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PubMed code 11755336

Compile data set for download or QSAR
Found 43 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))		BDBM50108204
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(2-ethoxy-4-methyl-be...)
Show SMILES CCOc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H27N3O7S/c1-4-36-24-11-16(2)5-10-25(24)39(34,35)30-28(33)26(17-7-9-22-23(13-17)38-15-37-22)20-14-31(3)21-12-18(27(29)32)6-8-19(20)21/h5-14,26H,4,15H2,1-3H3,(H2,29,32)(H,30,33)
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n/an/a 0.550n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108202
PNG
((S)-2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-methoxy-...)
Show SMILES COc1cc(OC)nc(O[C@H](C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108192
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(2-methoxy-4-methyl-b...)
Show SMILES COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H25N3O7S/c1-15-4-9-24(23(10-15)35-3)38(33,34)29-27(32)25(16-6-8-21-22(12-16)37-14-36-21)19-13-30(2)20-11-17(26(28)31)5-7-18(19)20/h4-13,25H,14H2,1-3H3,(H2,28,31)(H,29,32)
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n/an/a 1.10n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108194
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-oxo-2-(toluene-4-sulf...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H23N3O6S/c1-15-3-7-18(8-4-15)36(32,33)28-26(31)24(16-6-10-22-23(12-16)35-14-34-22)20-13-29(2)21-11-17(25(27)30)5-9-19(20)21/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31)
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n/an/a 1.80n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108187
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H27N3O6S/c1-16(2)17-4-8-20(9-5-17)38(34,35)30-28(33)26(18-7-11-24-25(13-18)37-15-36-24)22-14-31(3)23-12-19(27(29)32)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H2,29,32)(H,30,33)
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n/an/a 2.30n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108185
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-benzenesul...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H23N3O7S/c1-29-13-20(19-9-3-16(25(27)30)11-21(19)29)24(15-4-10-22-23(12-15)36-14-35-22)26(31)28-37(32,33)18-7-5-17(34-2)6-8-18/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31)
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n/an/a 2.80n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108193
PNG
(2-[2-Benzo[1,3]dioxol-5-yl-2-(6-carbamoyl-1-methyl...)
Show SMILES Cn1cc(C(C(=O)NS(=O)(=O)c2ccccc2C(O)=O)c2ccc3OCOc3c2)c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C26H21N3O8S/c1-29-12-18(16-8-6-15(24(27)30)10-19(16)29)23(14-7-9-20-21(11-14)37-13-36-20)25(31)28-38(34,35)22-5-3-2-4-17(22)26(32)33/h2-12,23H,13H2,1H3,(H2,27,30)(H,28,31)(H,32,33)
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n/an/a 3.10n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108196
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c2ccc3OCOc3c2)c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C29H29N3O6S/c1-4-32-15-23(22-11-7-20(28(30)33)13-24(22)32)27(19-8-12-25-26(14-19)38-16-37-25)29(34)31-39(35,36)21-9-5-18(6-10-21)17(2)3/h5-15,17,27H,4,16H2,1-3H3,(H2,30,33)(H,31,34)
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n/an/a 3.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108191
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(2-methoxy-benzenesul...)
Show SMILES COc1ccccc1S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H23N3O7S/c1-29-13-18(17-9-7-16(25(27)30)11-19(17)29)24(15-8-10-20-22(12-15)36-14-35-20)26(31)28-37(32,33)23-6-4-3-5-21(23)34-2/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108203
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-oxo-2-(toluene-2-sulf...)
Show SMILES Cc1ccccc1S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H23N3O6S/c1-15-5-3-4-6-23(15)36(32,33)28-26(31)24(16-8-10-21-22(12-16)35-14-34-21)19-13-29(2)20-11-17(25(27)30)7-9-18(19)20/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31)
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n/an/a 5.20n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108195
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-oxo-2-(4-trifluoromet...)
Show SMILES Cn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c2ccc3OCOc3c2)c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C26H20F3N3O6S/c1-32-12-19(18-8-2-15(24(30)33)10-20(18)32)23(14-3-9-21-22(11-14)38-13-37-21)25(34)31-39(35,36)17-6-4-16(5-7-17)26(27,28)29/h2-12,23H,13H2,1H3,(H2,30,33)(H,31,34)
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n/an/a 6.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108200
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-chloro-benzenesulf...)
Show SMILES Cn1cc(C(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2ccc3OCOc3c2)c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C25H20ClN3O6S/c1-29-12-19(18-8-2-15(24(27)30)10-20(18)29)23(14-3-9-21-22(11-14)35-13-34-21)25(31)28-36(32,33)17-6-4-16(26)5-7-17/h2-12,23H,13H2,1H3,(H2,27,30)(H,28,31)
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n/an/a 7.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108197
PNG
(3-(2-Benzenesulfonylamino-1-benzo[1,3]dioxol-5-yl-...)
