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Compile Data Set for Download or QSAR

Found 42 hits from Encysive Pharmaceuticals Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
EDNRA


(RAT)
BDBM50143784
PNG
((5S,6R,7R)-5-Benzo[1,3]dioxol-5-yl-2-butyl-7-[2-((...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1C[C@H](C)C(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
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0.0340n/an/an/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(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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0.0340n/an/an/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50058126
PNG
(2-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
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0.430n/an/an/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50091105
PNG
(4''-Oxazol-2-yl-biphenyl-2-sulfonic acid (3,4-dime...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2)-c2ncco2)c1C
Show InChI InChI=1S/C20H17N3O4S/c1-13-14(2)22-27-19(13)23-28(24,25)18-6-4-3-5-17(18)15-7-9-16(10-8-15)20-21-11-12-26-20/h3-12,23H,1-2H3
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1.40n/an/an/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
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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6n/an/an/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50061101
PNG
(4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
Show InChI InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
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6.5n/an/an/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143796
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CC(=O)c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H20ClN3O5S2/c1-9-8-10(2)17(15(11(9)3)13(5)25)22-19(26)18-14(6-7-30-18)31(27,28)24-20-16(21)12(4)23-29-20/h6-8,24H,1-5H3,(H,22,26)
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n/an/a 0.0200n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143792
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CC(N=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C19H19ClN4O5S2/c1-9-7-10(2)16(13(8-9)11(3)22-26)21-18(25)17-14(5-6-30-17)31(27,28)24-19-15(20)12(4)23-29-19/h5-8,11,24H,1-4H3,(H,21,25)
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n/an/a 0.0200n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143797
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2S(C)(=O)=O)c1Cl
Show InChI InChI=1S/C18H18ClN3O6S3/c1-9-7-10(2)15(13(8-9)30(4,24)25)20-17(23)16-12(5-6-29-16)31(26,27)22-18-14(19)11(3)21-28-18/h5-8,22H,1-4H3,(H,20,23)
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n/an/a 0.0300n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143802
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(=O)C2CC2)c1Cl
Show InChI InChI=1S/C21H20ClN3O5S2/c1-10-8-11(2)17(14(9-10)18(26)13-4-5-13)23-20(27)19-15(6-7-31-19)32(28,29)25-21-16(22)12(3)24-30-21/h6-9,13,25H,4-5H2,1-3H3,(H,23,27)
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n/an/a 0.0300n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143786
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CCC(=O)c1c(C)c(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C21H22ClN3O5S2/c1-6-14(26)16-12(4)10(2)9-11(3)18(16)23-20(27)19-15(7-8-31-19)32(28,29)25-21-17(22)13(5)24-30-21/h7-9,25H,6H2,1-5H3,(H,23,27)
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n/an/a 0.0300n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143783
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CO\N=C(/C)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H21ClN4O5S2/c1-10-8-11(2)17(14(9-10)12(3)23-29-5)22-19(26)18-15(6-7-31-18)32(27,28)25-20-16(21)13(4)24-30-20/h6-9,25H,1-5H3,(H,22,26)/b23-12+
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n/an/a 0.0400n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143778
PNG
(2-{[3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-t...)
Show SMILES COC(=O)c1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C18H16ClN3O6S2/c1-9-4-5-12(11(8-9)18(24)27-3)20-16(23)15-13(6-7-29-15)30(25,26)22-17-14(19)10(2)21-28-17/h4-8,22H,1-3H3,(H,20,23)
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n/an/a 0.0400n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50098777
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C19H18ClN3O5S2/c1-9-7-10(2)16(13(8-9)12(4)24)21-18(25)17-14(5-6-29-17)30(26,27)23-19-15(20)11(3)22-28-19/h5-8,23H,1-4H3,(H,21,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143773
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C)c2C#N)c1Cl
Show InChI InChI=1S/C19H17ClN4O4S2/c1-9-7-10(2)16(13(8-21)11(9)3)22-18(25)17-14(5-6-29-17)30(26,27)24-19-15(20)12(4)23-28-19/h5-7,24H,1-4H3,(H,22,25)
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n/an/a 0.0500n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143789
