39)40)42-32-35-21(2)17-22(3)36-32)27-11-6-7-12-28(27)37(29(38)19-34-33)20-24-13-15-26(41-4)16-14-24/h6-18,30,34H,5,19-20H2,1-4H3,(H,39,40)/t30-,33+/m1/s1
Affinity DataIC50: 3.10nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146702((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(2-flu...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccccc3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H27FN4O4/c1-19-16-20(2)34-29(33-19)39-27(28(37)38)30(22-11-4-3-5-12-22)23-13-7-9-15-25(23)35(26(36)17-32-30)18-21-10-6-8-14-24(21)31/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)/t27-,30+/m1/s1
Affinity DataIC50: 3.5nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146704((S)-[(S)-1-(4-Butyl-benzyl)-2-oxo-5-phenyl-2,3,4,5...)
Show SMILES CCCCc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C34H36N4O4/c1-4-5-11-25-16-18-26(19-17-25)22-38-29-15-10-9-14-28(29)34(35-21-30(38)39,27-12-7-6-8-13-27)31(32(40)41)42-33-36-23(2)20-24(3)37-33/h6-10,12-20,31,35H,4-5,11,21-22H2,1-3H3,(H,40,41)/t31-,34+/m1/s1
Affinity DataIC50: 3.5nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146713((S)-[(S)-1-(2,3-Difluoro-benzyl)-2-oxo-5-phenyl-2,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cccc(F)c3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H26F2N4O4/c1-18-15-19(2)35-29(34-18)40-27(28(38)39)30(21-10-4-3-5-11-21)22-12-6-7-14-24(22)36(25(37)16-33-30)17-20-9-8-13-23(31)26(20)32/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1
Affinity DataIC50: 3.70nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146651((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-((S)-2-oxo-1-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(CCc3ccccc3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C31H30N4O4/c1-21-19-22(2)34-30(33-21)39-28(29(37)38)31(24-13-7-4-8-14-24)25-15-9-10-16-26(25)35(27(36)20-32-31)18-17-23-11-5-3-6-12-23/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,37,38)/t28-,31+/m1/s1
Affinity DataIC50: 3.90nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146685((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(4-met...)
Show SMILES COc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C31H30N4O5/c1-20-17-21(2)34-30(33-20)40-28(29(37)38)31(23-9-5-4-6-10-23)25-11-7-8-12-26(25)35(27(36)18-32-31)19-22-13-15-24(39-3)16-14-22/h4-17,28,32H,18-19H2,1-3H3,(H,37,38)/t28-,31+/m1/s1
Affinity DataIC50: 4.60nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146659((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(3-met...)
Show SMILES Cc1cccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2ccccc2)c1
Show InChI InChI=1S/C31H30N4O4/c1-20-10-9-11-23(16-20)19-35-26-15-8-7-14-25(26)31(32-18-27(35)36,24-12-5-4-6-13-24)28(29(37)38)39-30-33-21(2)17-22(3)34-30/h4-17,28,32H,18-19H2,1-3H3,(H,37,38)/t28-,31+/m1/s1
Affinity DataIC50: 5nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146728((S)-[(S)-1-(3-Chloro-benzyl)-2-oxo-5-phenyl-2,3,4,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cccc(Cl)c3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H27ClN4O4/c1-19-15-20(2)34-29(33-19)39-27(28(37)38)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)35(26(36)17-32-30)18-21-9-8-12-23(31)16-21/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)/t27-,30+/m1/s1
Affinity DataIC50: 5.80nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146660((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(4-flu...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccc(F)cc3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H27FN4O4/c1-19-16-20(2)34-29(33-19)39-27(28(37)38)30(22-8-4-3-5-9-22)24-10-6-7-11-25(24)35(26(36)17-32-30)18-21-12-14-23(31)15-13-21/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)/t27-,30+/m1/s1
Affinity DataIC50: 5.90nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146656((S)-[(S)-1-(2,4-Difluoro-benzyl)-2-oxo-5-phenyl-2,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccc(F)cc3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H26F2N4O4/c1-18-14-19(2)35-29(34-18)40-27(28(38)39)30(21-8-4-3-5-9-21)23-10-6-7-11-25(23)36(26(37)16-33-30)17-20-12-13-22(31)15-24(20)32/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1
Affinity DataIC50: 6nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146708((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(4-met...)
