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Compile Data Set for Download or QSAR

Found 796 hits Enz. Inhib. hit(s) with BLAST sequence identity > 85%   
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
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM81885
PNG
(2-(3-tert-Butylamino-2-hydroxypropylthio)-4-(5-car...)
Show SMILES CC(C)(C)NCC(O)CSc1nc(cs1)-c1ccc(s1)C(N)=O
Show InChI InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
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0.180n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.320n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50226717
PNG
((+/-)-Pindobind | CHEMBL157881)
Show SMILES CC(C)(NC(=O)CBr)C1CCC(C)(CC1)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C23H34BrN3O3/c1-22(2,27-21(29)13-24)16-7-10-23(3,11-8-16)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)
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0.460n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)


J Med Chem 30: 612-5 (1987)


Article DOI: 10.1021/jm00387a005
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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0.460n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM25764
PNG
(ALPRENOLOL,(+) | ALPRENOLOL,(-) | Alfeprol | Alphe...)
Show SMILES CC(C)NCC(O)COc1ccccc1CC=C
Show InChI InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
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0.5n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Italia

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 352: 276-82 (1995)


BindingDB Entry DOI: 10.7270/Q2Q52N48
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM81885
PNG
(2-(3-tert-Butylamino-2-hydroxypropylthio)-4-(5-car...)
Show SMILES CC(C)(C)NCC(O)CSc1nc(cs1)-c1ccc(s1)C(N)=O
Show InChI InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
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0.550n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM25764
PNG
(ALPRENOLOL,(+) | ALPRENOLOL,(-) | Alfeprol | Alphe...)
Show SMILES CC(C)NCC(O)COc1ccccc1CC=C
Show InChI InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
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0.580n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50226716
PNG
(CHEMBL348176)
Show SMILES CC(C)(NC(=O)CBr)C1CCC(C)(CC1)NCC(O)COc1cccc2[nH]c(cc12)C#N
Show InChI InChI=1S/C24H33BrN4O3/c1-23(2,29-22(31)12-25)16-7-9-24(3,10-8-16)27-14-18(30)15-32-21-6-4-5-20-19(21)11-17(13-26)28-20/h4-6,11,16,18,27-28,30H,7-10,12,14-15H2,1-3H3,(H,29,31)
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0.610n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against beta adrenergic receptor from rat heart tissues was determined


J Med Chem 30: 612-5 (1987)


Article DOI: 10.1021/jm00387a005
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50019443
PNG
(1-(1H-Indol-4-yloxy)-3-isopropylamino-propan-2-ol ...)
Show SMILES CC(C)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
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0.660n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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0.690n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25759
PNG
(CHEMBL723 | Carvedilol | Coreg | Dilatrend | Eucar...)
Show SMILES COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
Show InChI InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
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0.810n/an/an/an/an/an/an/an/a



Rzeszów University of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from beta1 adrenergic receptor in rat cerebral cortex by liquid scintillation method


Eur J Med Chem 44: 809-17 (2009)


Article DOI: 10.1016/j.ejmech.2008.05.019
BindingDB Entry DOI: 10.7270/Q29Z94QJ
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25764
PNG
(ALPRENOLOL,(+) | ALPRENOLOL,(-) | Alfeprol | Alphe...)
Show SMILES CC(C)NCC(O)COc1ccccc1CC=C
Show InChI InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
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1.10n/an/an/an/an/an/an/an/a



Boehringer Ingelheim Italia

Curated by PDSP Ki Database




Naunyn Schmiedebergs Arch Pharmacol 352: 276-82 (1995)


BindingDB Entry DOI: 10.7270/Q2Q52N48
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50226717
PNG
((+/-)-Pindobind | CHEMBL157881)
Show SMILES CC(C)(NC(=O)CBr)C1CCC(C)(CC1)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C23H34BrN3O3/c1-22(2,27-21(29)13-24)16-7-10-23(3,11-8-16)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against beta adrenergic receptor from rat lung tissues was determined


J Med Chem 30: 612-5 (1987)


