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PubMed code 10853654

Compile data set for download or QSAR
Found 18 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))		BDBM50088853
PNG
((2E,4E)-Hexa-2,4-dienoic acid (5S,7aS)-1,7a-dihydr...)
Show SMILES C\C=C\C=C\C(=O)O[C@H]1CC[C@@]2(O)C(O)OCC2=C1 |c:18|
Show InChI InChI=1S/C14H18O5/c1-2-3-4-5-12(15)19-11-6-7-14(17)10(8-11)9-18-13(14)16/h2-5,8,11,13,16-17H,6-7,9H2,1H3/b3-2+,5-4+/t11-,13?,14-/m0/s1
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n/an/a 2.50E+3n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin A receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50088851
PNG
((2E,4E)-Hexa-2,4-dienoic acid (5S,7aS)-7a-hydroxy-...)
Show SMILES C\C=C\C=C\C(=O)O[C@H]1CC[C@@]2(O)C(=O)OCC2=C1 |c:18|
Show InChI InChI=1S/C14H16O5/c1-2-3-4-5-12(15)19-11-6-7-14(17)10(8-11)9-18-13(14)16/h2-5,8,11,17H,6-7,9H2,1H3/b3-2+,5-4+/t11-,14-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin A receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50088852
PNG
((2E,4E)-Hexa-2,4-dienoic acid (5S,7aS)-7a-hydroxy-...)
Show SMILES COC1OCC2=C[C@H](CC[C@@]12O)OC(=O)\C=C\C=C\C |t:5|
Show InChI InChI=1S/C15H20O5/c1-3-4-5-6-13(16)20-12-7-8-15(17)11(9-12)10-19-14(15)18-2/h3-6,9,12,14,17H,7-8,10H2,1-2H3/b4-3+,6-5+/t12-,14?,15-/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin A receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50088849
PNG
((2E,4E,6E)-Octa-2,4,6-trienoic acid (5R,9aS,9bS)-1...)
Show SMILES C\C=C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:11|
Show InChI InChI=1S/C23H32O5/c1-5-6-7-8-9-11-18(24)28-17-14-16-15-27-20(25)23(16,26)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19-20,25-26H,10,12-13,15H2,1-4H3/b6-5+,8-7+,11-9+/t17-,19?,20?,22+,23+/m1/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin A receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50088851
PNG
((2E,4E)-Hexa-2,4-dienoic acid (5S,7aS)-7a-hydroxy-...)
Show SMILES C\C=C\C=C\C(=O)O[C@H]1CC[C@@]2(O)C(=O)OCC2=C1 |c:18|
Show InChI InChI=1S/C14H16O5/c1-2-3-4-5-12(15)19-11-6-7-14(17)10(8-11)9-18-13(14)16/h2-5,8,11,17H,6-7,9H2,1H3/b3-2+,5-4+/t11-,14-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin B receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50088853
PNG
((2E,4E)-Hexa-2,4-dienoic acid (5S,7aS)-1,7a-dihydr...)
Show SMILES C\C=C\C=C\C(=O)O[C@H]1CC[C@@]2(O)C(O)OCC2=C1 |c:18|
Show InChI InChI=1S/C14H18O5/c1-2-3-4-5-12(15)19-11-6-7-14(17)10(8-11)9-18-13(14)16/h2-5,8,11,13,16-17H,6-7,9H2,1H3/b3-2+,5-4+/t11-,13?,14-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin B receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50088852
PNG
((2E,4E)-Hexa-2,4-dienoic acid (5S,7aS)-7a-hydroxy-...)
Show SMILES COC1OCC2=C[C@H](CC[C@@]12O)OC(=O)\C=C\C=C\C |t:5|
Show InChI InChI=1S/C15H20O5/c1-3-4-5-6-13(16)20-12-7-8-15(17)11(9-12)10-19-14(15)18-2/h3-6,9,12,14,17H,7-8,10H2,1-2H3/b4-3+,6-5+/t12-,14?,15-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin B receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50088849
PNG
((2E,4E,6E)-Octa-2,4,6-trienoic acid (5R,9aS,9bS)-1...)
Show SMILES C\C=C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:11|
Show InChI InChI=1S/C23H32O5/c1-5-6-7-8-9-11-18(24)28-17-14-16-15-27-20(25)23(16,26)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19-20,25-26H,10,12-13,15H2,1-4H3/b6-5+,8-7+,11-9+/t17-,19?,20?,22+,23+/m1/s1
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n/an/a 4.10E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin B receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50088850
PNG
((2E,4E)-Hexa-2,4-dienoic acid (5R,9aS,9bS)-1,9b-di...)
Show SMILES C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:9|
Show InChI InChI=1S/C21H30O5/c1-5-6-7-9-16(22)26-15-12-14-13-25-18(23)21(14,24)20(4)11-8-10-19(2,3)17(15)20/h5-7,9,12,15,17-18,23-24H,8,10-11,13H2,1-4H3/b6-5+,9-7+/t15-,17?,18?,20+,21+/m1/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards rabbit Endothelin A receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50088848
PNG
((2E,4E,6E)-Octa-2,4,6-trienoic acid (5R,9aS,9bS)-9...)
Show SMILES C\C=C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:11|
Show InChI InChI=1S/C23H30O5/c1-5-6-7-8-9-11-18(24)28-17-14-16-15-27-20(25)23(16,26)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,26H,10,12-13,15H2,1-4H3/b6-5+,8-7+,11-9+/t17-,19?,22+,23+/m1/s1
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n/an/a 5.00E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin A receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50088849
