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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Endothelin B receptor' AND taxid = 10090   
Target
(Institution)
LigandTarget
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 B receptor


(Mus musculus)
BDBM50304497
PNG
(2-(5-{[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-2-(4-me...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOc2ccc(cc2)S(C)(=O)=O)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C36H34O12S/c1-41-25-8-6-24(7-9-25)36(38)28(33(35(37)48-36)23-5-14-29-30(20-23)47-21-46-29)17-22-18-31(42-2)34(43-3)32(19-22)45-16-15-44-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3
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1.26n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50336697
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{4-[4-(2-...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CCCCOc3cccnc3F)nn2)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C46H51FN4O13/c1-54-35-12-10-33(11-13-35)46(53)36(42(45(52)64-46)32-9-14-37-39(28-32)63-30-62-37)25-31-26-40(55-2)43(56-3)41(27-31)61-24-23-59-22-21-58-20-19-57-18-16-51-29-34(49-50-51)7-4-5-17-60-38-8-6-15-48-44(38)47/h6,8-15,26-29,53H,4-5,7,16-25,30H2,1-3H3
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37n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50304499
PNG
(3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-[4-(2-bromoeth...)
Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCBr)cc2)c2ccc3OCOc3c2)cc(OC)c1OC
Show InChI InChI=1S/C29H27BrO9/c1-33-24-13-17(14-25(34-2)27(24)35-3)12-21-26(18-4-9-22-23(15-18)38-16-37-22)28(31)39-29(21,32)19-5-7-20(8-6-19)36-11-10-30/h4-9,13-15,32H,10-12,16H2,1-3H3
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72n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50304495
PNG
(2-{4-[4-(Benzo[1,3]dioxol-5-yl)-2-hydroxy-5-oxo-3-...)
Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCOc3ccc(cc3)S(C)(=O)=O)cc2)c2ccc3OCOc3c2)cc(OC)c1OC
Show InChI InChI=1S/C36H34O12S/c1-41-31-18-22(19-32(42-2)34(31)43-3)17-28-33(23-5-14-29-30(20-23)47-21-46-29)35(37)48-36(28,38)24-6-8-25(9-7-24)44-15-16-45-26-10-12-27(13-11-26)49(4,39)40/h5-14,18-20,38H,15-17,21H2,1-4H3
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96n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50304498
PNG
(3-Benzo[1,3]dioxol-5-yl-5-[4-(2-fluoroethoxy)pheny...)
Show SMILES COc1cc(CC2=C(C(=O)OC2(O)c2ccc(OCCF)cc2)c2ccc3OCOc3c2)cc(OC)c1OC
Show InChI InChI=1S/C29H27FO9/c1-33-24-13-17(14-25(34-2)27(24)35-3)12-21-26(18-4-9-22-23(15-18)38-16-37-22)28(31)39-29(21,32)19-5-7-20(8-6-19)36-11-10-30/h4-9,13-15,32H,10-12,16H2,1-3H3
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98n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50304494
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-bromoethoxy)-4,5-d...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCBr)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H27BrO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3
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170n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50304496
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-fluoroethoxy)-4,5-...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCF)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H27FO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3
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240n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50304496
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-fluoroethoxy)-4,5-...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCF)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H27FO9/c1-33-20-7-5-19(6-8-20)29(32)21(12-17-13-24(34-2)27(35-3)25(14-17)36-11-10-30)26(28(31)39-29)18-4-9-22-23(15-18)38-16-37-22/h4-9,13-15,32H,10-12,16H2,1-3H3