Article DOI: 10.1021/jm00387a005
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50226716
PNG
(CHEMBL348176)
Show SMILES CC(C)(NC(=O)CBr)C1CCC(C)(CC1)NCC(O)COc1cccc2[nH]c(cc12)C#N
Show InChI InChI=1S/C24H33BrN4O3/c1-23(2,29-22(31)12-25)16-7-9-24(3,10-8-16)27-14-18(30)15-32-21-6-4-5-20-19(21)11-17(13-26)28-20/h4-6,11,16,18,27-28,30H,7-10,12,14-15H2,1-3H3,(H,29,31)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against beta adrenergic receptor from rat lung tissues was determined


J Med Chem 30: 612-5 (1987)


Article DOI: 10.1021/jm00387a005
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM25768
PNG
(1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(pro...)
Show SMILES CC(C)NC(C)C(O)COc1ccc(C)c2CCCc12
Show InChI InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3
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1.78n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50226719
PNG
(CHEMBL156754)
Show SMILES CC(C)(NCC(O)COc1cccc2[nH]c(cc12)C#N)C1CCC(C)(CC1)NC(=O)CBr
Show InChI InChI=1S/C24H33BrN4O3/c1-23(2,16-7-9-24(3,10-8-16)29-22(31)12-25)27-14-18(30)15-32-21-6-4-5-20-19(21)11-17(13-26)28-20/h4-6,11,16,18,27-28,30H,7-10,12,14-15H2,1-3H3,(H,29,31)
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1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against beta adrenergic receptor from rat heart tissues was determined


J Med Chem 30: 612-5 (1987)


Article DOI: 10.1021/jm00387a005
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50267197
PNG
((2S)-1-(1H-Indol-4-yloxy)-3-{[2-(2-methoxyphenoxy)...)
Show SMILES COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C20H24N2O4/c1-24-19-6-2-3-7-20(19)25-12-11-21-13-15(23)14-26-18-8-4-5-17-16(18)9-10-22-17/h2-10,15,21-23H,11-14H2,1H3/t15-/m0/s1
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2n/an/an/an/an/an/an/an/a



Rzeszów University of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from beta1 adrenergic receptor in rat cerebral cortex by liquid scintillation method


Eur J Med Chem 44: 809-17 (2009)


Article DOI: 10.1016/j.ejmech.2008.05.019
BindingDB Entry DOI: 10.7270/Q29Z94QJ
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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2.40n/an/an/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibitory activity against beta adrenergic receptor of rat frontal cortex homogenate using (1.0 nM) [3H]- dihydroalprenolol


J Med Chem 32: 859-63 (1989)


Article DOI: 10.1021/jm00124a021
BindingDB Entry DOI: 10.7270/Q2571CMK
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM81886
PNG
(CAS_3506-09-0 | CHEMBL287651 | PROPRANOLOL, dl)
Show SMILES CC(C)CNCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C17H23NO2/c1-13(2)10-18-11-15(19)12-20-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18-19H,10-12H2,1-2H3
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2.45n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50226719
PNG
(CHEMBL156754)
Show SMILES CC(C)(NCC(O)COc1cccc2[nH]c(cc12)C#N)C1CCC(C)(CC1)NC(=O)CBr
Show InChI InChI=1S/C24H33BrN4O3/c1-23(2,16-7-9-24(3,10-8-16)29-22(31)12-25)27-14-18(30)15-32-21-6-4-5-20-19(21)11-17(13-26)28-20/h4-6,11,16,18,27-28,30H,7-10,12,14-15H2,1-3H3,(H,29,31)
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2.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against beta adrenergic receptor from rat lung tissues was determined


J Med Chem 30: 612-5 (1987)


Article DOI: 10.1021/jm00387a005
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM81886
PNG
(CAS_3506-09-0 | CHEMBL287651 | PROPRANOLOL, dl)
Show SMILES CC(C)CNCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C17H23NO2/c1-13(2)10-18-11-15(19)12-20-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18-19H,10-12H2,1-2H3
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2.82n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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3n/an/an/an/an/an/an/an/a



The Medical University of Warsaw



Assay Description
Radioligand receptor binding studies were conducted in the rat brain.


