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Articleid 50029112

Compile data set for download or QSAR
Found 18 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


(Mus musculus)		BDBM50281579
PNG
((S)-3-{2-[((R)-2-Acetylamino-3-phenyl-propionyl)-b...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C47H59N7O10/c1-6-28(3)41(44(60)51-38(47(63)64)23-33-25-48-35-21-15-14-20-34(33)35)53-45(61)42(29(4)7-2)52-43(59)36(24-40(57)58)50-39(56)27-54(26-32-18-12-9-13-19-32)46(62)37(49-30(5)55)22-31-16-10-8-11-17-31/h8-21,25,28-29,36-38,41-42,48H,6-7,22-24,26-27H2,1-5H3,(H,49,55)(H,50,56)(H,51,60)(H,52,59)(H,53,61)(H,57,58)(H,63,64)/t28-,29-,36+,37-,38+,41+,42+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281576
PNG
((S)-3-{(S)-2-[(R)-2-Acetylamino-3-(1H-indol-3-yl)-...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C45H61N9O10/c1-6-24(3)38(43(61)52-36(45(63)64)20-28-23-48-32-16-11-9-14-30(28)32)54-44(62)39(25(4)7-2)53-42(60)35(21-37(56)57)51-40(58)33(17-12-18-46)50-41(59)34(49-26(5)55)19-27-22-47-31-15-10-8-13-29(27)31/h8-11,13-16,22-25,33-36,38-39,47-48H,6-7,12,17-21,46H2,1-5H3,(H,49,55)(H,50,59)(H,51,58)(H,52,61)(H,53,60)(H,54,62)(H,56,57)(H,63,64)/t24-,25-,33+,34-,35+,36+,38+,39+/m1/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50281586
PNG
((R)-3-{[(R)-1-((R)-2-Acetylamino-3-phenyl-propiony...)
Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C43H57N7O10/c1-6-24(3)36(40(56)47-33(43(59)60)21-28-23-44-30-17-12-11-16-29(28)30)49-41(57)37(25(4)7-2)48-38(54)31(22-35(52)53)46-39(55)34-18-13-19-50(34)42(58)32(45-26(5)51)20-27-14-9-8-10-15-27/h8-12,14-17,23-25,31-34,36-37,44H,6-7,13,18-22H2,1-5H3,(H,45,51)(H,46,55)(H,47,56)(H,48,54)(H,49,57)(H,52,53)(H,59,60)/t24-,25-,31+,32+,33+,34+,36+,37+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The inhibitory constant of the compound was evaluated against Endothelin A receptor

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281577
PNG
((S)-3-{(S)-2-[(R)-2-Acetylamino-3-(4-hydroxy-pheny...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C43H60N8O11/c1-6-23(3)36(41(59)49-34(43(61)62)20-27-22-45-30-12-9-8-11-29(27)30)51-42(60)37(24(4)7-2)50-40(58)33(21-35(54)55)48-38(56)31(13-10-18-44)47-39(57)32(46-25(5)52)19-26-14-16-28(53)17-15-26/h8-9,11-12,14-17,22-24,31-34,36-37,45,53H,6-7,10,13,18-21,44H2,1-5H3,(H,46,52)(H,47,57)(H,48,56)(H,49,59)(H,50,58)(H,51,60)(H,54,55)(H,61,62)/t23-,24-,31+,32-,33+,34+,36+,37+/m1/s1
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n/an/a 26n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50281579
PNG
((S)-3-{2-[((R)-2-Acetylamino-3-phenyl-propionyl)-b...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C47H59N7O10/c1-6-28(3)41(44(60)51-38(47(63)64)23-33-25-48-35-21-15-14-20-34(33)35)53-45(61)42(29(4)7-2)52-43(59)36(24-40(57)58)50-39(56)27-54(26-32-18-12-9-13-19-32)46(62)37(49-30(5)55)22-31-16-10-8-11-17-31/h8-21,25,28-29,36-38,41-42,48H,6-7,22-24,26-27H2,1-5H3,(H,49,55)(H,50,56)(H,51,60)(H,52,59)(H,53,61)(H,57,58)(H,63,64)/t28-,29-,36+,37-,38+,41+,42+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The inhibitory constant of the compound was evaluated against Endothelin A receptor

