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Articleid 50029681

Compile data set for download or QSAR
Found 15 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))		BDBM50286792
PNG
((R)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C34H45N5O5/c1-23(2)19-27(37-34(44)39-17-11-4-5-12-18-39)31(40)35-28(21-25-22-38(3)30-16-10-9-15-26(25)30)32(41)36-29(33(42)43)20-24-13-7-6-8-14-24/h6-10,13-16,22-23,27-29H,4-5,11-12,17-21H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t27-,28+,29+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286804
PNG
((R)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(O)=O
Show InChI InChI=1S/C33H44N6O5/c1-22(2)18-26(37-33(44)39-16-10-4-5-11-17-39)30(40)35-27(19-23-21-38(3)29-14-7-6-13-25(23)29)31(41)36-28(32(42)43)20-24-12-8-9-15-34-24/h6-9,12-15,21-22,26-28H,4-5,10-11,16-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t26-,27+,28+/m0/s1
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n/an/a 5.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286795
PNG
((R)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(O)=O
Show InChI InChI=1S/C37H48N6O5/c1-24(2)19-29(40-37(48)43-17-11-5-6-12-18-43)34(44)38-30(20-25-22-41(3)32-15-9-7-13-27(25)32)35(45)39-31(36(46)47)21-26-23-42(4)33-16-10-8-14-28(26)33/h7-10,13-16,22-24,29-31H,5-6,11-12,17-21H2,1-4H3,(H,38,44)(H,39,45)(H,40,48)(H,46,47)/t29-,30+,31+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286800
PNG
((R)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](CO)C(O)=O
Show InChI InChI=1S/C28H41N5O6/c1-18(2)14-21(31-28(39)33-12-8-4-5-9-13-33)25(35)29-22(26(36)30-23(17-34)27(37)38)15-19-16-32(3)24-11-7-6-10-20(19)24/h6-7,10-11,16,18,21-23,34H,4-5,8-9,12-15,17H2,1-3H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t21-,22+,23+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286802
PNG
(3-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-met...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCCC(O)=O
Show InChI InChI=1S/C28H41N5O5/c1-19(2)16-22(31-28(38)33-14-8-4-5-9-15-33)27(37)30-23(26(36)29-13-12-25(34)35)17-20-18-32(3)24-11-7-6-10-21(20)24/h6-7,10-11,18-19,22-23H,4-5,8-9,12-17H2,1-3H3,(H,29,36)(H,30,37)(H,31,38)(H,34,35)/t22-,23+/m0/s1
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n/an/a 62n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286791
PNG
(4-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-met...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCCCC(O)=O
Show InChI InChI=1S/C29H43N5O5/c1-20(2)17-23(32-29(39)34-15-8-4-5-9-16-34)28(38)31-24(27(37)30-14-10-13-26(35)36)18-21-19-33(3)25-12-7-6-11-22(21)25/h6-7,11-12,19-20,23-24H,4-5,8-10,13-18H2,1-3H3,(H,30,37)(H,31,38)(H,32,39)(H,35,36)/t23-,24+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286805
PNG
(CHEMBL170121 | [(R)-2-{(S)-2-[(Azepane-1-carbonyl)...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCC(O)=O
Show InChI InChI=1S/C27H39N5O5/c1-18(2)14-21(30-27(37)32-12-8-4-5-9-13-32)26(36)29-22(25(35)28-16-24(33)34)15-19-17-31(3)23-11-7-6-10-20(19)23/h6-7,10-11,17-18,21-22H,4-5,8-9,12-16H2,1-3H3,(H,28,35)(H,29,36)(H,30,37)(H,33,34)/t21-,22+/m0/s1
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n/an/a 220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286793
PNG
((R)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C29H41N5O7/c1-18(2)14-21(32-29(41)34-12-8-4-5-9-13-34)26(37)30-22(27(38)31-23(28(39)40)16-25(35)36)15-19-17-33(3)24-11-7-6-10-20(19)24/h6-7,10-11,17-18,21-23H,4-5,8-9,12-16H2,1-3H3,(H,30,37)(H,31,38)(H,32,41)(H,35,36)(H,39,40)/t21-,22+,23+/m0/s1