Medicinal Chemistry Research 17: 507-514 (2008)


BindingDB Entry DOI: 10.7270/Q2Z036S7
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50267196
PNG
((+/-)1-(1H-indol-4-yloxy)-3-(2-(2-methoxyphenoxy)e...)
Show SMILES COc1ccccc1OCCNCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1S/C20H24N2O4/c1-24-19-6-2-3-7-20(19)25-12-11-21-13-15(23)14-26-18-8-4-5-17-16(18)9-10-22-17/h2-10,15,21-23H,11-14H2,1H3
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3n/an/an/an/an/an/an/an/a



Rzeszów University of Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from beta1 adrenergic receptor in rat cerebral cortex by liquid scintillation method


Eur J Med Chem 44: 809-17 (2009)


Article DOI: 10.1016/j.ejmech.2008.05.019
BindingDB Entry DOI: 10.7270/Q29Z94QJ
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50255223
PNG
(4-(3N-(2-Amino-2-methyl-1,3-dihydroxypropyl)-2-hyd...)
Show SMILES CC(CO)(CO)NCC(O)COc1cccc2c1oc1ccccc1c2=O
Show InChI InChI=1S/C20H23NO6/c1-20(11-22,12-23)21-9-13(24)10-26-17-8-4-6-15-18(25)14-5-2-3-7-16(14)27-19(15)17/h2-8,13,21-24H,9-12H2,1H3
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4n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from beta1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting


Bioorg Med Chem 17: 1345-52 (2009)


Article DOI: 10.1016/j.bmc.2008.12.031
BindingDB Entry DOI: 10.7270/Q2KP8213
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50227815
PNG
(FLAVODILOL | Flavodilol)
Show SMILES CCCNCC(O)COc1ccc2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C21H23NO4/c1-2-10-22-13-16(23)14-25-17-8-9-18-19(24)12-20(26-21(18)11-17)15-6-4-3-5-7-15/h3-9,11-12,16,22-23H,2,10,13-14H2,1H3
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4n/an/an/an/an/an/an/an/a



Pennwalt Corporation

Curated by ChEMBL


Assay Description
Inhibition constant from beta adrenergic receptor binding assay


J Med Chem 32: 183-92 (1989)


Article DOI: 10.1021/jm00121a034
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25764
PNG
(ALPRENOLOL,(+) | ALPRENOLOL,(-) | Alfeprol | Alphe...)
Show SMILES CC(C)NCC(O)COc1ccccc1CC=C
Show InChI InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
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4.17n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM81882
PNG
(CAS_93633-92-2 | YM-09538)
Show SMILES COc1ccccc1OCCNCC(O)c1ccc(C)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)
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4.37n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50226718
PNG
(CHEMBL156628)
Show SMILES CC(C)(NCC(O)COc1cccc2[nH]ccc12)C1CCC(C)(CC1)NC(=O)CBr
Show InChI InChI=1S/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)
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4.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)


J Med Chem 30: 612-5 (1987)


Article DOI: 10.1021/jm00387a005
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50086666
PNG
(8-(3-tert-Butylamino-2-hydroxy-propoxy)-4-{3-[4-(2...)
Show SMILES COc1ccccc1N1CCN(CCCN2C(=O)CSc3c(OCC(O)CNC(C)(C)C)cccc23)CC1
Show InChI InChI=1S/C29H42N4O4S/c1-29(2,3)30-19-22(34)20-37-26-12-7-10-24-28(26)38-21-27(35)33(24)14-8-13-31-15-17-32(18-16-31)23-9-5-6-11-25(23)36-4/h5-7,9-12,22,30,34H,8,13-21H2,1-4H3
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5.30n/an/an/an/an/an/an/an/a



Università di Perugia

Curated by ChEMBL


Assay Description
Compound was evaluated for its Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]-dihydroalprenolol binding in rat hea...


Bioorg Med Chem Lett 10: 465-8 (2000)


Article DOI: 10.1016/s0960-894x(00)00016-0
BindingDB Entry DOI: 10.7270/Q2SJ1JVG
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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6.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for beta-receptor affinity determined in rat brain membrane fraction with [3H]- dihydroalprenolol


J Med Chem 30: 788-92 (1987)