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CC(C)S(=O)(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H22ClN3O6S3/c1-10(2)32(26,27)15-9-11(3)8-12(4)17(15)22-19(25)18-14(6-7-31-18)33(28,29)24-20-16(21)13(5)23-30-20/h6-10,24H,1-5H3,(H,22,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143801
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CCC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H20ClN3O5S2/c1-5-14(25)13-9-10(2)8-11(3)17(13)22-19(26)18-15(6-7-30-18)31(27,28)24-20-16(21)12(4)23-29-20/h6-9,24H,5H2,1-4H3,(H,22,26)
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n/an/a 0.0600n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143785
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CCCS(=O)(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H22ClN3O6S3/c1-5-8-32(26,27)15-10-11(2)9-12(3)17(15)22-19(25)18-14(6-7-31-18)33(28,29)24-20-16(21)13(4)23-30-20/h6-7,9-10,24H,5,8H2,1-4H3,(H,22,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143788
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CN(C)C(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H21ClN4O5S2/c1-10-8-11(2)16(13(9-10)20(27)25(4)5)22-18(26)17-14(6-7-31-17)32(28,29)24-19-15(21)12(3)23-30-19/h6-9,24H,1-5H3,(H,22,26)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143787
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2-c2ncco2)c1Cl
Show InChI InChI=1S/C20H17ClN4O5S2/c1-10-8-11(2)16(13(9-10)19-22-5-6-29-19)23-18(26)17-14(4-7-31-17)32(27,28)25-20-15(21)12(3)24-30-20/h4-9,25H,1-3H3,(H,23,26)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143780
PNG
(3-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-thiophene-...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C)c2C#N)c1C
Show InChI InChI=1S/C20H20N4O4S2/c1-10-8-11(2)17(15(9-21)12(10)3)22-19(25)18-16(6-7-29-18)30(26,27)24-20-13(4)14(5)23-28-20/h6-8,24H,1-5H3,(H,22,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143793
PNG
(3-(3,4-Dimethyl-isoxazol-5-ylsulfamoyl)-thiophene-...)
Show SMILES CC(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)
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Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143794
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2Cl)c1Cl
Show InChI InChI=1S/C17H15Cl2N3O4S2/c1-8-6-9(2)14(11(18)7-8)20-16(23)15-12(4-5-27-15)28(24,25)22-17-13(19)10(3)21-26-17/h4-7,22H,1-3H3,(H,20,23)
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n/an/a 0.0900n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143774
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(=O)CS(C)(=O)=O)c1Cl
Show InChI InChI=1S/C20H20ClN3O7S3/c1-10-7-11(2)17(13(8-10)14(25)9-33(4,27)28)22-19(26)18-15(5-6-32-18)34(29,30)24-20-16(21)12(3)23-31-20/h5-8,24H,9H2,1-4H3,(H,22,26)
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n/an/a 0.100n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143772
PNG
(2-{[3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-t...)
Show SMILES CC(C)OC(=O)c1cc(C)ccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H20ClN3O6S2/c1-10(2)29-20(26)13-9-11(3)5-6-14(13)22-18(25)17-15(7-8-31-17)32(27,28)24-19-16(21)12(4)23-30-19/h5-10,24H,1-4H3,(H,22,25)
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n/an/a 0.110n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143790
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(N)=O)c1Cl
Show InChI InChI=1S/C18H17ClN4O5S2/c1-8-6-9(2)14(11(7-8)16(20)24)21-17(25)15-12(4-5-29-15)30(26,27)23-18-13(19)10(3)22-28-18/h4-7,23H,1-3H3,(H2,20,24)(H,21,25)
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n/an/a 0.140n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50098772
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C)c1Cl
Show InChI InChI=1S/C18H18ClN3O4S2/c1-9-7-10(2)15(11(3)8-9)20-17(23)16-13(5-6-27-16)28(24,25)22-18-14(19)12(4)21-26-18/h5-8,22H,1-4H3,(H,20,23)
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n/an/a 0.150n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143781
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-5-met...)
Show SMILES CC(=O)c1cc(C)cc(C)c1NC(=O)c1sc(C)cc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C20H20ClN3O5S2/c1-9-6-10(2)17(14(7-9)13(5)25)22-19(26)18-15(8-11(3)30-18)31(27,28)24-20-16(21)12(4)23-29-20/h6-8,24H,1-5H3,(H,22,26)
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n/an/a 0.210n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143777
PNG
(CHEMBL61425 | TAK-044 | {(2S,5S,8S,11R,14R,17S)-14...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CC([O-])=O)NC(=O)[C@H](CC(=O)N2CCN(CC2)c2ccccc2)NC(=O)[C@@H](CC([O-])=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)c1cccs1
Show InChI InChI=1S/C45H53N9O11S/c1-25(2)19-30-40(60)47-31(20-26-24-46-29-12-7-6-11-28(26)29)41(61)49-33(22-37(56)57)43(63)48-32(21-36(55)54-16-14-53(15-17-54)27-9-4-3-5-10-27)42(62)50-34(23-38(58)59)44(64)52-39(45(65)51-30)35-13-8-18-66-35/h3-13,18,24-25,30-34,39,46H,14-17,19-23H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,56,57)(H,58,59)/p-2/t30-,31+,32-,33+,34-,39+/m0/s1
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n/an/a 0.240n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(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