Show SMILES COc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2cccc(C)c2)cc1
Show InChI InChI=1S/C32H32N4O5/c1-20-8-7-9-24(16-20)32(29(30(38)39)41-31-34-21(2)17-22(3)35-31)26-10-5-6-11-27(26)36(28(37)18-33-32)19-23-12-14-25(40-4)15-13-23/h5-17,29,33H,18-19H2,1-4H3,(H,38,39)/t29-,32+/m1/s1
Affinity DataIC50: 6.30nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146695((S)-((S)-1-Benzyl-2-oxo-5-phenyl-2,3,4,5-tetrahydr...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccccc3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H28N4O4/c1-20-17-21(2)33-29(32-20)38-27(28(36)37)30(23-13-7-4-8-14-23)24-15-9-10-16-25(24)34(26(35)18-31-30)19-22-11-5-3-6-12-22/h3-17,27,31H,18-19H2,1-2H3,(H,36,37)/t27-,30+/m1/s1
Affinity DataIC50: 6.40nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146727((S)-[(S)-1-(3-Bromo-benzyl)-2-oxo-5-phenyl-2,3,4,5...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cccc(Br)c3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H27BrN4O4/c1-19-15-20(2)34-29(33-19)39-27(28(37)38)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)35(26(36)17-32-30)18-21-9-8-12-23(31)16-21/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)/t27-,30+/m1/s1
Affinity DataIC50: 6.40nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146696((S)-[(S)-1-(3,4-Difluoro-benzyl)-2-oxo-5-phenyl-2,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccc(F)c(F)c3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H26F2N4O4/c1-18-14-19(2)35-29(34-18)40-27(28(38)39)30(21-8-4-3-5-9-21)22-10-6-7-11-25(22)36(26(37)16-33-30)17-20-12-13-23(31)24(32)15-20/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1
Affinity DataIC50: 6.5nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146716((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccc(F)c(F)c3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H25F3N4O4/c1-17-14-18(2)36-29(35-17)41-27(28(39)40)30(20-8-4-3-5-9-20)21-10-6-7-11-23(21)37(24(38)15-34-30)16-19-12-13-22(31)26(33)25(19)32/h3-14,27,34H,15-16H2,1-2H3,(H,39,40)/t27-,30+/m1/s1
Affinity DataIC50: 6.5nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146648((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3nnn[nH]3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C25H24N8O4/c1-15-12-16(2)28-24(27-15)37-22(23(35)36)25(17-8-4-3-5-9-17)18-10-6-7-11-19(18)33(21(34)13-26-25)14-20-29-31-32-30-20/h3-12,22,26H,13-14H2,1-2H3,(H,35,36)(H,29,30,31,32)/t22-,25+/m1/s1
Affinity DataIC50: 6.60nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146655((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(3-flu...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cccc(F)c3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H27FN4O4/c1-19-15-20(2)34-29(33-19)39-27(28(37)38)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)35(26(36)17-32-30)18-21-9-8-12-23(31)16-21/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)/t27-,30+/m1/s1
Affinity DataIC50: 6.70nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146719((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)c(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2ccccc2)c(C)c1
Show InChI InChI=1S/C33H34N4O4/c1-20-15-21(2)26(22(3)16-20)19-37-28-14-10-9-13-27(28)33(34-18-29(37)38,25-11-7-6-8-12-25)30(31(39)40)41-32-35-23(4)17-24(5)36-32/h6-17,30,34H,18-19H2,1-5H3,(H,39,40)/t30-,33+/m1/s1
Affinity DataIC50: 6.70nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146703((S)-[(S)-1-(2,5-Difluoro-benzyl)-2-oxo-5-phenyl-2,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cc(F)ccc3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H26F2N4O4/c1-18-14-19(2)35-29(34-18)40-27(28(38)39)30(21-8-4-3-5-9-21)23-10-6-7-11-25(23)36(26(37)16-33-30)17-20-15-22(31)12-13-24(20)32/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1
