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Compile Data Set for Download or QSAR

Found 382 hits with Last Name = 'yano' and Initial = 'm'   
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
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023523
PNG
(2,2-Dimethyl-propionic acid 2-[2,4-bis-(2,2-dimeth...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
Show InChI InChI=1S/C33H42O9/c1-30(2,3)26(35)39-19-13-15-21(23(17-19)41-28(37)32(7,8)9)25(34)22-16-14-20(40-27(36)31(4,5)6)18-24(22)42-29(38)33(10,11)12/h13-18H,1-12H3
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 68n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Binding affinity towards human leukocyte elastase at 10e-8 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023518
PNG
(2,4-Bis-(2,2-dimethyl-propionyloxy)-benzoic acid 5...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(OC(=O)C(C)(C)C)c1
Show InChI InChI=1S/C28H34O10/c1-26(2,3)23(31)36-16-10-11-18(20(13-16)37-24(32)27(4,5)6)22(30)35-14-17-12-19(29)21(15-34-17)38-25(33)28(7,8)9/h10-13,15H,14H2,1-9H3
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 70n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Binding affinity towards human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023545
PNG
(2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-pro...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)C(=O)c1ccc(OC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C23H26O5/c1-22(2,3)20(25)27-17-11-7-15(8-12-17)19(24)16-9-13-18(14-10-16)28-21(26)23(4,5)6/h7-14H,1-6H3
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 71n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Binding affinity towards human leukocyte elastase at 10e-8 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023542
PNG
(2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-pro...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C22H26O6S/c1-21(2,3)19(23)27-15-7-11-17(12-8-15)29(25,26)18-13-9-16(10-14-18)28-20(24)22(4,5)6/h7-14H,1-6H3
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 200n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119678
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-2-isopropylamino-7-(4-...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(NC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C26H26N2O5/c1-14(2)27-21-11-9-18-22(16-6-10-19-20(12-16)33-13-32-19)24(26(29)30)23(25(18)28-21)15-4-7-17(31-3)8-5-15/h4-12,14,22-24H,13H2,1-3H3,(H,27,28)(H,29,30)/t22-,23-,24+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119676
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2...)
Show SMILES CCCNc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H26N2O5/c1-3-12-27-21-11-9-18-22(16-6-10-19-20(13-16)33-14-32-19)24(26(29)30)23(25(18)28-21)15-4-7-17(31-2)8-5-15/h4-11,13,22-24H,3,12,14H2,1-2H3,(H,27,28)(H,29,30)/t22-,23-,24+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119665
PNG
(5-Benzo[1,3]dioxol-5-yl-2-but-3-enyl-7-(4-methoxy-...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(CCC=C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C27H25NO5/c1-3-4-5-18-9-12-20-23(17-8-13-21-22(14-17)33-15-32-21)25(27(29)30)24(26(20)28-18)16-6-10-19(31-2)11-7-16/h3,6-14,23-25H,1,4-5,15H2,2H3,(H,29,30)/t23-,24-,25+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119671
PNG
(5-Benzo[1,3]dioxol-5-yl-2-butyl-7-(4-methoxy-pheny...)
Show SMILES CCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C27H27NO5/c1-3-4-5-18-9-12-20-23(17-8-13-21-22(14-17)33-15-32-21)25(27(29)30)24(26(20)28-18)16-6-10-19(31-2)11-7-16/h6-14,23-25H,3-5,15H2,1-2H3,(H,29,30)/t23-,24-,25+/m0/s1
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n/an/a 0.210n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119663
PNG
(5-Benzo[1,3]dioxol-5-yl-2-isobutyl-7-(4-methoxy-ph...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(CC(C)C)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C27H27NO5/c1-15(2)12-18-7-10-20-23(17-6-11-21-22(13-17)33-14-32-21)25(27(29)30)24(26(20)28-18)16-4-8-19(31-3)9-5-16/h4-11,13,15,23-25H,12,14H2,1-3H3,(H,29,30)/t23-,24-,25+/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119670
PNG
(5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2-pro...)
Show SMILES CCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H25NO5/c1-3-4-17-8-11-19-22(16-7-12-20-21(13-16)32-14-31-20)24(26(28)29)23(25(19)27-17)15-5-9-18(30-2)10-6-15/h5-13,22-24H,3-4,14H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119673
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-2-ethoxymethyl-7-(4-me...)
Show SMILES CCOCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H25NO6/c1-3-31-13-17-7-10-19-22(16-6-11-20-21(12-16)33-14-32-20)24(26(28)29)23(25(19)27-17)15-4-8-18(30-2)9-5-15/h4-12,22-24H,3,13-14H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1
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n/an/a 0.510n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119662
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-2-(3-hydroxy-propyl)-7...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(CCCO)nc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C26H25NO6/c1-31-18-8-4-15(5-9-18)23-24(26(29)30)22(16-6-11-20-21(13-16)33-14-32-20)19-10-7-17(3-2-12-28)27-25(19)23/h4-11,13,22-24,28H,2-3,12,14H2,1H3,(H,29,30)/t22-,23-,24+/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50284769
PNG
((S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{(S)-2-cycl...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23-,24+,25-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Functional inhibition of ET-1 induced [Ca2+] increase in human Girardi heart (hGH) cells, which express Endothelin B receptor

Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50284769
PNG
((S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{(S)-2-cycl...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23-,24+,25-/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes

Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051385
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-cyclopropyl-...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23?,24-,25?/m1/s1
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n/an/a 0.810n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119674
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C26H25NO6/c1-3-12-31-21-11-9-18-22(16-6-10-19-20(13-16)33-14-32-19)24(26(28)29)23(25(18)27-21)15-4-7-17(30-2)8-5-15/h4-11,13,22-24H,3,12,14H2,1-2H3,(H,28,29)/t22-,23-,24+/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50051394
PNG
(2-[(R)-2-{2-Cyclopropyl-2-[((2R,6S)-2,6-dimethyl-p...)
Show SMILES CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H43N5O5S/c1-17-8-7-9-18(2)35(17)30(40)34-26(20-12-13-20)28(37)33-25(27(36)32-24(29(38)39)14-15-41-4)16-22-19(3)31-23-11-6-5-10-21(22)23/h5-6,10-11,17-18,20,24-26,31H,7-9,12-16H2,1-4H3,(H,32,36)(H,33,37)(H,34,40)(H,38,39)/t17-,18+,24?,25-,26?/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Homo sapiens (Human))		BDBM50051385
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-cyclopropyl-...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H42BrN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23?,24-,25?/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin B receptor in human girardi heart cell membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50284774
PNG
(3-((R)-2-((S)-1-Carboxy-pentylcarbamoyl)-2-{2-[((2...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26+,27?/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes

Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051410
PNG
(2-((R)-3-(2-Chloro-1H-indol-3-yl)-2-{2-cyclopropyl...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H42ClN5O5/c1-4-5-12-23(29(39)40)33-27(37)24(16-21-20-11-6-7-13-22(20)32-26(21)31)34-28(38)25(19-14-15-19)35-30(41)36-17(2)9-8-10-18(36)3/h6-7,11,13,17-19,23-25,32H,4-5,8-10,12,14-16H2,1-3H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t17-,18+,23?,24-,25?/m1/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051403
PNG
(2-((R)-3-(2-Cyano-1H-indol-3-yl)-2-{2-[((2S,6R)-2,...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c([nH]c2ccccc12)C#N)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C32H46N6O5/c1-6-7-14-25(31(41)42)35-30(40)27(17-23-22-13-8-9-15-24(22)34-28(23)18-33)36-29(39)26(16-19(2)3)37-32(43)38-20(4)11-10-12-21(38)5/h8-9,13,15,19-21,25-27,34H,6-7,10-12,14,16-17H2,1-5H3,(H,35,40)(H,36,39)(H,37,43)(H,41,42)/t20-,21+,25?,26?,27-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50284770
PNG
((S)-2-((R)-3-(2-Cyano-1H-indol-3-yl)-2-{2-[((2R,6S...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c([nH]c2ccccc12)C#N)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C32H46N6O5/c1-6-7-14-25(31(41)42)35-30(40)27(17-23-22-13-8-9-15-24(22)34-28(23)18-33)36-29(39)26(16-19(2)3)37-32(43)38-20(4)11-10-12-21(38)5/h8-9,13,15,19-21,25-27,34H,6-7,10-12,14,16-17H2,1-5H3,(H,35,40)(H,36,39)(H,37,43)(H,41,42)/t20-,21+,25-,26?,27+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes

Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119664
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-2-but-3-enyl-7-(4-meth...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(nc12)C1CC1)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C26H23NO5/c1-30-17-7-4-15(5-8-17)23-24(26(28)29)22(16-6-11-20-21(12-16)32-13-31-20)18-9-10-19(14-2-3-14)27-25(18)23/h4-12,14,22-24H,2-3,13H2,1H3,(H,28,29)/t22-,23-,24+/m0/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051406
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2S,6R)-2,...)
Show SMILES CCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C30H44BrN5O5S/c1-6-42-16-25(29(39)40)34-28(38)24(15-21-20-12-7-8-13-22(20)32-26(21)31)33-27(37)23(14-17(2)3)35-30(41)36-18(4)10-9-11-19(36)5/h7-8,12-13,17-19,23-25,32H,6,9-11,14-16H2,1-5H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t18-,19+,23?,24-,25?/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50051404
PNG
(CHEMBL312541 | [14-Cyclopentyl-11-cyclopropyl-8-(2...)
Show SMILES Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC1=O)C1CCCC1)C1CC1
Show InChI InChI=1S/C33H42N6O7/c1-17-21(20-9-4-5-10-22(20)34-17)15-23-29(42)36-24(16-26(40)41)33(46)39-14-6-11-25(39)30(43)37-27(18-7-2-3-8-18)32(45)38-28(19-12-13-19)31(44)35-23/h4-5,9-10,18-19,23-25,27-28,34H,2-3,6-8,11-16H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,45)(H,40,41)/t23-,24+,25-,27-,28+/m0/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119661
PNG
(5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2-pen...)
Show SMILES CCCCCc1ccc2[C@@H]([C@H]([C@@H](c2n1)c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H29NO5/c1-3-4-5-6-19-10-13-21-24(18-9-14-22-23(15-18)34-16-33-22)26(28(30)31)25(27(21)29-19)17-7-11-20(32-2)12-8-17/h7-15,24-26H,3-6,16H2,1-2H3,(H,30,31)/t24-,25-,26+/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051395
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2S,6R)-2,...)
Show SMILES CCCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C31H46BrN5O5S/c1-6-14-43-17-26(30(40)41)35-29(39)25(16-22-21-12-7-8-13-23(21)33-27(22)32)34-28(38)24(15-18(2)3)36-31(42)37-19(4)10-9-11-20(37)5/h7-8,12-13,18-20,24-26,33H,6,9-11,14-17H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24?,25-,26?/m1/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50051406
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2S,6R)-2,...)
Show SMILES CCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C30H44BrN5O5S/c1-6-42-16-25(29(39)40)34-28(38)24(15-21-20-12-7-8-13-22(20)32-26(21)31)33-27(37)23(14-17(2)3)35-30(41)36-18(4)10-9-11-19(36)5/h7-8,12-13,17-19,23-25,32H,6,9-11,14-16H2,1-5H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t18-,19+,23?,24-,25?/m1/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50051425
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2S,6R)-2,...)
Show SMILES CSCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C30H44BrN5O5S/c1-17(2)15-24(35-30(41)36-18(3)9-8-10-19(36)4)27(37)34-25(28(38)33-23(29(39)40)13-14-42-5)16-21-20-11-6-7-12-22(20)32-26(21)31/h6-7,11-12,17-19,23-25,32H,8-10,13-16H2,1-5H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t18-,19+,23?,24?,25-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051423
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2S,6R)-2,...)
Show SMILES CCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C30H44BrN5O5/c1-6-10-23(29(39)40)33-28(38)25(16-21-20-13-7-8-14-22(20)32-26(21)31)34-27(37)24(15-17(2)3)35-30(41)36-18(4)11-9-12-19(36)5/h7-8,13-14,17-19,23-25,32H,6,9-12,15-16H2,1-5H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t18-,19+,23?,24?,25-/m1/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119659
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-7-(4-methoxy-phenyl)-2...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(nc12)N1CCCC1)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C27H26N2O5/c1-32-18-7-4-16(5-8-18)24-25(27(30)31)23(17-6-10-20-21(14-17)34-15-33-20)19-9-11-22(28-26(19)24)29-12-2-3-13-29/h4-11,14,23-25H,2-3,12-13,15H2,1H3,(H,30,31)/t23-,24-,25+/m0/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50064943
PNG
((1-{3-[2-Fluoro-4-(imino-thiazolidin-3-yl-methyl)-...)
Show SMILES CCOC(=O)CC1CCN(CC1)C(=O)C(C)(C)C(CC)NC(=O)c1ccc(cc1F)C(=N)N1CCSC1
Show InChI InChI=1S/C27H39FN4O4S/c1-5-22(27(3,4)26(35)31-11-9-18(10-12-31)15-23(33)36-6-2)30-25(34)20-8-7-19(16-21(20)28)24(29)32-13-14-37-17-32/h7-8,16,18,22,29H,5-6,9-15,17H2,1-4H3,(H,30,34)
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n/an/a 2.30n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Binding affinity to human fibrinogen receptor

