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Compile Data Set for Download or QSAR

Found 143 hits Enz. Inhib. hit(s) with all data for entry = 50006573   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Endothelin-1 receptor


(Homo sapiens (Human))
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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0.0340n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary 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


(Homo sapiens (Human))
BDBM50050976
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(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)
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0.0690n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary 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


(Homo sapiens (Human))
BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
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0.130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary 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


(Homo sapiens (Human))
BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary 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


(Homo sapiens (Human))
BDBM50041617
PNG
((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
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0.430n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary 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
EDNRB


(Homo sapiens (Human))
BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
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5.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary 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


(Homo sapiens (Human))
BDBM50051012
PNG
(4-tert-Butyl-N-[6-(3-hydroxy-propyl)-5-(2-methoxy-...)
Show SMILES COc1ccccc1Cc1c(CCCO)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)-c1ncccn1
Show InChI InChI=1S/C29H33N5O4S/c1-29(2,3)21-12-14-22(15-13-21)39(36,37)34-26-23(19-20-9-5-6-11-25(20)38-4)24(10-7-18-35)32-28(33-26)27-30-16-8-17-31-27/h5-6,8-9,11-17,35H,7,10,18-19H2,1-4H3,(H,32,33,34)
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6.5n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary 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
EDNRB


(Homo sapiens (Human))
BDBM50041617
PNG
((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
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14.7n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary 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


(Homo sapiens (Human))
BDBM50034435
PNG
(5-Dimethylamino-naphthalene-1-sulfonic acid (3,4-d...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
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48n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary 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


(Homo sapiens (Human))
BDBM50050970
PNG
((2S,3S,4R)-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+/m0/s1
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63n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary 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
EDNRB


(Homo sapiens (Human))
BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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139n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary 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
EDNRB


(Homo sapiens (Human))
BDBM50050976
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(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)
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139n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary 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
EDNRB


(Homo sapiens (Human))
BDBM50051012
PNG
(4-tert-Butyl-N-[6-(3-hydroxy-propyl)-5-(2-methoxy-...)
Show SMILES COc1ccccc1Cc1c(CCCO)nc(nc1NS(=O)(=O)c1ccc(cc1)C(C)(C)C)-c1ncccn1
Show InChI InChI=1S/C29H33N5O4S/c1-29(2,3)21-12-14-22(15-13-21)39(36,37)34-26-23(19-20-9-5-6-11-25(20)38-4)24(10-7-18-35)32-28(33-26)27-30-16-8-17-31-27/h5-6,8-9,11-17,35H,7,10,18-19H2,1-4H3,(H,32,33,34)
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343n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary 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
EDNRB


(Homo sapiens (Human))
BDBM50034435
PNG
(5-Dimethylamino-naphthalene-1-sulfonic acid (3,4-d...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
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>5.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin B receptor in chinese hamster ovary 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


(Homo sapiens (Human))
BDBM50050976
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(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)
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n/an/a 0.110n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Radioligand binding selectivity of the compound to human Endothelin A receptor in chinese hamster ovary 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
EDNRA


(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
EDNRA


(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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n/an/a 0.310n/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
EDNRA


(RAT)
BDBM50050976
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(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)
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n/an/a 0.360n/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
EDNRA


(RAT)
BDBM50051022
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-{[bis-(3-meth...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)N(CCC(C)C)CCC(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H42N2O6/c1-20(2)12-14-32(15-13-21(3)4)28(34)18-33-17-25(23-8-11-26-27(16-23)39-19-38-26)29(31(35)36)30(33)22-6-9-24(37-5)10-7-22/h6-11,16,20-21,25,29-30H,12-15,17-19H2,1-5H3,(H,35,36)/t25-,29-,30+/m0/s1
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n/an/a 0.430n/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
EDNRA


(RAT)
BDBM50050998
PNG
(4-Benzo[1,3]dioxol-5-yl-1-(1-dibutylcarbamoyl-ethy...)
Show SMILES CCCCN(CCCC)C(=O)C(C)N1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H40N2O6/c1-5-7-15-31(16-8-6-2)29(33)20(3)32-18-24(22-11-14-25-26(17-22)38-19-37-25)27(30(34)35)28(32)21-9-12-23(36-4)13-10-21/h9-14,17,20,24,27-28H,5-8,15-16,18-19H2,1-4H3,(H,34,35)
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n/an/a 0.460n/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