Article DOI: 10.1021/jm00388a007
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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7n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP-12177 from beta1 adrenergic receptor in rat brain cerebral cortex after 60 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 5315-5321 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.037
BindingDB Entry DOI: 10.7270/Q24J0H3X
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50240370
PNG
(1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2...)
Show SMILES CC(C)NCC(O)COc1ccccc1OCC=C
Show InChI InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3
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7.76n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM50240370
PNG
(1-(2-(allyloxy)phenoxy)-3-(isopropylamino)propan-2...)
Show SMILES CC(C)NCC(O)COc1ccccc1OCC=C
Show InChI InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3
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9.77n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50255803
PNG
(5-(3N-(2-Amino-2-methyl-1-hydroxypropyl)-2-hydroxy...)
Show SMILES CC(C)(CO)NCC(O)COc1cccc2c1oc1cc(Cl)ccc1c2=O
Show InChI InChI=1S/C20H22ClNO5/c1-20(2,11-23)22-9-13(24)10-26-16-5-3-4-15-18(25)14-7-6-12(21)8-17(14)27-19(15)16/h3-8,13,22-24H,9-11H2,1-2H3
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11n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from beta1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting


Bioorg Med Chem 17: 1345-52 (2009)


Article DOI: 10.1016/j.bmc.2008.12.031
BindingDB Entry DOI: 10.7270/Q2KP8213
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25758
PNG
(2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amin...)
Show SMILES CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O
Show InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
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12.0n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25752
PNG
(Betaxolol | Levobetaxolol | [(2S)-3-{4-[2-(cyclopr...)
Show SMILES CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1
Show InChI InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1
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12.3n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM81882
PNG
(CAS_93633-92-2 | YM-09538)
Show SMILES COc1ccccc1OCCNCC(O)c1ccc(C)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)
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13.2n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM81881
PNG
(l-Metoprolol)
Show SMILES COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1
Show InChI InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m0/s1
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13.8n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50086673
PNG
(8-(3-tert-Butylamino-2-hydroxy-propoxy)-4H-benzo[1...)
Show SMILES CC(C)(C)NCC(O)COc1cccc2NC(=O)CSc12
Show InChI InChI=1S/C15H22N2O3S/c1-15(2,3)16-7-10(18)8-20-12-6-4-5-11-14(12)21-9-13(19)17-11/h4-6,10,16,18H,7-9H2,1-3H3,(H,17,19)
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20n/an/an/an/an/an/an/an/a



Università di Perugia

Curated by ChEMBL


Assay Description
Compound was evaluated for its Beta-1 adrenergic receptor binding affinity by measuring the displacement of [3H]-dihydroalprenolol binding in rat hea...


Bioorg Med Chem Lett 10: 465-8 (2000)


Article DOI: 10.1016/s0960-894x(00)00016-0
BindingDB Entry DOI: 10.7270/Q2SJ1JVG
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50225368
PNG
(CHEMBL47370)
Show SMILES CC(C)(NCC(O)COc1ccccc1CC=C)C1CCC(C)(CC1)NC(=O)CBr
Show InChI InChI=1S/C24H37BrN2O3/c1-5-8-18-9-6-7-10-21(18)30-17-20(28)16-26-23(2,3)19-11-13-24(4,14-12-19)27-22(29)15-25/h5-7,9-10,19-20,26,28H,1,8,11-17H2,2-4H3,(H,27,29)
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against beta adrenergic receptor from rat lung tissues was determined


J Med Chem 30: 612-5 (1987)


Article DOI: 10.1021/jm00387a005
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50226718
PNG
(CHEMBL156628)
Show SMILES CC(C)(NCC(O)COc1cccc2[nH]ccc12)C1CCC(C)(CC1)NC(=O)CBr
Show InChI InChI=1S/C23H34BrN3O3/c1-22(2,16-7-10-23(3,11-8-16)27-21(29)13-24)26-14-17(28)15-30-20-6-4-5-19-18(20)9-12-25-19/h4-6,9,12,16-17,25-26,28H,7-8,10-11,13-15H2,1-3H3,(H,27,29)
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23n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)


J Med Chem 30: 612-5 (1987)


Article DOI: 10.1021/jm00387a005
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50225368
PNG
(CHEMBL47370)
Show SMILES CC(C)(NCC(O)COc1ccccc1CC=C)C1CCC(C)(CC1)NC(=O)CBr
Show InChI InChI=1S/C24H37BrN2O3/c1-5-8-18-9-6-7-10-21(18)30-17-20(28)16-26-23(2,3)19-11-13-24(4,14-12-19)27-22(29)15-25/h5-7,9-10,19-20,26,28H,1,8,11-17H2,2-4H3,(H,27,29)
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31n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)


J Med Chem 30: 612-5 (1987)