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143799
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(=O)c2ccccc2)c1Cl
Show InChI InChI=1S/C24H20ClN3O5S2/c1-13-11-14(2)20(17(12-13)21(29)16-7-5-4-6-8-16)26-23(30)22-18(9-10-34-22)35(31,32)28-24-19(25)15(3)27-33-24/h4-12,28H,1-3H3,(H,26,30)
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n/an/a 0.390n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143795
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES CN(CC(C)(C)C)C(=O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl
Show InChI InChI=1S/C24H29ClN4O5S2/c1-13-10-14(2)19(16(11-13)23(31)29(7)12-24(4,5)6)26-21(30)20-17(8-9-35-20)36(32,33)28-22-18(25)15(3)27-34-22/h8-11,28H,12H2,1-7H3,(H,26,30)
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n/an/a 0.680n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143782
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(cc2C)-c2ncco2)c1Cl
Show InChI InChI=1S/C20H17ClN4O5S2/c1-10-8-13(19-22-5-6-29-19)9-11(2)16(10)23-18(26)17-14(4-7-31-17)32(27,28)25-20-15(21)12(3)24-30-20/h4-9,25H,1-3H3,(H,23,26)
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n/an/a 1.27n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143791
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(=O)C2CCCCC2)c1Cl
Show InChI InChI=1S/C24H26ClN3O5S2/c1-13-11-14(2)20(17(12-13)21(29)16-7-5-4-6-8-16)26-23(30)22-18(9-10-34-22)35(31,32)28-24-19(25)15(3)27-33-24/h9-12,16,28H,4-8H2,1-3H3,(H,26,30)
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n/an/a 1.37n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50058126
PNG
(2-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
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n/an/a 1.40n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards Endothelin A receptor in human


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50058126
PNG
(2-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
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n/an/a 1.40n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143798
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-thiop...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2-c2ccccc2)c1Cl
Show InChI InChI=1S/C23H20ClN3O4S2/c1-13-11-14(2)20(17(12-13)16-7-5-4-6-8-16)25-22(28)21-18(9-10-32-21)33(29,30)27-23-19(24)15(3)26-31-23/h4-12,27H,1-3H3,(H,25,28)
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n/an/a 1.47n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143776
PNG
(2-{[3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-t...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2C(O)=O)c1Cl
Show InChI InChI=1S/C18H16ClN3O6S2/c1-8-6-9(2)14(11(7-8)18(24)25)20-16(23)15-12(4-5-29-15)30(26,27)22-17-13(19)10(3)21-28-17/h4-7,22H,1-3H3,(H,20,23)(H,24,25)
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n/an/a 2.62n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRB


(HUMAN)
BDBM50058126
PNG
(2-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
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n/an/a 9.80n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin B receptor in human


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143775
PNG
(3-(4-Chloro-3-methyl-isoxazol-5-ylsulfamoyl)-5-met...)
Show SMILES CCCc1c(O)c(cc(C(C)=O)c1NC(=O)c1sc(C)cc1S(=O)(=O)Nc1onc(C)c1Cl)C(C)=O
Show InChI InChI=1S/C23H24ClN3O7S2/c1-6-7-14-19(15(12(4)28)9-16(13(5)29)20(14)30)25-22(31)21-17(8-10(2)35-21)36(32,33)27-23-18(24)11(3)26-34-23/h8-9,27,30H,6-7H2,1-5H3,(H,25,31)
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n/an/a 12.4n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50329850
PNG
((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50143800
PNG
(5-Isopropyl-pyridine-2-sulfonic acid {6-(2-hydroxy...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cn2)C(C)C)nc(nc1OCCO)-c1ccnc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C27H27N9O6S/c1-16(2)18-8-9-22(29-15-18)43(38,39)34-26-23(42-21-7-5-4-6-20(21)40-3)27(41-13-12-37)31-24(30-26)17-10-11-28-19(14-17)25-32-35-36-33-25/h4-11,14-16,37H,12-13H2,1-3H3,(H,30,31,34)(H,32,33,35,36)
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n/an/a 23n/an/an/an/an/an/a



Encysive Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration towards endothelin A receptor in rat.


J Med Chem 47: 1969-86 (2004)


Article DOI: 10.1021/jm030528p
BindingDB Entry DOI: 10.7270/Q2HD7WD6
More data for this
Ligand-Target Pair