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Articleid 50029456

Compile data set for download or QSAR
Found 11 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


(Sus scrofa)		BDBM50284702
PNG
(3-[(S)-2-[(S)-2-(3-tert-Butyl-ureido)-4-methyl-pen...)
Show SMILES CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(O)=O
Show InChI InChI=1S/C25H37N5O5/c1-15(2)12-19(29-24(35)30-25(3,4)5)23(34)28-20(22(33)26-11-10-21(31)32)13-16-14-27-18-9-7-6-8-17(16)18/h6-9,14-15,19-20,27H,10-13H2,1-5H3,(H,26,33)(H,28,34)(H,31,32)(H2,29,30,35)/t19-,20+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50284692
PNG
(3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-4-methyl-...)
Show SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(O)=O
Show InChI InChI=1S/C25H36N4O6/c1-15(2)12-19(29-24(34)35-25(3,4)5)23(33)28-20(22(32)26-11-10-21(30)31)13-16-14-27-18-9-7-6-8-17(16)18/h6-9,14-15,19-20,27H,10-13H2,1-5H3,(H,26,32)(H,28,33)(H,29,34)(H,30,31)/t19-,20+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50284693
PNG
(3-{(S)-3-(1H-Indol-3-yl)-2-[(S)-4-methyl-2-(2-thio...)
Show SMILES CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(O)=O
Show InChI InChI=1S/C26H32N4O5S/c1-16(2)12-21(29-23(31)14-18-6-5-11-36-18)26(35)30-22(25(34)27-10-9-24(32)33)13-17-15-28-20-8-4-3-7-19(17)20/h3-8,11,15-16,21-22,28H,9-10,12-14H2,1-2H3,(H,27,34)(H,29,31)(H,30,35)(H,32,33)/t21-,22+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50284695
PNG
(3-[(S)-2-[(S)-2-(2-Cyclopentyl-acetylamino)-4-meth...)
Show SMILES CC(C)C[C@H](NC(=O)CC1CCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(O)=O
Show InChI InChI=1S/C27H38N4O5/c1-17(2)13-22(30-24(32)14-18-7-3-4-8-18)27(36)31-23(26(35)28-12-11-25(33)34)15-19-16-29-21-10-6-5-9-20(19)21/h5-6,9-10,16-18,22-23,29H,3-4,7-8,11-15H2,1-2H3,(H,28,35)(H,30,32)(H,31,36)(H,33,34)/t22-,23+/m0/s1
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n/an/a 620n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50284701
PNG
(3-[(S)-2-{(S)-2-[3-(3-Chloro-phenyl)-ureido]-4-met...)
Show SMILES CC(C)C[C@H](NC(=O)Nc1cccc(Cl)c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(O)=O
Show InChI InChI=1S/C27H32ClN5O5/c1-16(2)12-22(33-27(38)31-19-7-5-6-18(28)14-19)26(37)32-23(25(36)29-11-10-24(34)35)13-17-15-30-21-9-4-3-8-20(17)21/h3-9,14-16,22-23,30H,10-13H2,1-2H3,(H,29,36)(H,32,37)(H,34,35)(H2,31,33,38)/t22-,23+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50284700
PNG
(3-{(S)-3-(1H-Indol-3-yl)-2-[(S)-4-methyl-2-(3-m-to...)
Show SMILES CC(C)C[C@H](NC(=O)Nc1cccc(C)c1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(O)=O
Show InChI InChI=1S/C28H35N5O5/c1-17(2)13-23(33-28(38)31-20-8-6-7-18(3)14-20)27(37)32-24(26(36)29-12-11-25(34)35)15-19-16-30-22-10-5-4-9-21(19)22/h4-10,14,16-17,23-24,30H,11-13,15H2,1-3H3,(H,29,36)(H,32,37)(H,34,35)(H2,31,33,38)/t23-,24+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50284698
PNG
(3-[(S)-2-[(S)-2-(3-Benzyl-ureido)-4-methyl-pentano...)
Show SMILES CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(O)=O
Show InChI InChI=1S/C28H35N5O5/c1-18(2)14-23(33-28(38)31-16-19-8-4-3-5-9-19)27(37)32-24(26(36)29-13-12-25(34)35)15-20-17-30-22-11-7-6-10-21(20)22/h3-11,17-18,23-24,30H,12-16H2,1-2H3,(H,29,36)(H,32,37)(H,34,35)(H2,31,33,38)/t23-,24+/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50284696
PNG
(3-{(S)-3-(1H-Indol-3-yl)-2-[(S)-4-methyl-2-(3-meth...)
Show SMILES CC(C)C[C@H](NC(=O)CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(O)=O
Show InChI InChI=1S/C25H36N4O5/c1-15(2)11-20(28-22(30)12-16(3)4)25(34)29-21(24(33)26-10-9-23(31)32)13-17-14-27-19-8-6-5-7-18(17)19/h5-8,14-16,20-21,27H,9-13H2,1-4H3,(H,26,33)(H,28,30)(H,29,34)(H,31,32)/t20-,21+/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane was determined

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50284694
PNG
(3-[(S)-2-[(S)-2-(3,3-Dimethyl-butyrylamino)-4-meth...)
Show SMILES CC(C)C[C@H](NC(=O)CC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(O)=O
Show InChI InChI=1S/C26H38N4O5/c1-16(2)12-20(29-22(31)14-26(3,4)5)25(35)30-21(24(34)27-11-10-23(32)33)13-17-15-28-19-9-7-6-8-18(17)19/h6-9,15-16,20-21,28H,10-14H2,1-5H3,(H,27,34)(H,29,31)(H,30,35)(H,32,33)/t20-,21+/m0/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50284699
PNG
(2-{3-(1H-Indol-3-yl)-2-[4-methyl-2-(3-methyl-butyr...)
Show SMILES CC(C)C[C@H](NC(=O)CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H36N4O7/c1-14(2)9-19(28-22(31)10-15(3)4)24(34)29-20(25(35)30-21(26(36)37)12-23(32)33)11-16-13-27-18-8-6-5-7-17(16)18/h5-8,13-15,19-21,27H,9-12H2,1-4H3,(H,28,31)(H,29,34)(H,30,35)(H,32,33)(H,36,37)/t19-,20+,21+/m0/s1
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n/an/a 2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane was determined

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50284697
PNG
(2-[2-[2-(2-Amino-3-methyl-butyrylamino)-4-methyl-p...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C26H37N5O7/c1-13(2)9-18(30-25(36)22(27)14(3)4)23(34)29-19(24(35)31-20(26(37)38)11-21(32)33)10-15-12-28-17-8-6-5-7-16(15)17/h5-8,12-14,18-20,22,28H,9-11,27H2,1-4H3,(H,29,34)(H,30,36)(H,31,35)(H,32,33)(H,37,38)/t18-,19+,20+,22+/m0/s1
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n/an/a 3.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane was determined

Bioorg Med Chem Lett 5: 1395-1400 (1995)


Article DOI: 10.1016/0960-894X(95)00221-E
BindingDB Entry DOI: 10.7270/Q2GB240T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%