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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50019523   
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))
BDBM50205510
PNG
((S,R)-(-)-ethyl {4-[2-{[2-(3-bromoisoxazol-5-yl)-2...)
Show SMILES CCOC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H23BrN2O5/c1-3-24-18(23)11-25-14-6-4-13(5-7-14)8-12(2)20-10-15(22)16-9-17(19)21-26-16/h4-7,9,12,15,20,22H,3,8,10-11H2,1-2H3/t12-,15+/m1/s1
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PubMed
2.80n/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


(Homo sapiens (Human))
BDBM50205507
PNG
((S,R)-(-)-{4-[2-{[2-(3-bromoisoxazol-5-yl)-2-hydro...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cc(Br)no1
Show InChI InChI=1S/C16H19BrN2O5/c1-10(18-8-13(20)14-7-15(17)19-24-14)6-11-2-4-12(5-3-11)23-9-16(21)22/h2-5,7,10,13,18,20H,6,8-9H2,1H3,(H,21,22)/t10-,13+/m1/s1
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14n/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


(Homo sapiens (Human))
BDBM50205506
PNG
((S,R)-(-)-1-(3-bromoisoxazol-5-yl)-2-{[2-(4-butoxy...)
Show SMILES CCCCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H25BrN2O3/c1-3-4-9-23-15-7-5-14(6-8-15)10-13(2)20-12-16(22)17-11-18(19)21-24-17/h5-8,11,13,16,20,22H,3-4,9-10,12H2,1-2H3/t13-,16+/m1/s1
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16n/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-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50205510
PNG
((S,R)-(-)-ethyl {4-[2-{[2-(3-bromoisoxazol-5-yl)-2...)
Show SMILES CCOC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H23BrN2O5/c1-3-24-18(23)11-25-14-6-4-13(5-7-14)8-12(2)20-10-15(22)16-9-17(19)21-26-16/h4-7,9,12,15,20,22H,3,8,10-11H2,1-2H3/t12-,15+/m1/s1
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23n/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 1 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-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50205507
PNG
((S,R)-(-)-{4-[2-{[2-(3-bromoisoxazol-5-yl)-2-hydro...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cc(Br)no1
Show InChI InChI=1S/C16H19BrN2O5/c1-10(18-8-13(20)14-7-15(17)19-24-14)6-11-2-4-12(5-3-11)23-9-16(21)22/h2-5,7,10,13,18,20H,6,8-9H2,1H3,(H,21,22)/t10-,13+/m1/s1
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61n/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 1 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-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50205506
PNG
((S,R)-(-)-1-(3-bromoisoxazol-5-yl)-2-{[2-(4-butoxy...)
Show SMILES CCCCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H25BrN2O3/c1-3-4-9-23-15-7-5-14(6-8-15)10-13(2)20-12-16(22)17-11-18(19)21-24-17/h5-8,11,13,16,20,22H,3-4,9-10,12H2,1-2H3/t13-,16+/m1/s1
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67n/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 1 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


(Homo sapiens (Human))
BDBM50205509
PNG
((R,R)-(+)-ethyl {4-[2-{[2-(3-bromoisoxazol-5-yl)-2...)
Show SMILES CCOC(=O)COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H23BrN2O5/c1-3-24-18(23)11-25-14-6-4-13(5-7-14)8-12(2)20-10-15(22)16-9-17(19)21-26-16/h4-7,9,12,15,20,22H,3,8,10-11H2,1-2H3/t12-,15-/m1/s1
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81n/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


(Homo sapiens (Human))
BDBM50205504
PNG
((R,R)-(+)-1-(3-bromoisoxazol-5-yl)-2-{[2-(4-butoxy...)
Show SMILES CCCCOc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H25BrN2O3/c1-3-4-9-23-15-7-5-14(6-8-15)10-13(2)20-12-16(22)17-11-18(19)21-24-17/h5-8,11,13,16,20,22H,3-4,9-10,12H2,1-2H3/t13-,16-/m1/s1
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458n/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


