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PubMed code 17055724

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
EDNRA


()
BDBM50197001
PNG
(CHEMBL238539 | N-[2'-(isoxazol-5-ylsulfamoyl)-4-ox...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CC(C)(C)C
Show InChI InChI=1S/C26H28N4O5S/c1-26(2,3)16-24(31)30(4)17-19-15-18(25-27-13-14-34-25)9-10-20(19)21-7-5-6-8-22(21)36(32,33)29-23-11-12-28-35-23/h5-15,29H,16-17H2,1-4H3
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n/an/a 1n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197003
PNG
(CHEMBL241460 | N-[4-(3,5-dioxo-hexyl)-phenyl]-3-(2...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)COCCOCCOCCOCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
Show InChI InChI=1S/C43H49N5O12S/c1-31(49)27-36(50)13-9-32-7-11-35(12-8-32)46-40(51)16-19-55-21-22-56-23-24-57-25-26-58-30-42(52)48(2)29-34-28-33(43-44-18-20-59-43)10-14-37(34)38-5-3-4-6-39(38)61(53,54)47-41-15-17-45-60-41/h3-8,10-12,14-15,17-18,20,28,47H,9,13,16,19,21-27,29-30H2,1-2H3,(H,46,51)
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n/an/a 1.60n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197002
PNG
(CHEMBL268201 | N-[4-(3,5-dioxo-hexyl)-phenyl]-3-{2...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)Cc1ccc(OCCOCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)cc1
Show InChI InChI=1S/C51H57N5O13S/c1-37(57)33-43(58)15-9-38-7-13-42(14-8-38)54-48(59)20-23-63-25-26-64-27-28-65-29-30-66-31-32-67-44-16-10-39(11-17-44)34-50(60)56(2)36-41-35-40(51-52-22-24-68-51)12-18-45(41)46-5-3-4-6-47(46)70(61,62)55-49-19-21-53-69-49/h3-8,10-14,16-19,21-22,24,35,55H,9,15,20,23,25-34,36H2,1-2H3,(H,54,59)
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n/an/a 4.60n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197000
PNG
(CHEMBL429019 | N-(35-{[4-(3,5-dioxohexyl)phenyl]ca...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
Show InChI InChI=1S/C62H86N6O20S/c1-49(69)46-54(70)16-12-50-10-14-53(15-11-50)66-59(72)19-23-76-26-28-78-30-32-80-34-36-82-38-40-84-42-44-86-45-43-85-41-39-83-37-35-81-33-31-79-29-27-77-24-21-63-58(71)8-5-9-61(73)68(2)48-52-47-51(62-64-22-25-87-62)13-17-55(52)56-6-3-4-7-57(56)89(74,75)67-60-18-20-65-88-60/h3-4,6-7,10-11,13-15,17-18,20,22,25,47,67H,5,8-9,12,16,19,21,23-24,26-46,48H2,1-2H3,(H,63,71)(H,66,72)
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n/an/a 7.70n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197004
PNG
(3-{2-[2-(2-{2-[2-(2-{2-[4-(3,5-dioxo-hexyl)-phenyl...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
Show InChI InChI=1S/C50H63N5O15S/c1-38(56)35-43(57)13-9-39-7-11-42(12-8-39)53-47(58)16-20-62-23-25-64-27-29-66-31-33-68-34-32-67-30-28-65-26-24-63-21-17-49(59)55(2)37-41-36-40(50-51-19-22-69-50)10-14-44(41)45-5-3-4-6-46(45)71(60,61)54-48-15-18-52-70-48/h3-8,10-12,14-15,18-19,22,36,54H,9,13,16-17,20-21,23-35,37H2,1-2H3,(H,53,58)
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n/an/a 8n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50196999
PNG
(CHEMBL413001 | N-[4-(3,5-dioxo-hexyl)-phenyl]-3-{2...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCc1ccc(OCCOCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)cc1
Show InChI InChI=1S/C52H59N5O13S/c1-38(58)35-44(59)16-9-39-7-14-43(15-8-39)55-49(60)22-25-64-27-28-65-29-30-66-31-32-67-33-34-68-45-17-10-40(11-18-45)12-20-51(61)57(2)37-42-36-41(52-53-24-26-69-52)13-19-46(42)47-5-3-4-6-48(47)71(62,63)56-50-21-23-54-70-50/h3-8,10-11,13-15,17-19,21,23-24,26,36,56H,9,12,16,20,22,25,27-35,37H2,1-2H3,(H,55,60)
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n/an/a 21.6n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50197005
PNG
(CHEMBL436821 | N-[4-{2-[2-(2-{2-[4-(3,5-dioxo-hexy...)
Show SMILES CN(Cc1cc(OCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)C(=O)CC(C)(C)C
Show InChI InChI=1S/C44H56N4O11S/c1-32(49)28-36(50)15-12-33-10-13-35(14-11-33)46-41(51)19-21-55-22-23-56-24-25-57-26-27-58-37-16-17-38(34(29-37)31-48(5)43(52)30-44(2,3)4)39-8-6-7-9-40(39)60(53,54)47-42-18-20-45-59-42/h6-11,13-14,16-18,20,29,47H,12,15,19,21-28,30-31H2,1-5H3,(H,46,51)
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n/an/a 44.9n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRB


(HUMAN)
BDBM50197003
PNG
(CHEMBL241460 | N-[4-(3,5-dioxo-hexyl)-phenyl]-3-(2...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)COCCOCCOCCOCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
Show InChI InChI=1S/C43H49N5O12S/c1-31(49)27-36(50)13-9-32-7-11-35(12-8-32)46-40(51)16-19-55-21-22-56-23-24-57-25-26-58-30-42(52)48(2)29-34-28-33(43-44-18-20-59-43)10-14-37(34)38-5-3-4-6-39(38)61(53,54)47-41-15-17-45-60-41/h3-8,10-12,14-15,17-18,20,28,47H,9,13,16,19,21-27,29-30H2,1-2H3,(H,46,51)
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n/an/a 1.11E+3n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRB


(HUMAN)
BDBM50197002
PNG
(CHEMBL268201 | N-[4-(3,5-dioxo-hexyl)-phenyl]-3-{2...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)Cc1ccc(OCCOCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)cc1
Show InChI InChI=1S/C51H57N5O13S/c1-37(57)33-43(58)15-9-38-7-13-42(14-8-38)54-48(59)20-23-63-25-26-64-27-28-65-29-30-66-31-32-67-44-16-10-39(11-17-44)34-50(60)56(2)36-41-35-40(51-52-22-24-68-51)12-18-45(41)46-5-3-4-6-47(46)70(61,62)55-49-19-21-53-69-49/h3-8,10-14,16-19,21-22,24,35,55H,9,15,20,23,25-34,36H2,1-2H3,(H,54,59)
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n/an/a 1.91E+3n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRB


(HUMAN)
BDBM50197000
PNG
(CHEMBL429019 | N-(35-{[4-(3,5-dioxohexyl)phenyl]ca...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
Show InChI InChI=1S/C62H86N6O20S/c1-49(69)46-54(70)16-12-50-10-14-53(15-11-50)66-59(72)19-23-76-26-28-78-30-32-80-34-36-82-38-40-84-42-44-86-45-43-85-41-39-83-37-35-81-33-31-79-29-27-77-24-21-63-58(71)8-5-9-61(73)68(2)48-52-47-51(62-64-22-25-87-62)13-17-55(52)56-6-3-4-7-57(56)89(74,75)67-60-18-20-65-88-60/h3-4,6-7,10-11,13-15,17-18,20,22,25,47,67H,5,8-9,12,16,19,21,23-24,26-46,48H2,1-2H3,(H,63,71)(H,66,72)
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n/an/a 4.51E+3n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRB


(HUMAN)
BDBM50197004
PNG
(3-{2-[2-(2-{2-[2-(2-{2-[4-(3,5-dioxo-hexyl)-phenyl...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)Nc1ccc(CCC(=O)CC(C)=O)cc1
Show InChI InChI=1S/C50H63N5O15S/c1-38(56)35-43(57)13-9-39-7-11-42(12-8-39)53-47(58)16-20-62-23-25-64-27-29-66-31-33-68-34-32-67-30-28-65-26-24-63-21-17-49(59)55(2)37-41-36-40(50-51-19-22-69-50)10-14-44(41)45-5-3-4-6-46(45)71(60,61)54-48-15-18-52-70-48/h3-8,10-12,14-15,18-19,22,36,54H,9,13,16-17,20-21,23-35,37H2,1-2H3,(H,53,58)
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n/an/a 4.69E+3n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRB


(HUMAN)
BDBM50196999
PNG
(CHEMBL413001 | N-[4-(3,5-dioxo-hexyl)-phenyl]-3-{2...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CCc1ccc(OCCOCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)cc1
Show InChI InChI=1S/C52H59N5O13S/c1-38(58)35-44(59)16-9-39-7-14-43(15-8-39)55-49(60)22-25-64-27-28-65-29-30-66-31-32-67-33-34-68-45-17-10-40(11-18-45)12-20-51(61)57(2)37-42-36-41(52-53-24-26-69-52)13-19-46(42)47-5-3-4-6-48(47)71(62,63)56-50-21-23-54-70-50/h3-8,10-11,13-15,17-19,21,23-24,26,36,56H,9,12,16,20,22,25,27-35,37H2,1-2H3,(H,55,60)
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n/an/a 4.92E+3n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRB


(HUMAN)
BDBM50197001
PNG
(CHEMBL238539 | N-[2'-(isoxazol-5-ylsulfamoyl)-4-ox...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)-c1ncco1)C(=O)CC(C)(C)C
Show InChI InChI=1S/C26H28N4O5S/c1-26(2,3)16-24(31)30(4)17-19-15-18(25-27-13-14-34-25)9-10-20(19)21-7-5-6-8-22(21)36(32,33)29-23-11-12-28-35-23/h5-15,29H,16-17H2,1-4H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
EDNRB


(HUMAN)
BDBM50197005
PNG
(CHEMBL436821 | N-[4-{2-[2-(2-{2-[4-(3,5-dioxo-hexy...)
Show SMILES CN(Cc1cc(OCCOCCOCCOCCC(=O)Nc2ccc(CCC(=O)CC(C)=O)cc2)ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)C(=O)CC(C)(C)C
Show InChI InChI=1S/C44H56N4O11S/c1-32(49)28-36(50)15-12-33-10-13-35(14-11-33)46-41(51)19-21-55-22-23-56-24-25-57-26-27-58-37-16-17-38(34(29-37)31-48(5)43(52)30-44(2,3)4)39-8-6-7-9-40(39)60(53,54)47-42-18-20-45-59-42/h6-11,13-14,16-18,20,29,47H,12,15,19,21-28,30-31H2,1-5H3,(H,46,51)
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n/an/a>1.00E+4n/an/an/an/an/an/a



CovX Research LLC

Curated by ChEMBL


Assay Description
Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 501-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.009
BindingDB Entry DOI: 10.7270/Q2DZ07ZF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%