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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with Target = 'Beta-2 adrenergic receptor' and Ligand = 'BDBM50002133'   
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
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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630n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells


Bioorg Med Chem Lett 7: 1583-1588 (1997)


Article DOI: 10.1016/S0960-894X(97)00266-7
BindingDB Entry DOI: 10.7270/Q24749VQ
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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630n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against beta2 adrenergic receptor in CHO cell membrane using [125I]-iodocyanopindolol as the radioligand...


Bioorg Med Chem Lett 6: 2253-2258 (1996)


Article DOI: 10.1016/0960-894X(96)00417-9
BindingDB Entry DOI: 10.7270/Q2RJ4JGC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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PubMed
2.85E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Milano

Curated by ChEMBL


Assay Description
Displacement of [125I]CYP from human adrenergic beta 2 receptor transfected in CHO cells in presence of 100 uM GTP


Bioorg Med Chem 15: 2533-43 (2007)


Article DOI: 10.1016/j.bmc.2007.01.056
BindingDB Entry DOI: 10.7270/Q2765F04
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Rattus norvegicus)
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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PubMed
n/an/a 9.10n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/a 9.10n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Rattus norvegicus)
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/a 9.12n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction


J Med Chem 44: 1436-45 (2001)


BindingDB Entry DOI: 10.7270/Q2Q52QVH
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Rattus norvegicus)
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards Beta-2 adrenergic receptor in rat soleus membrane by displacing (-)-isoproterenol (50 microM)


J Med Chem 35: 3081-4 (1992)


BindingDB Entry DOI: 10.7270/Q2PR7TWN
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human receptor in the presence of 125 I-iodocyanopindolol


Bioorg Med Chem Lett 8: 3087-92 (1999)


BindingDB Entry DOI: 10.7270/Q25H7FF6
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/an/an/a 290n/an/an/an/a



National Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Agonist activity at Homo sapiens (human) beta2 adrenoreceptor


Med Chem Res 19: 1121-1140 (2010)


Article DOI: 10.1007/s00044-009-9257-x
BindingDB Entry DOI: 10.7270/Q2057JTC
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/an/an/a 290n/an/an/an/a



Dainippon Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Agonistic activity against human Beta-2 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR


Bioorg Med Chem Lett 13: 1301-5 (2003)


BindingDB Entry DOI: 10.7270/Q25B01TS
More data for this
Ligand-Target Pair