Affinity DataIC50: 6.70nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146739((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-((S)-2-oxo-1-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)c(F)c(F)c(F)c3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H23F5N4O4/c1-15-12-16(2)38-29(37-15)43-27(28(41)42)30(17-8-4-3-5-9-17)19-10-6-7-11-20(19)39(21(40)13-36-30)14-18-22(31)24(33)26(35)25(34)23(18)32/h3-12,27,36H,13-14H2,1-2H3,(H,41,42)/t27-,30+/m1/s1
Affinity DataIC50: 6.80nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146729((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(2-hyd...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(CCO)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C25H26N4O5/c1-16-14-17(2)28-24(27-16)34-22(23(32)33)25(18-8-4-3-5-9-18)19-10-6-7-11-20(19)29(12-13-30)21(31)15-26-25/h3-11,14,22,26,30H,12-13,15H2,1-2H3,(H,32,33)/t22-,25+/m1/s1
Affinity DataIC50: 6.90nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146646((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cc(F)c(F)cc3F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H25F3N4O4/c1-17-12-18(2)36-29(35-17)41-27(28(39)40)30(20-8-4-3-5-9-20)21-10-6-7-11-25(21)37(26(38)15-34-30)16-19-13-23(32)24(33)14-22(19)31/h3-14,27,34H,15-16H2,1-2H3,(H,39,40)/t27-,30+/m1/s1
Affinity DataIC50: 7.20nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146686((S)-((S)-1-Cyclopropylmethyl-2-oxo-5-phenyl-2,3,4,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(CC3CC3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C27H28N4O4/c1-17-14-18(2)30-26(29-17)35-24(25(33)34)27(20-8-4-3-5-9-20)21-10-6-7-11-22(21)31(16-19-12-13-19)23(32)15-28-27/h3-11,14,19,24,28H,12-13,15-16H2,1-2H3,(H,33,34)/t24-,27+/m1/s1
Affinity DataIC50: 7.30nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146676((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-5-(4-flu...)
Show SMILES COc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2ccc(F)c(C)c2)cc1
Show InChI InChI=1S/C32H31FN4O5/c1-19-15-23(11-14-26(19)33)32(29(30(39)40)42-31-35-20(2)16-21(3)36-31)25-7-5-6-8-27(25)37(28(38)17-34-32)18-22-9-12-24(41-4)13-10-22/h5-16,29,34H,17-18H2,1-4H3,(H,39,40)/t29-,32+/m1/s1
Affinity DataIC50: 7.30nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146661(4-{(S)-5-[(S)-Carboxy-(4,6-dimethyl-pyrimidin-2-yl...)
Show SMILES COC(=O)c1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C32H30N4O6/c1-20-17-21(2)35-31(34-20)42-28(29(38)39)32(24-9-5-4-6-10-24)25-11-7-8-12-26(25)36(27(37)18-33-32)19-22-13-15-23(16-14-22)30(40)41-3/h4-17,28,33H,18-19H2,1-3H3,(H,38,39)/t28-,32+/m1/s1
Affinity DataIC50: 7.40nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146709((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(2-met...)
Show SMILES COCCOCN1c2ccccc2[C@](NCC1=O)([C@H](Oc1nc(C)cc(C)n1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C27H30N4O6/c1-18-15-19(2)30-26(29-18)37-24(25(33)34)27(20-9-5-4-6-10-20)21-11-7-8-12-22(21)31(23(32)16-28-27)17-36-14-13-35-3/h4-12,15,24,28H,13-14,16-17H2,1-3H3,(H,33,34)/t24-,27+/m1/s1
Affinity DataIC50: 7.5nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146731((S)-[(S)-5-(3-Butyl-phenyl)-1-(2-chloro-6-fluoro-b...)
Show SMILES CCCCc1cccc(c1)[C@@]1(NCC(=O)N(Cc2c(F)cccc2Cl)c2ccccc12)[C@H](Oc1nc(C)cc(C)n1)C(O)=O
Show InChI InChI=1S/C34H34ClFN4O4/c1-4-5-10-23-11-8-12-24(18-23)34(31(32(42)43)44-33-38-21(2)17-22(3)39-33)26-13-6-7-16-29(26)40(30(41)19-37-34)20-25-27(35)14-9-15-28(25)36/h6-9,11-18,31,37H,4-5,10,19-20H2,1-3H3,(H,42,43)/t31-,34+/m1/s1
Affinity DataIC50: 7.60nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146675((S)-[(S)-5-(3-Butyl-phenyl)-1-(4-methoxy-benzyl)-2...)