Article DOI: 10.1021/jm00387a005
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM25761
PNG
(Anapriline | Avlocardyl | CHEMBL27 | PROPANOLOL(-)...)
Show SMILES CC(C)NCC(O)COc1cccc2ccccc12
Show InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
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43.6n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50255804
PNG
(5-(3N-(2-Amino-2-methyl-1,3-dihydroxypropyl)-2-hyd...)
Show SMILES CC(CO)(CO)NCC(O)COc1cccc2c1oc1cc(Cl)ccc1c2=O
Show InChI InChI=1S/C20H22ClNO6/c1-20(10-23,11-24)22-8-13(25)9-27-16-4-2-3-15-18(26)14-6-5-12(21)7-17(14)28-19(15)16/h2-7,13,22-25H,8-11H2,1H3
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47n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]CGP12177 from beta1 adrenergic receptor in rat cerebral cortex by liquid scintillation counting


Bioorg Med Chem 17: 1345-52 (2009)


Article DOI: 10.1016/j.bmc.2008.12.031
BindingDB Entry DOI: 10.7270/Q2KP8213
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50036835
PNG
(1-(3,4-Dichloro-phenyl)-2-isopropylamino-ethanol |...)
Show SMILES CC(C)NCC(O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3
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51n/an/an/an/an/an/an/an/a



Universitá di Pisa

Curated by ChEMBL


Assay Description
Binding affinity against beta1-adrenergic receptor in rat brain


J Med Chem 37: 1518-25 (1994)


Article DOI: 10.1021/jm00036a018
BindingDB Entry DOI: 10.7270/Q2V69HM4
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50007477
PNG
(4-(3-tert-Butylamino-2-hydroxy-propoxy)-3-fluoro-b...)
Show SMILES CC(C)(C)NCC(O)COc1ccc(O)c(O)c1F
Show InChI InChI=1S/C13H20FNO4/c1-13(2,3)15-6-8(16)7-19-10-5-4-9(17)12(18)11(10)14/h4-5,8,15-18H,6-7H2,1-3H3
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60n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of binding of [3H]-dihydroalprenolol from beta-1 adrenergic receptor of rat cerebral cortical membranes


J Med Chem 34: 1063-8 (1991)


Article DOI: 10.1021/jm00107a027
BindingDB Entry DOI: 10.7270/Q2765D9R
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25756
PNG
((2R,3R)-2,3-dihydroxysuccinic acid;1-(isopropylami...)
Show SMILES COCCc1ccc(OCC(O)CNC(C)C)cc1
Show InChI InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
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63.1n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
ADRB2

Adrenergic receptor beta
(Rattus norvegicus)
BDBM25758
PNG
(2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amin...)
Show SMILES CC(CCc1ccccc1)NCC(O)c1ccc(O)c(c1)C(N)=O
Show InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
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67.6n/an/an/an/an/an/an/an/a



Niigata College of Pharmacy

Curated by PDSP Ki Database




Jpn J Pharmacol 52: 195-200 (1990)


BindingDB Entry DOI: 10.7270/Q2H41PXD
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM50352113
PNG
(CHEMBL1824263)
Show SMILES COc1ccc2nc(-c3ccc(OCC(O)CNC(C)(C)C)cc3)n(C)c(=O)c2c1
Show InChI InChI=1S/C23H29N3O4/c1-23(2,3)24-13-16(27)14-30-17-8-6-15(7-9-17)21-25-20-11-10-18(29-5)12-19(20)22(28)26(21)4/h6-12,16,24,27H,13-14H2,1-5H3
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77n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGP12177 from beta1-adrenergic receptor in rat heart membranes


Bioorg Med Chem Lett 21: 5506-9 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.106
BindingDB Entry DOI: 10.7270/Q25B02VN
More data for this
Ligand-Target Pair
Adrenergic receptor beta

Adrenergic receptor beta
(Rattus norvegicus (Rat))
BDBM25392
PNG
(4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...)
Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
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80n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Compound was evaluated for beta adrenergic binding affinity towards Beta-1 adrenergic receptor of rat brain


J Med Chem 35: 1009-18 (1992)


Article DOI: 10.1021/jm00084a006
BindingDB Entry DOI: 10.7270/Q2J38T5T
More data for this
Ligand-Target Pair
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