Show SMILES Cn1cc(C(C(=O)NS(=O)(=O)c2ccccc2)c2ccc3OCOc3c2)c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C25H21N3O6S/c1-28-13-19(18-9-7-16(24(26)29)11-20(18)28)23(15-8-10-21-22(12-15)34-14-33-21)25(30)27-35(31,32)17-5-3-2-4-6-17/h2-13,23H,14H2,1H3,(H2,26,29)(H,27,30)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108202
PNG
((S)-2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-methoxy-...)
Show SMILES COc1cc(OC)nc(O[C@H](C(O)=O)C(OC)(c2ccccc2)c2ccccc2)n1
Show InChI InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108188
PNG
(CHEMBL279947 | N-[2-Benzo[1,3]dioxol-5-yl-2-(6-hyd...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(CO)ccc12)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H28N2O6S/c1-17(2)19-5-8-21(9-6-19)37(33,34)29-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-14-30(3)24-12-18(15-31)4-10-22(23)24/h4-14,17,27,31H,15-16H2,1-3H3,(H,29,32)
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n/an/a 19n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50451439
PNG
(CHEMBL2114305)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26N2O7S/c1-16(2)17-4-8-20(9-5-17)38(34,35)29-27(31)26(18-7-11-24-25(13-18)37-15-36-24)22-14-30(3)23-12-19(28(32)33)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H,29,31)(H,32,33)
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n/an/a 22n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108198
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c2ccc3OCOc3c2)c2ccc(cc12)C(=O)NC
Show InChI InChI=1S/C30H31N3O6S/c1-5-33-16-24(23-12-8-21(14-25(23)33)29(34)31-4)28(20-9-13-26-27(15-20)39-17-38-26)30(35)32-40(36,37)22-10-6-19(7-11-22)18(2)3/h6-16,18,28H,5,17H2,1-4H3,(H,31,34)(H,32,35)
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n/an/a 30n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108190
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1c[nH]c2cc(ccc12)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H24N2O7S/c1-15(2)16-3-7-19(8-4-16)37(33,34)29-26(30)25(17-6-10-23-24(12-17)36-14-35-23)21-13-28-22-11-18(27(31)32)5-9-20(21)22/h3-13,15,25,28H,14H2,1-2H3,(H,29,30)(H,31,32)
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n/an/a 31n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108207
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c2ccc3OCOc3c2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C29H28N2O7S/c1-4-31-15-23(22-11-7-20(29(33)34)13-24(22)31)27(19-8-12-25-26(14-19)38-16-37-25)28(32)30-39(35,36)21-9-5-18(6-10-21)17(2)3/h5-15,17,27H,4,16H2,1-3H3,(H,30,32)(H,33,34)
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n/an/a 32n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108187
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H27N3O6S/c1-16(2)17-4-8-20(9-5-17)38(34,35)30-28(33)26(18-7-11-24-25(13-18)37-15-36-24)22-14-31(3)23-12-19(27(29)32)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H2,29,32)(H,30,33)
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n/an/a 34n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108205
PNG
(CHEMBL281378 | N-{2-Benzo[1,3]dioxol-5-yl-2-[1-met...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)-c1nn[nH]n1)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26N6O5S/c1-16(2)17-4-8-20(9-5-17)40(36,37)31-28(35)26(18-7-11-24-25(13-18)39-15-38-24)22-14-34(3)23-12-19(6-10-21(22)23)27-29-32-33-30-27/h4-14,16,26H,15H2,1-3H3,(H,31,35)(H,29,30,32,33)
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n/an/a 35n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108199
PNG
(CHEMBL279703 | N-[2-(6-Aminomethyl-1-methyl-1H-ind...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(CN)ccc12)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H29N3O5S/c1-17(2)19-5-8-21(9-6-19)37(33,34)30-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-15-31(3)24-12-18(14-29)4-10-22(23)24/h4-13,15,17,27H,14,16,29H2,1-3H3,(H,30,32)
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n/an/a 38n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108201
PNG
(CHEMBL274758 | N-[2-Benzo[1,3]dioxol-5-yl-2-(6-cya...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C#N)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H25N3O5S/c1-17(2)19-5-8-21(9-6-19)37(33,34)30-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-15-31(3)24-12-18(14-29)4-10-22(23)24/h4-13,15,17,27H,16H2,1-3H3,(H,30,32)
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n/an/a 61n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108196