J Med Chem 41: 2345-60 (1998)


Article DOI: 10.1021/jm980126v
BindingDB Entry DOI: 10.7270/Q2WD3ZPH
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051388
PNG
(2-((R)-3-(2-Cyano-1H-indol-3-yl)-2-{2-[((2S,6R)-2,...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c([nH]c2ccccc12)C#N)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O
Show InChI InChI=1S/C31H44N6O5/c1-6-7-14-24(30(40)41)34-28(38)25(16-22-21-13-8-9-15-23(21)33-26(22)17-32)35-29(39)27(18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-25,27,33H,6-7,10-12,14,16H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24?,25-,27?/m1/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50284768
PNG
((S)-2-((R)-3-(2-Cyano-1H-indol-3-yl)-2-{2-[((2R,6S...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c([nH]c2ccccc12)C#N)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C(C)C)C(O)=O
Show InChI InChI=1S/C31H44N6O5/c1-6-7-14-24(30(40)41)34-28(38)25(16-22-21-13-8-9-15-23(21)33-26(22)17-32)35-29(39)27(18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-25,27,33H,6-7,10-12,14,16H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24-,25+,27?/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes

Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50051395
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2S,6R)-2,...)
Show SMILES CCCSCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C31H46BrN5O5S/c1-6-14-43-17-26(30(40)41)35-29(39)25(16-22-21-12-7-8-13-23(21)33-27(22)32)34-28(38)24(15-18(2)3)36-31(42)37-19(4)10-9-11-20(37)5/h7-8,12-13,18-20,24-26,33H,6,9-11,14-17H2,1-5H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t19-,20+,24?,25-,26?/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119672
PNG
((5S,7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methoxypheny...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2cccnc12)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C23H19NO5/c1-27-15-7-4-13(5-8-15)20-21(23(25)26)19(16-3-2-10-24-22(16)20)14-6-9-17-18(11-14)29-12-28-17/h2-11,19-21H,12H2,1H3,(H,25,26)/t19-,20-,21+/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50284775
PNG
((S)-2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2R,6S...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C31H46BrN5O5/c1-6-7-14-24(30(40)41)34-29(39)26(17-22-21-13-8-9-15-23(21)33-27(22)32)35-28(38)25(16-18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-26,33H,6-7,10-12,14,16-17H2,1-5H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,20+,24-,25?,26+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes

Bioorg Med Chem Lett 5: 1483-1488 (1995)


Article DOI: 10.1016/0960-894X(95)00237-N
BindingDB Entry DOI: 10.7270/Q27D2VM3
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051416
PNG
(2-((R)-3-(2-Bromo-1H-indol-3-yl)-2-{2-[((2S,6R)-2,...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@@H](C)CCC[C@H]1C)C(O)=O
Show InChI InChI=1S/C31H46BrN5O5/c1-6-7-14-24(30(40)41)34-29(39)26(17-22-21-13-8-9-15-23(21)33-27(22)32)35-28(38)25(16-18(2)3)36-31(42)37-19(4)11-10-12-20(37)5/h8-9,13,15,18-20,24-26,33H,6-7,10-12,14,16-17H2,1-5H3,(H,34,39)(H,35,38)(H,36,42)(H,40,41)/t19-,20+,24?,25?,26-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50064930
PNG
(CHEMBL77113 | {1-[3-(4-Carbamimidoyl-benzoylamino)...)
Show SMILES CC(C)(C(NC(=O)c1ccc(cc1)C(N)=N)c1cccc(O)c1)C(=O)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C26H32N4O5/c1-26(2,25(35)30-12-10-16(11-13-30)14-21(32)33)22(19-4-3-5-20(31)15-19)29-24(34)18-8-6-17(7-9-18)23(27)28/h3-9,15-16,22,31H,10-14H2,1-2H3,(H3,27,28)(H,29,34)(H,32,33)
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n/an/a 2.60n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Binding affinity to human fibrinogen receptor

J Med Chem 41: 2345-60 (1998)