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281586
PNG
((R)-3-{[(R)-1-((R)-2-Acetylamino-3-phenyl-propiony...)
Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C43H57N7O10/c1-6-24(3)36(40(56)47-33(43(59)60)21-28-23-44-30-17-12-11-16-29(28)30)49-41(57)37(25(4)7-2)48-38(54)31(22-35(52)53)46-39(55)34-18-13-19-50(34)42(58)32(45-26(5)51)20-27-14-9-8-10-15-27/h8-12,14-17,23-25,31-34,36-37,44H,6-7,13,18-22H2,1-5H3,(H,45,51)(H,46,55)(H,47,56)(H,48,54)(H,49,57)(H,52,53)(H,59,60)/t24-,25-,31+,32+,33+,34+,36+,37+/m0/s1
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n/an/a 45n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281580
PNG
((S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C41H55N7O10/c1-7-22(3)34(39(55)46-32(41(57)58)19-27-21-42-29-17-13-12-16-28(27)29)48-40(56)35(23(4)8-2)47-38(54)31(20-33(50)51)45-36(52)24(5)43-37(53)30(44-25(6)49)18-26-14-10-9-11-15-26/h9-17,21-24,30-32,34-35,42H,7-8,18-20H2,1-6H3,(H,43,53)(H,44,49)(H,45,52)(H,46,55)(H,47,54)(H,48,56)(H,50,51)(H,57,58)/t22-,23-,24+,30-,31+,32+,34+,35+/m1/s1
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n/an/a 57n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281581
PNG
((S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C48H61N7O10/c1-6-28(3)41(46(62)53-39(48(64)65)25-33-27-49-35-21-15-14-20-34(33)35)55-47(63)42(29(4)7-2)54-45(61)38(26-40(57)58)52-43(59)36(23-22-31-16-10-8-11-17-31)51-44(60)37(50-30(5)56)24-32-18-12-9-13-19-32/h8-21,27-29,36-39,41-42,49H,6-7,22-26H2,1-5H3,(H,50,56)(H,51,60)(H,52,59)(H,53,62)(H,54,61)(H,55,63)(H,57,58)(H,64,65)/t28-,29-,36+,37-,38+,39+,41+,42+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281582
PNG
((S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C42H56N8O11/c1-6-22(3)35(40(58)48-32(42(60)61)18-26-21-44-28-16-12-11-15-27(26)28)50-41(59)36(23(4)7-2)49-39(57)31(20-34(53)54)47-38(56)30(19-33(43)52)46-37(55)29(45-24(5)51)17-25-13-9-8-10-14-25/h8-16,21-23,29-32,35-36,44H,6-7,17-20H2,1-5H3,(H2,43,52)(H,45,51)(H,46,55)(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,53,54)(H,60,61)/t22-,23-,29-,30+,31+,32+,35+,36+/m1/s1
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n/an/a 75n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281575
PNG
((S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C47H59N7O11/c1-6-26(3)40(45(62)52-38(47(64)65)23-31-25-48-34-16-12-11-15-33(31)34)54-46(63)41(27(4)7-2)53-44(61)37(24-39(57)58)51-43(60)36(22-30-17-19-32(56)20-18-30)50-42(59)35(49-28(5)55)21-29-13-9-8-10-14-29/h8-20,25-27,35-38,40-41,48,56H,6-7,21-24H2,1-5H3,(H,49,55)(H,50,59)(H,51,60)(H,52,62)(H,53,61)(H,54,63)(H,57,58)(H,64,65)/t26-,27-,35-,36+,37+,38+,40+,41+/m1/s1
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n/an/a 77n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281585
PNG
((S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C49H60N8O10/c1-6-27(3)42(47(64)55-40(49(66)67)23-32-26-51-36-20-14-12-18-34(32)36)57-48(65)43(28(4)7-2)56-46(63)39(24-41(59)60)54-45(62)38(22-31-25-50-35-19-13-11-17-33(31)35)53-44(61)37(52-29(5)58)21-30-15-9-8-10-16-30/h8-20,25-28,37-40,42-43,50-51H,6-7,21-24H2,1-5H3,(H,52,58)(H,53,61)(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,59,60)(H,66,67)/t27-,28-,37-,38+,39+,40+,42+,43+/m1/s1
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n/an/a 79n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281587
PNG
((S)-3-[(R)-2-((R)-2-Acetylamino-3-phenyl-propionyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C47H59N7O10/c1-6-27(3)40(45(61)52-38(47(63)64)24-32-26-48-34-21-15-14-20-33(32)34)54-46(62)41(28(4)7-2)53-44(60)37(25-39(56)57)51-43(59)36(23-31-18-12-9-13-19-31)50-42(58)35(49-29(5)55)22-30-16-10-8-11-17-30/h8-21,26-28,35-38,40-41,48H,6-7,22-25H2,1-5H3,(H,49,55)(H,50,58)(H,51,59)(H,52,61)(H,53,60)(H,54,62)(H,56,57)(H,63,64)/t27-,28-,35-,36-,37+,38+,40+,41+/m1/s1
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n/an/a 98n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281583
PNG
((S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C47H60N8O10/c1-4-28(2)41(46(63)54-39(47(64)65)25-32-27-49-34-19-12-11-18-33(32)34)55-43(60)36(22-21-30-14-7-5-8-15-30)52-45(62)38(26-40(57)58)53-42(59)35(20-13-23-48)51-44(61)37(50-29(3)56)24-31-16-9-6-10-17-31/h5-12,14-19,27-28,35-39,41,49H,4,13,20-26,48H2,1-3H3,(H,50,56)(H,51,61)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,57,58)(H,64,65)/t28-,35+,36+,37-,38+,39+,41+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50281576
PNG
((S)-3-{(S)-2-[(R)-2-Acetylamino-3-(1H-indol-3-yl)-...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C45H61N9O10/c1-6-24(3)38(43(61)52-36(45(63)64)20-28-23-48-32-16-11-9-14-30(28)32)54-44(62)39(25(4)7-2)53-42(60)35(21-37(56)57)51-40(58)33(17-12-18-46)50-41(59)34(49-26(5)55)19-27-22-47-31-15-10-8-13-29(27)31/h8-11,13-16,22-25,33-36,38-39,47-48H,6-7,12,17-21,46H2,1-5H3,(H,49,55)(H,50,59)(H,51,58)(H,52,61)(H,53,60)(H,54,62)(H,56,57)(H,63,64)/t24-,25-,33+,34-,35+,36+,38+,39+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The inhibitory constant of the compound was evaluated against Endothelin A receptor in rabbit renal artery tissue