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c2ccc3OCOc3c2)c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C29H29N3O6S/c1-4-32-15-23(22-11-7-20(28(30)33)13-24(22)32)27(19-8-12-25-26(14-19)38-16-37-25)29(34)31-39(35,36)21-9-5-18(6-10-21)17(2)3/h5-15,17,27H,4,16H2,1-3H3,(H2,30,33)(H,31,34)
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n/an/a 68n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108189
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c2ccc3OCOc3c2)c2ccc(cc12)C(=O)N(C)C
Show InChI InChI=1S/C31H33N3O6S/c1-6-34-17-25(24-13-9-22(15-26(24)34)31(36)33(4)5)29(21-10-14-27-28(16-21)40-18-39-27)30(35)32-41(37,38)23-11-7-20(8-12-23)19(2)3/h7-17,19,29H,6,18H2,1-5H3,(H,32,35)
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n/an/a 72n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108185
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-benzenesul...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H23N3O7S/c1-29-13-20(19-9-3-16(25(27)30)11-21(19)29)24(15-4-10-22-23(12-15)36-14-35-22)26(31)28-37(32,33)18-7-5-17(34-2)6-8-18/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31)
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n/an/a 94n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108206
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES COC(=O)c1ccc2c(cn(C)c2c1)C(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28N2O7S/c1-17(2)18-5-9-21(10-6-18)39(34,35)30-28(32)27(19-8-12-25-26(14-19)38-16-37-25)23-15-31(3)24-13-20(29(33)36-4)7-11-22(23)24/h5-15,17,27H,16H2,1-4H3,(H,30,32)
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n/an/a 100n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108199
PNG
(CHEMBL279703 | N-[2-(6-Aminomethyl-1-methyl-1H-ind...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(CN)ccc12)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H29N3O5S/c1-17(2)19-5-8-21(9-6-19)37(33,34)30-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-15-31(3)24-12-18(14-29)4-10-22(23)24/h4-13,15,17,27H,14,16,29H2,1-3H3,(H,30,32)
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n/an/a 204n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50108186
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c2ccc3OCOc3c2)c2ccc(cc12)C(=O)OC
Show InChI InChI=1S/C30H30N2O7S/c1-5-32-16-24(23-12-8-21(14-25(23)32)30(34)37-4)28(20-9-13-26-27(15-20)39-17-38-26)29(33)31-40(35,36)22-10-6-19(7-11-22)18(2)3/h6-16,18,28H,5,17H2,1-4H3,(H,31,33)
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n/an/a 210n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108198
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c2ccc3OCOc3c2)c2ccc(cc12)C(=O)NC
Show InChI InChI=1S/C30H31N3O6S/c1-5-33-16-24(23-12-8-21(14-25(23)33)29(34)31-4)28(20-9-13-26-27(15-20)39-17-38-26)30(35)32-40(36,37)22-10-6-19(7-11-22)18(2)3/h6-16,18,28H,5,17H2,1-4H3,(H,31,34)(H,32,35)
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n/an/a 210n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108195
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-oxo-2-(4-trifluoromet...)
Show SMILES Cn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(F)(F)F)c2ccc3OCOc3c2)c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C26H20F3N3O6S/c1-32-12-19(18-8-2-15(24(30)33)10-20(18)32)23(14-3-9-21-22(11-14)38-13-37-21)25(34)31-39(35,36)17-6-4-16(5-7-17)26(27,28)29/h2-12,23H,13H2,1H3,(H2,30,33)(H,31,34)
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n/an/a 228n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108192
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(2-methoxy-4-methyl-b...)
Show SMILES COc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H25N3O7S/c1-15-4-9-24(23(10-15)35-3)38(33,34)29-27(32)25(16-6-8-21-22(12-16)37-14-36-21)19-13-30(2)20-11-17(26(28)31)5-7-18(19)20/h4-13,25H,14H2,1-3H3,(H2,28,31)(H,29,32)
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n/an/a 302n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108191
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(2-methoxy-benzenesul...)
Show SMILES COc1ccccc1S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H23N3O7S/c1-29-13-18(17-9-7-16(25(27)30)11-19(17)29)24(15-8-10-20-22(12-15)36-14-35-20)26(31)28-37(32,33)23-6-4-3-5-21(23)34-2/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31)
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Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108204
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(2-ethoxy-4-methyl-be...)