Show SMILES CCCCc1cccc(c1)[C@@]1(NCC(=O)N(Cc2ccc(OC)cc2)c2ccccc12)[C@H](Oc1nc(C)cc(C)n1)C(O)=O
Show InChI InChI=1S/C35H38N4O5/c1-5-6-10-25-11-9-12-27(20-25)35(32(33(41)42)44-34-37-23(2)19-24(3)38-34)29-13-7-8-14-30(29)39(31(40)21-36-35)22-26-15-17-28(43-4)18-16-26/h7-9,11-20,32,36H,5-6,10,21-22H2,1-4H3,(H,41,42)/t32-,35+/m1/s1
Affinity DataIC50: 7.90nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146679((S)-[(S)-5-Biphenyl-3-yl-2-oxo-1-(2,4,6-trifluoro-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc23)c2cccc(c2)-c2ccccc2)n1
Show InChI InChI=1S/C36H29F3N4O4/c1-21-15-22(2)42-35(41-21)47-33(34(45)46)36(25-12-8-11-24(16-25)23-9-4-3-5-10-23)28-13-6-7-14-31(28)43(32(44)19-40-36)20-27-29(38)17-26(37)18-30(27)39/h3-18,33,40H,19-20H2,1-2H3,(H,45,46)/t33-,36+/m1/s1
Affinity DataIC50: 7.90nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146664((S)-[(S)-1-(3,5-Difluoro-benzyl)-2-oxo-5-phenyl-2,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cc(F)cc(F)c3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H26F2N4O4/c1-18-12-19(2)35-29(34-18)40-27(28(38)39)30(21-8-4-3-5-9-21)24-10-6-7-11-25(24)36(26(37)16-33-30)17-20-13-22(31)15-23(32)14-20/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1
Affinity DataIC50: 7.90nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146666((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(2-met...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccccc3C)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C31H30N4O4/c1-20-11-7-8-12-23(20)19-35-26-16-10-9-15-25(26)31(32-18-27(35)36,24-13-5-4-6-14-24)28(29(37)38)39-30-33-21(2)17-22(3)34-30/h4-17,28,32H,18-19H2,1-3H3,(H,37,38)/t28-,31+/m1/s1
Affinity DataIC50: 8.90nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146718((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-5-(3-flu...)
Show SMILES COc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2cccc(F)c2)cc1
Show InChI InChI=1S/C31H29FN4O5/c1-19-15-20(2)35-30(34-19)41-28(29(38)39)31(22-7-6-8-23(32)16-22)25-9-4-5-10-26(25)36(27(37)17-33-31)18-21-11-13-24(40-3)14-12-21/h4-16,28,33H,17-18H2,1-3H3,(H,38,39)/t28-,31+/m1/s1
Affinity DataIC50: 9.10nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146687((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cccc(c3)C(F)(F)F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C31H27F3N4O4/c1-19-15-20(2)37-29(36-19)42-27(28(40)41)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)38(26(39)17-35-30)18-21-9-8-12-23(16-21)31(32,33)34/h3-16,27,35H,17-18H2,1-2H3,(H,40,41)/t27-,30+/m1/s1
Affinity DataIC50: 9.10nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146714((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-1-(4-met...)
Show SMILES COc1ccc(CN2c3ccccc3[C@](NCC2=O)([C@H](Oc2nc(C)cc(C)n2)C(O)=O)c2cccc(OC)c2)cc1
Show InChI InChI=1S/C32H32N4O6/c1-20-16-21(2)35-31(34-20)42-29(30(38)39)32(23-8-7-9-25(17-23)41-4)26-10-5-6-11-27(26)36(28(37)18-33-32)19-22-12-14-24(40-3)15-13-22/h5-17,29,33H,18-19H2,1-4H3,(H,38,39)/t29-,32+/m1/s1
Affinity DataIC50: 10.2nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146711((S)-[(S)-1-(2-Chloro-benzyl)-2-oxo-5-phenyl-2,3,4,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccccc3Cl)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H27ClN4O4/c1-19-16-20(2)34-29(33-19)39-27(28(37)38)30(22-11-4-3-5-12-22)23-13-7-9-15-25(23)35(26(36)17-32-30)18-21-10-6-8-14-24(21)31/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)/t27-,30+/m1/s1
Affinity DataIC50: 10.2nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146670((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cccc(OC(F)(F)F)c3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C31H27F3N4O5/c1-19-15-20(2)37-29(36-19)42-27(28(40)41)30(22-10-4-3-5-11-22)24-13-6-7-14-25(24)38(26(39)17-35-30)18-21-9-8-12-23(16-21)43-31(32,33)34/h3-16,27,35H,17-18H2,1-2H3,(H,40,41)/t27-,30+/m1/s1
Affinity DataIC50: 11nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146741((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3cc(F)c(F)c(F)c3)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C30H25F3N4O4/c1-17-12-18(2)36-29(35-17)41-27(28(39)40)30(20-8-4-3-5-9-20)21-10-6-7-11-24(21)37(25(38)15-34-30)16-19-13-22(31)26(33)23(32)14-19/h3-14,27,34H,15-16H2,1-2H3,(H,39,40)/t27-,30+/m1/s1
Affinity DataIC50: 11.8nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146654((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-((S)-1-methyl...)