PNG
((2E,4E,6E)-Octa-2,4,6-trienoic acid (5R,9aS,9bS)-1...)
Show SMILES C\C=C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:11|
Show InChI InChI=1S/C23H32O5/c1-5-6-7-8-9-11-18(24)28-17-14-16-15-27-20(25)23(16,26)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19-20,25-26H,10,12-13,15H2,1-4H3/b6-5+,8-7+,11-9+/t17-,19?,20?,22+,23+/m1/s1
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n/an/a 6.20E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin A receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50088849
PNG
((2E,4E,6E)-Octa-2,4,6-trienoic acid (5R,9aS,9bS)-1...)
Show SMILES C\C=C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:11|
Show InChI InChI=1S/C23H32O5/c1-5-6-7-8-9-11-18(24)28-17-14-16-15-27-20(25)23(16,26)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19-20,25-26H,10,12-13,15H2,1-4H3/b6-5+,8-7+,11-9+/t17-,19?,20?,22+,23+/m1/s1
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n/an/a 6.50E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards rabbit Endothelin A receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50088850
PNG
((2E,4E)-Hexa-2,4-dienoic acid (5R,9aS,9bS)-1,9b-di...)
Show SMILES C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:9|
Show InChI InChI=1S/C21H30O5/c1-5-6-7-9-16(22)26-15-12-14-13-25-18(23)21(14,24)20(4)11-8-10-19(2,3)17(15)20/h5-7,9,12,15,17-18,23-24H,8,10-11,13H2,1-4H3/b6-5+,9-7+/t15-,17?,18?,20+,21+/m1/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards rabbit Endothelin B receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50088848
PNG
((2E,4E,6E)-Octa-2,4,6-trienoic acid (5R,9aS,9bS)-9...)
Show SMILES C\C=C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:11|
Show InChI InChI=1S/C23H30O5/c1-5-6-7-8-9-11-18(24)28-17-14-16-15-27-20(25)23(16,26)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,26H,10,12-13,15H2,1-4H3/b6-5+,8-7+,11-9+/t17-,19?,22+,23+/m1/s1
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n/an/a 7.30E+4n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin B receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50088848
PNG
((2E,4E,6E)-Octa-2,4,6-trienoic acid (5R,9aS,9bS)-9...)
Show SMILES C\C=C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:11|
Show InChI InChI=1S/C23H30O5/c1-5-6-7-8-9-11-18(24)28-17-14-16-15-27-20(25)23(16,26)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,26H,10,12-13,15H2,1-4H3/b6-5+,8-7+,11-9+/t17-,19?,22+,23+/m1/s1
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n/an/a 1.35E+5n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards rabbit Endothelin B receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50088850
PNG
((2E,4E)-Hexa-2,4-dienoic acid (5R,9aS,9bS)-1,9b-di...)
Show SMILES C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:9|
Show InChI InChI=1S/C21H30O5/c1-5-6-7-9-16(22)26-15-12-14-13-25-18(23)21(14,24)20(4)11-8-10-19(2,3)17(15)20/h5-7,9,12,15,17-18,23-24H,8,10-11,13H2,1-4H3/b6-5+,9-7+/t15-,17?,18?,20+,21+/m1/s1
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n/an/a 1.48E+5n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards human Endothelin B receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50088848
PNG
((2E,4E,6E)-Octa-2,4,6-trienoic acid (5R,9aS,9bS)-9...)
Show SMILES C\C=C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:11|
Show InChI InChI=1S/C23H30O5/c1-5-6-7-8-9-11-18(24)28-17-14-16-15-27-20(25)23(16,26)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,26H,10,12-13,15H2,1-4H3/b6-5+,8-7+,11-9+/t17-,19?,22+,23+/m1/s1
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n/an/a 1.55E+5n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards rabbit Endothelin A receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50088850
PNG
((2E,4E)-Hexa-2,4-dienoic acid (5R,9aS,9bS)-1,9b-di...)
Show SMILES C\C=C\C=C\C(=O)O[C@@H]1C=C2COC(O)[C@]2(O)[C@@]2(C)CCCC(C)(C)C12 |t:9|
Show InChI InChI=1S/C21H30O5/c1-5-6-7-9-16(22)26-15-12-14-13-25-18(23)21(14,24)20(4)11-8-10-19(2,3)17(15)20/h5-7,9,12,15,17-18,23-24H,8,10-11,13H2,1-4H3/b6-5+,9-7+/t15-,17?,18?,20+,21+/m1/s1
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n/an/a>2.50E+5n/an/an/an/an/an/a



Iowa State University

Curated by ChEMBL


Assay Description
Tested for binding affinity of the compound towards rabbit Endothelin B receptor

Bioorg Med Chem Lett 10: 895-7 (2000)


BindingDB Entry DOI: 10.7270/Q2862FNT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%