(Homo sapiens (Human))
BDBM50050980
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-dipropylcarba...)
Show SMILES CCCN(CCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O6/c1-4-12-28(13-5-2)24(30)16-29-15-21(19-8-11-22-23(14-19)35-17-34-22)25(27(31)32)26(29)18-6-9-20(33-3)10-7-18/h6-11,14,21,25-26H,4-5,12-13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Radioligand binding selectivity of the compound to human Endothelin A receptor in chinese hamster ovary 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
EDNRA


(RAT)
BDBM50051005
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-dipentylcarba...)
Show SMILES CCCCCN(CCCCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H42N2O6/c1-4-6-8-16-32(17-9-7-5-2)28(34)20-33-19-25(23-12-15-26-27(18-23)39-21-38-26)29(31(35)36)30(33)22-10-13-24(37-3)14-11-22/h10-15,18,25,29-30H,4-9,16-17,19-21H2,1-3H3,(H,35,36)/t25-,29-,30+/m0/s1
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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
EDNRA


(RAT)
BDBM50050982
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-pheny...)
Show SMILES CCCCN(C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1)c1ccccc1
Show InChI InChI=1S/C31H34N2O6/c1-3-4-16-33(23-8-6-5-7-9-23)28(34)19-32-18-25(22-12-15-26-27(17-22)39-20-38-26)29(31(35)36)30(32)21-10-13-24(37-2)14-11-21/h5-15,17,25,29-30H,3-4,16,18-20H2,1-2H3,(H,35,36)/t25-,29-,30+/m0/s1
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n/an/a 0.810n/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


(Homo sapiens (Human))
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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Abbott Laboratories

Curated by ChEMBL


Assay Description
Radioligand binding selectivity of the compound to human Endothelin A receptor in chinese hamster ovary 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
EDNRA


(RAT)
BDBM50050978
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-ethyl...)
Show SMILES CCCCN(CC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O6/c1-4-6-13-28(5-2)24(30)16-29-15-21(19-9-12-22-23(14-19)35-17-34-22)25(27(31)32)26(29)18-7-10-20(33-3)11-8-18/h7-12,14,21,25-26H,4-6,13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1
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n/an/a 0.850n/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
EDNRA


(RAT)
BDBM50050980
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-dipropylcarba...)
Show SMILES CCCN(CCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O6/c1-4-12-28(13-5-2)24(30)16-29-15-21(19-8-11-22-23(14-19)35-17-34-22)25(27(31)32)26(29)18-6-9-20(33-3)10-7-18/h6-11,14,21,25-26H,4-5,12-13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1
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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
EDNRA


(RAT)
BDBM50050989
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(isobutyl-me...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)N(C)CC(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C26H32N2O6/c1-16(2)12-27(3)23(29)14-28-13-20(18-7-10-21-22(11-18)34-15-33-21)24(26(30)31)25(28)17-5-8-19(32-4)9-6-17/h5-11,16,20,24-25H,12-15H2,1-4H3,(H,30,31)/t20-,24-,25+/m0/s1
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n/an/a 1.88n/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
EDNRA


(RAT)
BDBM50050967
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-{[bis-(2-meth...)
Show SMILES COCCN(CCOC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O8/c1-33-12-10-28(11-13-34-2)24(30)16-29-15-21(19-6-9-22-23(14-19)37-17-36-22)25(27(31)32)26(29)18-4-7-20(35-3)8-5-18/h4-9,14,21,25-26H,10-13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1
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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
EDNRA


(RAT)
BDBM50050996
PNG
((2S,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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n/an/a 4.62n/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
EDNRA


(RAT)
BDBM50050987
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-methy...)
Show SMILES CCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H32N2O6/c1-4-5-12-27(2)23(29)15-28-14-20(18-8-11-21-22(13-18)34-16-33-21)24(26(30)31)25(28)17-6-9-19(32-3)10-7-17/h6-11,13,20,24-25H,4-5,12,14-16H2,1-3H3,(H,30,31)/t20-,24-,25+/m0/s1
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n/an/a 4.71n/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


(Homo sapiens (Human))
BDBM50050987
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-methy...)
Show SMILES CCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H32N2O6/c1-4-5-12-27(2)23(29)15-28-14-20(18-8-11-21-22(13-18)34-16-33-21)24(26(30)31)25(28)17-6-9-19(32-3)10-7-17/h6-11,13,20,24-25H,4-5,12,14-16H2,1-3H3,(H,30,31)/t20-,24-,25+/m0/s1
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n/an/a 4.88n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Radioligand binding selectivity of the compound to human Endothelin A receptor in chinese hamster ovary 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
EDNRA


