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PubMed code 8201588

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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))
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



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041616
PNG
((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-ph...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H26O6/c1-3-12-31-19-9-10-20-21(14-19)24(16-4-7-18(30-2)8-5-16)26(27(28)29)25(20)17-6-11-22-23(13-17)33-15-32-22/h4-11,13-14,24-26H,3,12,15H2,1-2H3,(H,28,29)/t24-,25+,26+/m1/s1
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11.3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
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



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041622
PNG
((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-5-hydroxy-3-(4-...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(O)cc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C24H20O6/c1-28-16-6-2-13(3-7-16)21-18-11-15(25)5-8-17(18)22(23(21)24(26)27)14-4-9-19-20(10-14)30-12-29-19/h2-11,21-23,25H,12H2,1H3,(H,26,27)/t21-,22+,23+/m1/s1
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15n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041618
PNG
((1R,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](c2ccccc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C24H20O5/c1-27-16-9-6-14(7-10-16)21-17-4-2-3-5-18(17)22(23(21)24(25)26)15-8-11-19-20(12-15)29-13-28-19/h2-12,21-23H,13H2,1H3,(H,25,26)/t21-,22+,23+/m0/s1
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43n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041621
PNG
((1R,2R,3S)-1,3-Bis-(4-methoxy-phenyl)-indan-2-carb...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccccc12)c1ccc(OC)cc1)C(O)=O
Show InChI InChI=1S/C24H22O4/c1-27-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(23(21)24(25)26)16-9-13-18(28-2)14-10-16/h3-14,21-23H,1-2H3,(H,25,26)/t21-,22+,23+
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422n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50041622
PNG
((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-5-hydroxy-3-(4-...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(O)cc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C24H20O6/c1-28-16-6-2-13(3-7-16)21-18-11-15(25)5-8-17(18)22(23(21)24(26)27)14-4-9-19-20(10-14)30-12-29-19/h2-11,21-23,25H,12H2,1H3,(H,26,27)/t21-,22+,23+/m1/s1
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483n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50041618
PNG
((1R,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](c2ccccc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C24H20O5/c1-27-16-9-6-14(7-10-16)21-17-4-2-3-5-18(17)22(23(21)24(25)26)15-8-11-19-20(12-15)29-13-28-19/h2-12,21-23H,13H2,1H3,(H,25,26)/t21-,22+,23+/m0/s1
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757n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50041616
PNG
((1S,2S,3R)-1-Benzo[1,3]dioxol-5-yl-3-(4-methoxy-ph...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H26O6/c1-3-12-31-19-9-10-20-21(14-19)24(16-4-7-18(30-2)8-5-16)26(27(28)29)25(20)17-6-11-22-23(13-17)33-15-32-22/h4-11,13-14,24-26H,3,12,15H2,1-2H3,(H,28,29)/t24-,25+,26+/m1/s1
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1.04E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50041621
PNG
((1R,2R,3S)-1,3-Bis-(4-methoxy-phenyl)-indan-2-carb...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccccc12)c1ccc(OC)cc1)C(O)=O
Show InChI InChI=1S/C24H22O4/c1-27-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)22(23(21)24(25)26)16-9-13-18(28-2)14-10-16/h3-14,21-23H,1-2H3,(H,25,26)/t21-,22+,23+
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2.44E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041619
PNG
((1S,2S,3R)-1-(4-Methoxy-phenyl)-3-phenyl-indan-2-c...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](c2ccccc12)c1ccccc1)C(O)=O
Show InChI InChI=1S/C23H20O3/c1-26-17-13-11-16(12-14-17)21-19-10-6-5-9-18(19)20(22(21)23(24)25)15-7-3-2-4-8-15/h2-14,20-22H,1H3,(H,24,25)/t20-,21+,22+/m1/s1
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5.67E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human Endothelin A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041620
PNG
((1R,2R,3S)-1,3-Diphenyl-indan-2-carboxylic acid | ...)
Show SMILES OC(=O)[C@H]1[C@@H](c2ccccc2[C@@H]1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H18O2/c23-22(24)21-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(21)16-11-5-2-6-12-16/h1-14,19-21H,(H,23,24)/t19-,20+,21+
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1.12E+4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-A receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50041619
PNG
((1S,2S,3R)-1-(4-Methoxy-phenyl)-3-phenyl-indan-2-c...)
Show SMILES COc1ccc(cc1)[C@@H]1[C@H]([C@@H](c2ccccc12)c1ccccc1)C(O)=O
Show InChI InChI=1S/C23H20O3/c1-26-17-13-11-16(12-14-17)21-19-10-6-5-9-18(19)20(22(21)23(24)25)15-7-3-2-4-8-15/h2-14,20-22H,1H3,(H,24,25)/t20-,21+,22+/m1/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
EDNRB


(Homo sapiens (Human))
BDBM50041620
PNG
((1R,2R,3S)-1,3-Diphenyl-indan-2-carboxylic acid | ...)
Show SMILES OC(=O)[C@H]1[C@@H](c2ccccc2[C@@H]1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H18O2/c23-22(24)21-19(15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(21)16-11-5-2-6-12-16/h1-14,19-21H,(H,23,24)/t19-,20+,21+
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>3.00E+4n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to cloned human ET-B receptor


J Med Chem 37: 1553-7 (1994)


Article DOI: 10.1021/jm00037a003
BindingDB Entry DOI: 10.7270/Q2154G2V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%