Show SMILES CN1c2ccccc2[C@](NCC1=O)([C@H](Oc1nc(C)cc(C)n1)C(O)=O)c1ccccc1
Show InChI InChI=1S/C24H24N4O4/c1-15-13-16(2)27-23(26-15)32-21(22(30)31)24(17-9-5-4-6-10-17)18-11-7-8-12-19(18)28(3)20(29)14-25-24/h4-13,21,25H,14H2,1-3H3,(H,30,31)/t21-,24+/m1/s1
Affinity DataIC50: 12.3nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146647((S)-((S)-1-Carboxymethyl-2-oxo-5-phenyl-2,3,4,5-te...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(CC(O)=O)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C25H24N4O6/c1-15-12-16(2)28-24(27-15)35-22(23(33)34)25(17-8-4-3-5-9-17)18-10-6-7-11-19(18)29(14-21(31)32)20(30)13-26-25/h3-12,22,26H,13-14H2,1-2H3,(H,31,32)(H,33,34)/t22-,25+/m1/s1
Affinity DataIC50: 13nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146699((S)-[(S)-5-(3-Butyl-phenyl)-2-oxo-1-(2,4,6-trifluo...)
Show SMILES CCCCc1cccc(c1)[C@@]1(NCC(=O)N(Cc2c(F)cc(F)cc2F)c2ccccc12)[C@H](Oc1nc(C)cc(C)n1)C(O)=O
Show InChI InChI=1S/C34H33F3N4O4/c1-4-5-9-22-10-8-11-23(15-22)34(31(32(43)44)45-33-39-20(2)14-21(3)40-33)26-12-6-7-13-29(26)41(30(42)18-38-34)19-25-27(36)16-24(35)17-28(25)37/h6-8,10-17,31,38H,4-5,9,18-19H2,1-3H3,(H,43,44)/t31-,34+/m1/s1
Affinity DataIC50: 13.9nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146725((S)-[(S)-5-Biphenyl-3-yl-1-(2,6-dichloro-benzyl)-2...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc23)c2cccc(c2)-c2ccccc2)n1
Show InChI InChI=1S/C36H30Cl2N4O4/c1-22-18-23(2)41-35(40-22)46-33(34(44)45)36(26-13-8-12-25(19-26)24-10-4-3-5-11-24)28-14-6-7-17-31(28)42(32(43)20-39-36)21-27-29(37)15-9-16-30(27)38/h3-19,33,39H,20-21H2,1-2H3,(H,44,45)/t33-,36+/m1/s1
Affinity DataIC50: 16.9nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146740((S)-(4,6-Dimethyl-pyrimidin-2-yloxy)-[(S)-2-oxo-5-...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccc(cc3)C(F)(F)F)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C31H27F3N4O4/c1-19-16-20(2)37-29(36-19)42-27(28(40)41)30(22-8-4-3-5-9-22)24-10-6-7-11-25(24)38(26(39)17-35-30)18-21-12-14-23(15-13-21)31(32,33)34/h3-16,27,35H,17-18H2,1-2H3,(H,40,41)/t27-,30+/m1/s1
Affinity DataIC50: 17nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
TargetEndothelin-1 receptor(Homo sapiens (Human))
Actelion Pharmaceuticals Ltd

Curated by ChEMBL
LigandPNGBDBM50146681((S)-[(S)-1-(4-tert-Butyl-benzyl)-2-oxo-5-phenyl-2,...)
Show SMILES Cc1cc(C)nc(O[C@H](C(O)=O)[C@]2(NCC(=O)N(Cc3ccc(cc3)C(C)(C)C)c3ccccc23)c2ccccc2)n1
Show InChI InChI=1S/C34H36N4O4/c1-22-19-23(2)37-32(36-22)42-30(31(40)41)34(26-11-7-6-8-12-26)27-13-9-10-14-28(27)38(29(39)20-35-34)21-24-15-17-25(18-16-24)33(3,4)5/h6-19,30,35H,20-21H2,1-5H3,(H,40,41)/t30-,34+/m1/s1
Affinity DataIC50: 17.1nMAssay Description:Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as ra...More data for this Ligand-Target Pair
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