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281584
PNG
((S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C43H60N8O10/c1-6-24(3)36(41(58)49-34(43(60)61)21-28-23-45-30-17-12-11-16-29(28)30)51-42(59)37(25(4)7-2)50-40(57)33(22-35(53)54)48-38(55)31(18-13-19-44)47-39(56)32(46-26(5)52)20-27-14-9-8-10-15-27/h8-12,14-17,23-25,31-34,36-37,45H,6-7,13,18-22,44H2,1-5H3,(H,46,52)(H,47,56)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,53,54)(H,60,61)/t24-,25-,31+,32-,33+,34+,36+,37+/m1/s1
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n/an/a 230n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for the binding affinity against eEndothelin A receptor in murine 3T3 cells using [125I]-ET-1 as a radioligand

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Mus musculus)		BDBM50281578
PNG
((S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C47H59N7O10/c1-6-27(3)40(45(61)52-38(47(63)64)24-32-26-48-34-21-15-14-20-33(32)34)54-46(62)41(28(4)7-2)53-44(60)37(25-39(56)57)51-43(59)36(23-31-18-12-9-13-19-31)50-42(58)35(49-29(5)55)22-30-16-10-8-11-17-30/h8-21,26-28,35-38,40-41,48H,6-7,22-25H2,1-5H3,(H,49,55)(H,50,58)(H,51,59)(H,52,61)(H,53,60)(H,54,62)(H,56,57)(H,63,64)/t27-,28-,35-,36+,37+,38+,40+,41+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ET-1 binding to Endothelin A receptor of murine 3T3 cells

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50281577
PNG
((S)-3-{(S)-2-[(R)-2-Acetylamino-3-(4-hydroxy-pheny...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C43H60N8O11/c1-6-23(3)36(41(59)49-34(43(61)62)20-27-22-45-30-12-9-8-11-29(27)30)51-42(60)37(24(4)7-2)50-40(58)33(21-35(54)55)48-38(56)31(13-10-18-44)47-39(57)32(46-25(5)52)19-26-14-16-28(53)17-15-26/h8-9,11-12,14-17,22-24,31-34,36-37,45,53H,6-7,10,13,18-21,44H2,1-5H3,(H,46,52)(H,47,57)(H,48,56)(H,49,59)(H,50,58)(H,51,60)(H,54,55)(H,61,62)/t23-,24-,31+,32-,33+,34+,36+,37+/m1/s1
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n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The inhibitory constant of the compound was evaluated against Endothelin A receptor

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50281584
PNG
((S)-3-[(S)-2-((R)-2-Acetylamino-3-phenyl-propionyl...)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C43H60N8O10/c1-6-24(3)36(41(58)49-34(43(60)61)21-28-23-45-30-17-12-11-16-29(28)30)51-42(59)37(25(4)7-2)50-40(57)33(22-35(53)54)48-38(55)31(18-13-19-44)47-39(56)32(46-26(5)52)20-27-14-9-8-10-15-27/h8-12,14-17,23-25,31-34,36-37,45H,6-7,13,18-22,44H2,1-5H3,(H,46,52)(H,47,56)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H,53,54)(H,60,61)/t24-,25-,31+,32-,33+,34+,36+,37+/m1/s1
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n/an/a<800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The inhibitory constant was evaluated against Endothelin A receptor

Bioorg Med Chem Lett 3: 519-524 (1993)


Article DOI: 10.1016/S0960-894X(01)81219-1
BindingDB Entry DOI: 10.7270/Q27081C5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%