(RAT)
BDBM50050985
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-ph...)
Show SMILES CCCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H34N2O6/c1-4-5-6-13-28(2)24(30)16-29-15-21(19-9-12-22-23(14-19)35-17-34-22)25(27(31)32)26(29)18-7-10-20(33-3)11-8-18/h7-12,14,21,25-26H,4-6,13,15-17H2,1-3H3,(H,31,32)/t21-,25-,26+/m0/s1
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n/an/a 5.78n/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
EDNRA


(RAT)
BDBM50050984
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-ph...)
Show SMILES CCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C25H30N2O6/c1-4-11-26(2)22(28)14-27-13-19(17-7-10-20-21(12-17)33-15-32-20)23(25(29)30)24(27)16-5-8-18(31-3)9-6-16/h5-10,12,19,23-24H,4,11,13-15H2,1-3H3,(H,29,30)/t19-,23-,24+/m0/s1
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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
EDNRA


(RAT)
BDBM50051002
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(hexyl-methy...)
Show SMILES CCCCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H36N2O6/c1-4-5-6-7-14-29(2)25(31)17-30-16-22(20-10-13-23-24(15-20)36-18-35-23)26(28(32)33)27(30)19-8-11-21(34-3)12-9-19/h8-13,15,22,26-27H,4-7,14,16-18H2,1-3H3,(H,32,33)/t22-,26-,27+/m0/s1
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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
EDNRA


(RAT)
BDBM50050973
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-(isobutylcarb...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)NCC(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C25H30N2O6/c1-15(2)11-26-22(28)13-27-12-19(17-6-9-20-21(10-17)33-14-32-20)23(25(29)30)24(27)16-4-7-18(31-3)8-5-16/h4-10,15,19,23-24H,11-14H2,1-3H3,(H,26,28)(H,29,30)/t19-,23-,24+/m0/s1
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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
EDNRA


(RAT)
BDBM50051011
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-cyclopentylca...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)NC1CCCC1)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C26H30N2O6/c1-32-19-9-6-16(7-10-19)25-24(26(30)31)20(17-8-11-21-22(12-17)34-15-33-21)13-28(25)14-23(29)27-18-4-2-3-5-18/h6-12,18,20,24-25H,2-5,13-15H2,1H3,(H,27,29)(H,30,31)/t20-,24-,25+/m0/s1
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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
EDNRA


(RAT)
BDBM50050999
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(diisobutylc...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)N(CC(C)C)CC(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C29H38N2O6/c1-18(2)13-30(14-19(3)4)26(32)16-31-15-23(21-8-11-24-25(12-21)37-17-36-24)27(29(33)34)28(31)20-6-9-22(35-5)10-7-20/h6-12,18-19,23,27-28H,13-17H2,1-5H3,(H,33,34)/t23-,27-,28+/m0/s1
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n/an/a 16.2n/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
EDNRA


(RAT)
BDBM50050979
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-ph...)
Show SMILES CCCNC(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H28N2O6/c1-3-10-25-21(27)13-26-12-18(16-6-9-19-20(11-16)32-14-31-19)22(24(28)29)23(26)15-4-7-17(30-2)8-5-15/h4-9,11,18,22-23H,3,10,12-14H2,1-2H3,(H,25,27)(H,28,29)/t18-,22-,23+/m0/s1
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n/an/a 17.2n/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


(Homo sapiens (Human))
BDBM50050984
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-ph...)
Show SMILES CCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C25H30N2O6/c1-4-11-26(2)22(28)14-27-13-19(17-7-10-20-21(12-17)33-15-32-20)23(25(29)30)24(27)16-5-8-18(31-3)9-6-16/h5-10,12,19,23-24H,4,11,13-15H2,1-3H3,(H,29,30)/t19-,23-,24+/m0/s1
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n/an/a 21.3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Radioligand binding selectivity of the compound to human Endothelin A receptor in chinese hamster ovary 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
EDNRA


(RAT)
BDBM50050972
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(cyclohexyl-...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)N(C)C1CCCCC1)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H34N2O6/c1-29(20-6-4-3-5-7-20)25(31)16-30-15-22(19-10-13-23-24(14-19)36-17-35-23)26(28(32)33)27(30)18-8-11-21(34-2)12-9-18/h8-14,20,22,26-27H,3-7,15-17H2,1-2H3,(H,32,33)/t22-,26-,27+/m0/s1
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n/an/a 23.8n/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
EDNRA