Show SMILES CCOc1cc(C)ccc1S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H27N3O7S/c1-4-36-24-11-16(2)5-10-25(24)39(34,35)30-28(33)26(17-7-9-22-23(13-17)38-15-37-22)20-14-31(3)21-12-18(27(29)32)6-8-19(20)21/h5-14,26H,4,15H2,1-3H3,(H2,29,32)(H,30,33)
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n/an/a 397n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108188
PNG
(CHEMBL279947 | N-[2-Benzo[1,3]dioxol-5-yl-2-(6-hyd...)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(CO)ccc12)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H28N2O6S/c1-17(2)19-5-8-21(9-6-19)37(33,34)29-28(32)27(20-7-11-25-26(13-20)36-16-35-25)23-14-30(3)24-12-18(15-31)4-10-22(23)24/h4-14,17,27,31H,15-16H2,1-3H3,(H,29,32)
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Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108189
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c2ccc3OCOc3c2)c2ccc(cc12)C(=O)N(C)C
Show InChI InChI=1S/C31H33N3O6S/c1-6-34-17-25(24-13-9-22(15-26(24)34)31(36)33(4)5)29(21-10-14-27-28(16-21)40-18-39-27)30(35)32-41(37,38)23-11-7-20(8-12-23)19(2)3/h7-17,19,29H,6,18H2,1-5H3,(H,32,35)
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Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108194
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-oxo-2-(toluene-4-sulf...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H23N3O6S/c1-15-3-7-18(8-4-15)36(32,33)28-26(31)24(16-6-10-22-23(12-16)35-14-34-22)20-13-29(2)21-11-17(25(27)30)5-9-19(20)21/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31)
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n/an/a 774n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108193
PNG
(2-[2-Benzo[1,3]dioxol-5-yl-2-(6-carbamoyl-1-methyl...)
Show SMILES Cn1cc(C(C(=O)NS(=O)(=O)c2ccccc2C(O)=O)c2ccc3OCOc3c2)c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C26H21N3O8S/c1-29-12-18(16-8-6-15(24(27)30)10-19(16)29)23(14-7-9-20-21(11-14)37-13-36-20)25(31)28-38(34,35)22-5-3-2-4-17(22)26(32)33/h2-12,23H,13H2,1H3,(H2,27,30)(H,28,31)(H,32,33)
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n/an/a 846n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108203
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-oxo-2-(toluene-2-sulf...)
Show SMILES Cc1ccccc1S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(N)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H23N3O6S/c1-15-5-3-4-6-23(15)36(32,33)28-26(31)24(16-8-10-21-22(12-16)35-14-34-21)19-13-29(2)20-11-17(25(27)30)7-9-18(19)20/h3-13,24H,14H2,1-2H3,(H2,27,30)(H,28,31)
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n/an/a 1.06E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108200
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-chloro-benzenesulf...)
Show SMILES Cn1cc(C(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2ccc3OCOc3c2)c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C25H20ClN3O6S/c1-29-12-19(18-8-2-15(24(27)30)10-20(18)29)23(14-3-9-21-22(11-14)35-13-34-21)25(31)28-36(32,33)17-6-4-16(26)5-7-17/h2-12,23H,13H2,1H3,(H2,27,30)(H,28,31)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50451439
PNG
(CHEMBL2114305)
Show SMILES CC(C)c1ccc(cc1)S(=O)(=O)NC(=O)C(c1cn(C)c2cc(ccc12)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26N2O7S/c1-16(2)17-4-8-20(9-5-17)38(34,35)29-27(31)26(18-7-11-24-25(13-18)37-15-36-24)22-14-30(3)23-12-19(28(32)33)6-10-21(22)23/h4-14,16,26H,15H2,1-3H3,(H,29,31)(H,32,33)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108207
PNG
(3-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(cc2)C(C)C)c2ccc3OCOc3c2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C29H28N2O7S/c1-4-31-15-23(22-11-7-20(29(33)34)13-24(22)31)27(19-8-12-25-26(14-19)38-16-37-25)28(32)30-39(35,36)21-9-5-18(6-10-21)17(2)3/h5-15,17,27H,4,16H2,1-3H3,(H,30,32)(H,33,34)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50108197
PNG
(3-(2-Benzenesulfonylamino-1-benzo[1,3]dioxol-5-yl-...)
Show SMILES Cn1cc(C(C(=O)NS(=O)(=O)c2ccccc2)c2ccc3OCOc3c2)c2ccc(cc12)C(N)=O
Show InChI InChI=1S/C25H21N3O6S/c1-28-13-19(18-9-7-16(24(26)29)11-20(18)28)23(15-8-10-21-22(12-15)34-14-33-21)25(30)27-35(31,32)17-5-3-2-4-6-17/h2-13,23H,14H2,1H3,(H2,26,29)(H,27,30)
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n/an/a 2.57E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity towards human cloned endothelin B receptor by [125I]-ET-1 displacement.

Bioorg Med Chem Lett 12: 125-8 (2001)


BindingDB Entry DOI: 10.7270/Q2JH3KG6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%