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240n/an/an/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50336699
PNG
(CHEMBL1672884 | N-[1-(2-{2-[2-(2-{5-[4-Benzo[1,3]d...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C45H49FN4O14S/c1-49(65(53,54)36-12-8-33(46)9-13-36)27-34-28-50(48-47-34)15-16-58-17-18-59-19-20-60-21-22-61-41-25-30(24-40(56-3)43(41)57-4)23-37-42(31-5-14-38-39(26-31)63-29-62-38)44(51)64-45(37,52)32-6-10-35(55-2)11-7-32/h5-14,24-26,28,52H,15-23,27,29H2,1-4H3
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288n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50336694
PNG
(3-Benzo[1,3]dioxol-5-yl-4-{3-(2-(2-(2-(2-fluoroeth...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCF)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C35H39FO12/c1-39-26-7-5-25(6-8-26)35(38)27(32(34(37)48-35)24-4-9-28-29(21-24)47-22-46-28)18-23-19-30(40-2)33(41-3)31(20-23)45-17-16-44-15-14-43-13-12-42-11-10-36/h4-9,19-21,38H,10-18,22H2,1-3H3
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418n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50336698
PNG
(CHEMBL1672885 | N-[1-(2-{2-[2-(2-{5-[4-Benzo[1,3]d...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C44H47FN4O14S/c1-54-34-9-5-31(6-10-34)44(51)36(41(43(50)63-44)30-4-13-37-38(25-30)62-28-61-37)22-29-23-39(55-2)42(56-3)40(24-29)60-21-20-59-19-18-58-17-16-57-15-14-49-27-33(47-48-49)26-46-64(52,53)35-11-7-32(45)8-12-35/h4-13,23-25,27,46,51H,14-22,26,28H2,1-3H3
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893n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50336696
PNG
(3-Benzo[1,3]dioxol-5-yl-4-[3-(2-{2-[2-(2-{1-[2-(2-...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCOCc2cn(CCOCCOCCOCCOc3cccnc3F)nn2)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C51H61FN4O17/c1-59-40-9-7-38(8-10-40)51(58)41(47(50(57)73-51)37-6-11-42-44(32-37)72-35-71-42)29-36-30-45(60-2)48(61-3)46(31-36)70-28-26-67-22-20-64-17-18-65-23-24-68-34-39-33-56(55-54-39)13-14-62-15-16-63-19-21-66-25-27-69-43-5-4-12-53-49(43)52/h4-12,30-33,58H,13-29,34-35H2,1-3H3
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5.34E+3n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50336700
PNG
(3-Benzo[1,3]dioxol-5-yl-4-{3-[2-(2-{2-[2-(4-fluoro...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCCOCCOCCOCCn2cc(CF)nn2)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C38H42FN3O12/c1-45-29-7-5-27(6-8-29)38(44)30(35(37(43)54-38)26-4-9-31-32(21-26)53-24-52-31)18-25-19-33(46-2)36(47-3)34(20-25)51-17-16-50-15-14-49-13-12-48-11-10-42-23-28(22-39)40-41-42/h4-9,19-21,23,44H,10-18,22,24H2,1-3H3
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6.45E+3n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
BDBM50336695
PNG
(3-Benzo[1,3]dioxol-5-yl-4-{3-[1-(2-{2-[2-(2-fluoro...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OCc2cn(CCOCCOCCOCCF)nn2)c1)c1ccc2OCOc2c1
Show InChI InChI=1S/C38H42FN3O12/c1-45-29-7-5-27(6-8-29)38(44)30(35(37(43)54-38)26-4-9-31-32(21-26)53-24-52-31)18-25-19-33(46-2)36(47-3)34(20-25)51-23-28-22-42(41-40-28)11-13-49-15-17-50-16-14-48-12-10-39/h4-9,19-22,44H,10-18,23-24H2,1-3H3
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8.45E+3n/an/an/an/an/an/an/an/a



University Hospital Mu£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventricles membranes after 2 hrs by gamma counting


Citation and Details
More data for this
Ligand-Target Pair
Endothelin B receptor


(Mus musculus)
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
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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n/an/a 780n/an/an/an/an/an/a



University Hospital M£nster

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes


Citation and Details
More data for this
Ligand-Target Pair