(RAT)
BDBM50050969
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-diethylcarbam...)
Show SMILES CCN(CC)C(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C25H30N2O6/c1-4-26(5-2)22(28)14-27-13-19(17-8-11-20-21(12-17)33-15-32-20)23(25(29)30)24(27)16-6-9-18(31-3)10-7-16/h6-12,19,23-24H,4-5,13-15H2,1-3H3,(H,29,30)/t19-,23-,24+/m0/s1
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n/an/a 32.9n/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
EDNRA


(RAT)
BDBM50050983
PNG
((2S,3S,4R)-1-Allylcarbamoylmethyl-4-benzo[1,3]diox...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)NCC=C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C24H26N2O6/c1-3-10-25-21(27)13-26-12-18(16-6-9-19-20(11-16)32-14-31-19)22(24(28)29)23(26)15-4-7-17(30-2)8-5-15/h3-9,11,18,22-23H,1,10,12-14H2,2H3,(H,25,27)(H,28,29)/t18-,22-,23+/m0/s1
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n/an/a 34.2n/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
EDNRA


(RAT)
BDBM50050994
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-ph...)
Show SMILES CCCS(=O)(=O)CCN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H29NO7S/c1-3-11-33(28,29)12-10-25-14-19(17-6-9-20-21(13-17)32-15-31-20)22(24(26)27)23(25)16-4-7-18(30-2)8-5-16/h4-9,13,19,22-23H,3,10-12,14-15H2,1-2H3,(H,26,27)/t19-,22-,23+/m0/s1
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n/an/a 37n/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 receptor ET-B


(Sus scrofa)
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
PDB

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n/an/a 40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum


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 receptor ET-B


(Sus scrofa)
BDBM50051022
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-{[bis-(3-meth...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)N(CCC(C)C)CCC(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C31H42N2O6/c1-20(2)12-14-32(15-13-21(3)4)28(34)18-33-17-25(23-8-11-26-27(16-23)39-19-38-26)29(31(35)36)30(33)22-6-9-24(37-5)10-7-22/h6-11,16,20-21,25,29-30H,12-15,17-19H2,1-5H3,(H,35,36)/t25-,29-,30+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity measured against Endothelin B receptor binding to porcine cerebellum


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
EDNRA


(RAT)
BDBM50051009
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-butylcarbamoy...)
Show SMILES CCCCNC(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C25H30N2O6/c1-3-4-11-26-22(28)14-27-13-19(17-7-10-20-21(12-17)33-15-32-20)23(25(29)30)24(27)16-5-8-18(31-2)9-6-16/h5-10,12,19,23-24H,3-4,11,13-15H2,1-2H3,(H,26,28)(H,29,30)/t19-,23-,24+/m0/s1
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n/an/a 43n/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
EDNRA


(RAT)
BDBM50051008
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-(2-ethanesulf...)
Show SMILES CCS(=O)CCN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C23H27NO6S/c1-3-31(27)11-10-24-13-18(16-6-9-19-20(12-16)30-14-29-19)21(23(25)26)22(24)15-4-7-17(28-2)8-5-15/h4-9,12,18,21-22H,3,10-11,13-14H2,1-2H3,(H,25,26)/t18-,21-,22+,31?/m0/s1
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n/an/a 44n/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


(Homo sapiens (Human))
BDBM50050979
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-ph...)
Show SMILES CCCNC(=O)CN1C[C@H]([C@@H]([C@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C24H28N2O6/c1-3-10-25-21(27)13-26-12-18(16-6-9-19-20(11-16)32-14-31-19)22(24(28)29)23(26)15-4-7-17(30-2)8-5-15/h4-9,11,18,22-23H,3,10,12-14H2,1-2H3,(H,25,27)(H,28,29)/t18-,22-,23+/m0/s1
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n/an/a 45.3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Radioligand binding selectivity of the compound to human Endothelin A receptor in chinese hamster ovary 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
EDNRA


(RAT)
BDBM50051000
PNG
((2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](CN1CC(=O)N(C)c1ccccc1)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H28N2O6/c1-29(20-6-4-3-5-7-20)25(31)16-30-15-22(19-10-13-23-24(14-19)36-17-35-23)26(28(32)33)27(30)18-8-11-21(34-2)12-9-18/h3-14,22,26-27H,15-17H2,1-2H3,(H,32,33)/t22-,26-,27+/m0/s1
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n/an/a 50.2n/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
EDNRA


(RAT)
BDBM50051018
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(OC)cc1)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H39N3O5/c1-4-6-14-31(15-7-5-2)26(33)18-32-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(30)34)28(32)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H2,30,34)
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n/an/a 58n/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
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