Article DOI: 10.1021/jm980126v
BindingDB Entry DOI: 10.7270/Q2WD3ZPH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50064935
PNG
(CHEMBL312368 | {1-[3-(4-Carbamimidoyl-2-fluoro-ben...)
Show SMILES CCOC(=O)CC1CCN(CC1)C(=O)C(C)(C)C(CC)NC(=O)c1ccc(cc1F)C(N)=N
Show InChI InChI=1S/C24H35FN4O4/c1-5-19(28-22(31)17-8-7-16(21(26)27)14-18(17)25)24(3,4)23(32)29-11-9-15(10-12-29)13-20(30)33-6-2/h7-8,14-15,19H,5-6,9-13H2,1-4H3,(H3,26,27)(H,28,31)
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n/an/a 2.70n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Binding affinity to human fibrinogen receptor

J Med Chem 41: 2345-60 (1998)


Article DOI: 10.1021/jm980126v
BindingDB Entry DOI: 10.7270/Q2WD3ZPH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50064942
PNG
(CHEMBL74908 | {1-[3-(4-Carbamimidoyl-benzoylamino)...)
Show SMILES CC(C)CC(NC(=O)c1ccc(cc1)C(N)=N)C(C)(C)C(=O)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C24H36N4O4/c1-15(2)13-19(27-22(31)18-7-5-17(6-8-18)21(25)26)24(3,4)23(32)28-11-9-16(10-12-28)14-20(29)30/h5-8,15-16,19H,9-14H2,1-4H3,(H3,25,26)(H,27,31)(H,29,30)
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n/an/a 2.70n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Binding affinity to human fibrinogen receptor

J Med Chem 41: 2345-60 (1998)


Article DOI: 10.1021/jm980126v
BindingDB Entry DOI: 10.7270/Q2WD3ZPH
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50064941
PNG
(CHEMBL78295 | {1-[3-(4-Carbamimidoyl-2-fluoro-benz...)
Show SMILES CCC(NC(=O)c1ccc(cc1F)C(N)=N)C(C)(C)C(=O)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C22H31FN4O4/c1-4-17(26-20(30)15-6-5-14(19(24)25)12-16(15)23)22(2,3)21(31)27-9-7-13(8-10-27)11-18(28)29/h5-6,12-13,17H,4,7-11H2,1-3H3,(H3,24,25)(H,26,30)(H,28,29)
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n/an/a 2.70n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Binding affinity to human fibrinogen receptor

J Med Chem 41: 2345-60 (1998)


Article DOI: 10.1021/jm980126v
BindingDB Entry DOI: 10.7270/Q2WD3ZPH
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50422145
PNG
(CHEMBL2304007)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc2c(C)[nH]c3ccccc23)NC1=O)C1CCCC1
Show InChI InChI=1S/C33H44N6O7/c1-17(2)27-31(44)35-23(15-21-18(3)34-22-12-7-6-11-20(21)22)29(42)36-24(16-26(40)41)33(46)39-14-8-13-25(39)30(43)38-28(32(45)37-27)19-9-4-5-10-19/h6-7,11-12,17,19,23-25,27-28,34H,4-5,8-10,13-16H2,1-3H3,(H,35,44)(H,36,42)(H,37,45)(H,38,43)(H,40,41)/t23-,24+,25-,27+,28-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051424
PNG
(2-((R)-3-(2-Chloro-1H-indol-3-yl)-2-{2-cyclopentyl...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CCCC1)C(O)=O
Show InChI InChI=1S/C32H46ClN5O5/c1-4-5-16-25(31(41)42)35-29(39)26(18-23-22-15-8-9-17-24(22)34-28(23)33)36-30(40)27(21-13-6-7-14-21)37-32(43)38-19(2)11-10-12-20(38)3/h8-9,15,17,19-21,25-27,34H,4-7,10-14,16,18H2,1-3H3,(H,35,39)(H,36,40)(H,37,43)(H,41,42)/t19-,20+,25?,26-,27?/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Sus scrofa)		BDBM50051411
PNG
(2-[(R)-2-{2-[((2S,6R)-2,6-Dimethyl-piperidine-1-ca...)
Show SMILES CC(C)CC(NC(=O)N1[C@@H](C)CCC[C@H]1C)C(=O)N[C@H](Cc1c(C)[nH]c2ccccc12)C(=O)NC(Cc1cnc[nH]1)C(O)=O
Show InChI InChI=1S/C32H45N7O5/c1-18(2)13-26(38-32(44)39-19(3)9-8-10-20(39)4)29(40)36-27(15-24-21(5)35-25-12-7-6-11-23(24)25)30(41)37-28(31(42)43)14-22-16-33-17-34-22/h6-7,11-12,16-20,26-28,35H,8-10,13-15H2,1-5H3,(H,33,34)(H,36,40)(H,37,41)(H,38,44)(H,42,43)/t19-,20+,26?,27-,28?/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051394
PNG
(2-[(R)-2-{2-Cyclopropyl-2-[((2R,6S)-2,6-dimethyl-p...)
Show SMILES CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H43N5O5S/c1-17-8-7-9-18(2)35(17)30(40)34-26(20-12-13-20)28(37)33-25(27(36)32-24(29(38)39)14-15-41-4)16-22-19(3)31-23-11-6-5-10-21(22)23/h5-6,10-11,17-18,20,24-26,31H,7-9,12-16H2,1-4H3,(H,32,36)(H,33,37)(H,34,40)(H,38,39)/t17-,18+,24?,25-,26?/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50051404
PNG
(CHEMBL312541 | [14-Cyclopentyl-11-cyclopropyl-8-(2...)
Show SMILES Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC1=O)C1CCCC1)C1CC1
Show InChI InChI=1S/C33H42N6O7/c1-17-21(20-9-4-5-10-22(20)34-17)15-23-29(42)36-24(16-26(40)41)33(46)39-14-6-11-25(39)30(43)37-27(18-7-2-3-8-18)32(45)38-28(19-12-13-19)31(44)35-23/h4-5,9-10,18-19,23-25,27-28,34H,2-3,6-8,11-16H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,45)(H,40,41)/t23-,24+,25-,27-,28+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in human neuroblastoma-derived cell line SK-N-MC membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin receptor type B


