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Compile Data Set for Download or QSAR

Found 575 hits with Last Name = 'wu-wong' and Initial = 'jr'   
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))		BDBM50066370
PNG
(5-Methyl-pyridine-2-sulfonic acid {6-(2-hydroxy-et...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCCO)-c1ccnc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
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 0.130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
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))		BDBM50034263
PNG
(CHEMBL25438 | PD-156707 | Sodium; (Z)-2-benzo[1,3]...)
Show SMILES COc1ccc(cc1)C(=O)C(\Cc1cc(OC)c(OC)c(OC)c1)=C(/C([O-])=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/p-1/b25-20-
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 0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
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))		BDBM50066398
PNG
(3-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2sccc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-14-15(26-8-25-14)7-11(9)6-13(22)12-3-4-28-18(12)29(23,24)21-17-16(19)10(2)20-27-17/h3-5,7,21H,6,8H2,1-2H3
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 0.430n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
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
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50066391
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-(2,2-dimethy...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
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 0.460n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50061077
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(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
Endothelin receptor type B


(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))		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
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
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
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50061077
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
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 111n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(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
Endothelin receptor type B


(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
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50034263
PNG
(CHEMBL25438 | PD-156707 | Sodium; (Z)-2-benzo[1,3]...)
Show SMILES COc1ccc(cc1)C(=O)C(\Cc1cc(OC)c(OC)c(OC)c1)=C(/C([O-])=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/p-1/b25-20-
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 139n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50066370
PNG
(5-Methyl-pyridine-2-sulfonic acid {6-(2-hydroxy-et...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCCO)-c1ccnc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
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 175n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(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
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50066398
PNG
(3-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2sccc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-14-15(26-8-25-14)7-11(9)6-13(22)12-3-4-28-18(12)29(23,24)21-17-16(19)10(2)20-27-17/h3-5,7,21H,6,8H2,1-2H3
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>4.30E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50066391
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-(2,2-dimethy...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
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 1.30E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(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
Tested for binding affinity for human Endothelin B receptor by measuring its ability to displace [125I]-ET-3 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin receptor type B


(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
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50066379
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]1CCN1CCCC1=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/t21-,22+,27-/m1/s1
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n/an/a 0.170n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
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


(Homo sapiens (Human))		BDBM50066374
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-((Z)-2,2-dim...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)\C=C/C)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H46N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h9,12,15-16,22-23,27H,7-8,10-11,13-14,17-20H2,1-6H3,(H,34,35)/b12-9-/t22-,23+,27-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50066405
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]1CC(C)(C)CCC)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H46N2O5/c1-6-9-14-30(15-10-7-2)26(32)19-31-18-22(21-11-12-24-25(16-21)36-20-35-24)27(28(33)34)23(31)17-29(4,5)13-8-3/h11-12,16,22-23,27H,6-10,13-15,17-20H2,1-5H3,(H,33,34)/t22-,23+,27-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50066389
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]1CCc1ccccn1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/t23-,24+,28-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
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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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
Endothelin-1 receptor


(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
Endothelin-1 receptor


(RAT)		BDBM50066389
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]1CCc1ccccn1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/t23-,24+,28-/m1/s1
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n/an/a 0.380n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50066389
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]1CCc1ccccn1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H39N3O5/c1-3-5-15-31(16-6-4-2)27(33)19-32-18-23(21-10-13-25-26(17-21)37-20-36-25)28(29(34)35)24(32)12-11-22-9-7-8-14-30-22/h7-10,13-14,17,23-24,28H,3-6,11-12,15-16,18-20H2,1-2H3,(H,34,35)/t23-,24+,28-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50066374
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-((Z)-2,2-dim...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)\C=C/C)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H46N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h9,12,15-16,22-23,27H,7-8,10-11,13-14,17-20H2,1-6H3,(H,34,35)/b12-9-/t22-,23+,27-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50066379
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]1CCN1CCCC1=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H41N3O6/c1-3-5-12-29(13-6-4-2)26(33)18-31-17-21(20-9-10-23-24(16-20)37-19-36-23)27(28(34)35)22(31)11-15-30-14-7-8-25(30)32/h9-10,16,21-22,27H,3-8,11-15,17-19H2,1-2H3,(H,34,35)/t21-,22+,27-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(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
Endothelin-1 receptor


(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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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)		BDBM50066400
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]1CCn1cccn1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H38N4O5/c1-3-5-12-29(13-6-4-2)25(32)18-30-17-21(20-8-9-23-24(16-20)36-19-35-23)26(27(33)34)22(30)10-15-31-14-7-11-28-31/h7-9,11,14,16,21-22,26H,3-6,10,12-13,15,17-19H2,1-2H3,(H,33,34)/t21-,22+,26-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
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
Endothelin-1 receptor


(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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n/an/a 0.560n/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)		BDBM50066391
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-(2,2-dimethy...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
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n/an/a 0.560n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50066381
PNG
((2S,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(3-cyclopropy...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]-[#6])-[#6](=O)-[#6]-[#7]-1-[#6]-[#6@@H](-[#6@H](-[#6@@H]-1-[#6]-[#6]\[#6]=[#6]-1/[#6]-[#6]-1)-[#6](-[#8])=O)-c1ccc2-[#8]-[#6]-[#8]-c2c1
Show InChI InChI=1S/C28H40N2O5/c1-3-5-14-29(15-6-4-2)26(31)18-30-17-22(21-12-13-24-25(16-21)35-19-34-24)27(28(32)33)23(30)9-7-8-20-10-11-20/h8,12-13,16,22-23,27H,3-7,9-11,14-15,17-19H2,1-2H3,(H,32,33)/t22-,23+,27-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50066376
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]1CC\C=C/C)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H40N2O5/c1-4-7-10-11-22-26(27(31)32)21(20-12-13-23-24(16-20)34-19-33-23)17-29(22)18-25(30)28(14-8-5-2)15-9-6-3/h4,7,12-13,16,21-22,26H,5-6,8-11,14-15,17-19H2,1-3H3,(H,31,32)/b7-4-/t21-,22+,26-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(RAT)		BDBM50066372
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]1CC(C)(C)\C=C/C)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H44N2O5/c1-6-9-14-30(15-10-7-2)26(32)19-31-18-22(21-11-12-24-25(16-21)36-20-35-24)27(28(33)34)23(31)17-29(4,5)13-8-3/h8,11-13,16,22-23,27H,6-7,9-10,14-15,17-20H2,1-5H3,(H,33,34)/b13-8-/t22-,23+,27-/m1/s1
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Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for endothelin A receptor by measuring its ability to displace [125I]-ET-1 from prolactin secreting rat pituitary cells(MMQ)

J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
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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n/an/a 0.810n/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
Endothelin-1 receptor


(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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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)		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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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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