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n/an/a 295n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286801
PNG
(3-(3-{[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCc1cccc(CCC(O)=O)c1
Show InChI InChI=1S/C35H47N5O5/c1-24(2)19-29(38-35(45)40-17-8-4-5-9-18-40)34(44)37-30(21-27-23-39(3)31-14-7-6-13-28(27)31)33(43)36-22-26-12-10-11-25(20-26)15-16-32(41)42/h6-7,10-14,20,23-24,29-30H,4-5,8-9,15-19,21-22H2,1-3H3,(H,36,43)(H,37,44)(H,38,45)(H,41,42)/t29-,30+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286798
PNG
(2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-met...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NC(C)(C)C(O)=O
Show InChI InChI=1S/C29H43N5O5/c1-19(2)16-22(31-28(39)34-14-10-6-7-11-15-34)25(35)30-23(26(36)32-29(3,4)27(37)38)17-20-18-33(5)24-13-9-8-12-21(20)24/h8-9,12-13,18-19,22-23H,6-7,10-11,14-17H2,1-5H3,(H,30,35)(H,31,39)(H,32,36)(H,37,38)/t22-,23+/m0/s1
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n/an/a 730n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286794
PNG
(2-{[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCc1nc(cs1)C(O)=O
Show InChI InChI=1S/C30H40N6O5S/c1-19(2)14-22(34-30(41)36-12-8-4-5-9-13-36)28(38)33-23(15-20-17-35(3)25-11-7-6-10-21(20)25)27(37)31-16-26-32-24(18-42-26)29(39)40/h6-7,10-11,17-19,22-23H,4-5,8-9,12-16H2,1-3H3,(H,31,37)(H,33,38)(H,34,41)(H,39,40)/t22-,23+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286803
PNG
((S)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)N1CCCCCC1)C(O)=O
Show InChI InChI=1S/C31H47N5O5/c1-20(2)16-24(34-31(41)36-14-10-6-7-11-15-36)28(37)32-25(29(38)33-26(30(39)40)17-21(3)4)18-22-19-35(5)27-13-9-8-12-23(22)27/h8-9,12-13,19-21,24-26H,6-7,10-11,14-18H2,1-5H3,(H,32,37)(H,33,38)(H,34,41)(H,39,40)/t24-,25+,26-/m0/s1
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n/an/a 1.32E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286797
PNG
((R)-2-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)N[C@H](CC(N)=O)C(O)=O
Show InChI InChI=1S/C29H42N6O6/c1-18(2)14-21(33-29(41)35-12-8-4-5-9-13-35)26(37)31-22(27(38)32-23(28(39)40)16-25(30)36)15-19-17-34(3)24-11-7-6-10-20(19)24/h6-7,10-11,17-18,21-23H,4-5,8-9,12-16H2,1-3H3,(H2,30,36)(H,31,37)(H,32,38)(H,33,41)(H,39,40)/t21-,22+,23+/m0/s1
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n/an/a>3.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286796
PNG
(5-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-met...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCCCCC(O)=O
Show InChI InChI=1S/C30H45N5O5/c1-21(2)18-24(33-30(40)35-16-10-4-5-11-17-35)29(39)32-25(28(38)31-15-9-8-14-27(36)37)19-22-20-34(3)26-13-7-6-12-23(22)26/h6-7,12-13,20-21,24-25H,4-5,8-11,14-19H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)(H,36,37)/t24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50286799
PNG
(6-[(R)-2-{(S)-2-[(Azepane-1-carbonyl)-amino]-4-met...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1cn(C)c2ccccc12)C(=O)NCCCCCC(O)=O
Show InChI InChI=1S/C31H47N5O5/c1-22(2)19-25(34-31(41)36-17-11-4-5-12-18-36)30(40)33-26(29(39)32-16-10-6-7-15-28(37)38)20-23-21-35(3)27-14-9-8-13-24(23)27/h8-9,13-14,21-22,25-26H,4-7,10-12,15-20H2,1-3H3,(H,32,39)(H,33,40)(H,34,41)(H,37,38)/t25-,26+/m0/s1
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n/an/a>3.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against ETA receptor from dog spleen membranes using [125I]-ET1 as radioligand.

Bioorg Med Chem Lett 5: 917-922 (1995)


Article DOI: 10.1016/0960-894X(95)00144-I
BindingDB Entry DOI: 10.7270/Q28S4PWG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%