(Sus scrofa)		BDBM50051391
PNG
(2-[(R)-2-{2-Cyclopropyl-2-[((2R,6S)-2,6-dimethyl-p...)
Show SMILES CCCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C31H45N5O5/c1-5-6-13-25(30(39)40)33-28(37)26(17-23-20(4)32-24-14-8-7-12-22(23)24)34-29(38)27(21-15-16-21)35-31(41)36-18(2)10-9-11-19(36)3/h7-8,12,14,18-19,21,25-27,32H,5-6,9-11,13,15-17H2,1-4H3,(H,33,37)(H,34,38)(H,35,41)(H,39,40)/t18-,19+,25?,26-,27?/m1/s1
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Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards endothelin B receptor in porcine cerebellum membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50051394
PNG
(2-[(R)-2-{2-Cyclopropyl-2-[((2R,6S)-2,6-dimethyl-p...)
Show SMILES CSCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@@H](C)CCC[C@H]1C)C1CC1)C(O)=O
Show InChI InChI=1S/C30H43N5O5S/c1-17-8-7-9-18(2)35(17)30(40)34-26(20-12-13-20)28(37)33-25(27(36)32-24(29(38)39)14-15-41-4)16-22-19(3)31-23-11-6-5-10-21(22)23/h5-6,10-11,17-18,20,24-26,31H,7-9,12-16H2,1-4H3,(H,32,36)(H,33,37)(H,34,40)(H,38,39)/t17-,18+,24?,25-,26?/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards Endothelin A receptor in human neuroblastoma-derived cell line SK-N-MC membranes

J Med Chem 39: 2313-30 (1996)


Article DOI: 10.1021/jm9600914
BindingDB Entry DOI: 10.7270/Q2XS5W2G
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))		BDBM50119667
PNG
((R)-5-Benzo[1,3]dioxol-5-yl-2-(isopropyl-methyl-am...)
Show SMILES COc1ccc(cc1)[C@H]1[C@@H]([C@H](c2ccc(nc12)N(C)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C27H28N2O5/c1-15(2)29(3)22-12-10-19-23(17-7-11-20-21(13-17)34-14-33-20)25(27(30)31)24(26(19)28-22)16-5-8-18(32-4)9-6-16/h5-13,15,23-25H,14H2,1-4H3,(H,30,31)/t23-,24-,25+/m0/s1
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antibodypedia
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n/an/a 3.20n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against I-labeled ET-1 binding to Endothelin A receptor

Bioorg Med Chem Lett 12: 3041-5 (2002)


BindingDB Entry DOI: 10.7270/Q2KK9B3N
More data for this
Ligand-Target Pair
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