(Homo sapiens (Human))
BDBM50205508
PNG
((R,R)-(+)-{4-[2-{[2-(3-bromoisoxazol-5-yl)-2-hydro...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@@H](O)c1cc(Br)no1
Show InChI InChI=1S/C16H19BrN2O5/c1-10(18-8-13(20)14-7-15(17)19-24-14)6-11-2-4-12(5-3-11)23-9-16(21)22/h2-5,7,10,13,18,20H,6,8-9H2,1H3,(H,21,22)/t10-,13-/m1/s1
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501n/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-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50205509
PNG
((R,R)-(+)-ethyl {4-[2-{[2-(3-bromoisoxazol-5-yl)-2...)
Show SMILES CCOC(=O)COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H23BrN2O5/c1-3-24-18(23)11-25-14-6-4-13(5-7-14)8-12(2)20-10-15(22)16-9-17(19)21-26-16/h4-7,9,12,15,20,22H,3,8,10-11H2,1-2H3/t12-,15-/m1/s1
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PubMed
1.11E+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 1 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-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50205504
PNG
((R,R)-(+)-1-(3-bromoisoxazol-5-yl)-2-{[2-(4-butoxy...)
Show SMILES CCCCOc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H25BrN2O3/c1-3-4-9-23-15-7-5-14(6-8-15)10-13(2)20-12-16(22)17-11-18(19)21-24-17/h5-8,11,13,16,20,22H,3-4,9-10,12H2,1-2H3/t13-,16-/m1/s1
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2.16E+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 1 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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205506
PNG
((S,R)-(-)-1-(3-bromoisoxazol-5-yl)-2-{[2-(4-butoxy...)
Show SMILES CCCCOc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H25BrN2O3/c1-3-4-9-23-15-7-5-14(6-8-15)10-13(2)20-12-16(22)17-11-18(19)21-24-17/h5-8,11,13,16,20,22H,3-4,9-10,12H2,1-2H3/t13-,16+/m1/s1
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2.49E+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 3 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


(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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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-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50205508
PNG
((R,R)-(+)-{4-[2-{[2-(3-bromoisoxazol-5-yl)-2-hydro...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@@H](O)c1cc(Br)no1
Show InChI InChI=1S/C16H19BrN2O5/c1-10(18-8-13(20)14-7-15(17)19-24-14)6-11-2-4-12(5-3-11)23-9-16(21)22/h2-5,7,10,13,18,20H,6,8-9H2,1H3,(H,21,22)/t10-,13-/m1/s1
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PubMed
6.46E+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 1 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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205510
PNG
((S,R)-(-)-ethyl {4-[2-{[2-(3-bromoisoxazol-5-yl)-2...)
Show SMILES CCOC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H23BrN2O5/c1-3-24-18(23)11-25-14-6-4-13(5-7-14)8-12(2)20-10-15(22)16-9-17(19)21-26-16/h4-7,9,12,15,20,22H,3,8,10-11H2,1-2H3/t12-,15+/m1/s1
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1.01E+4n/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 3 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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205504
PNG
((R,R)-(+)-1-(3-bromoisoxazol-5-yl)-2-{[2-(4-butoxy...)
Show SMILES CCCCOc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H25BrN2O3/c1-3-4-9-23-15-7-5-14(6-8-15)10-13(2)20-12-16(22)17-11-18(19)21-24-17/h5-8,11,13,16,20,22H,3-4,9-10,12H2,1-2H3/t13-,16-/m1/s1
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1.07E+4n/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 3 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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205509
PNG
((R,R)-(+)-ethyl {4-[2-{[2-(3-bromoisoxazol-5-yl)-2...)
Show SMILES CCOC(=O)COc1ccc(C[C@@H](C)NC[C@@H](O)c2cc(Br)no2)cc1
Show InChI InChI=1S/C18H23BrN2O5/c1-3-24-18(23)11-25-14-6-4-13(5-7-14)8-12(2)20-10-15(22)16-9-17(19)21-26-16/h4-7,9,12,15,20,22H,3,8,10-11H2,1-2H3/t12-,15-/m1/s1
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2.18E+4n/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 3 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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205507
PNG
((S,R)-(-)-{4-[2-{[2-(3-bromoisoxazol-5-yl)-2-hydro...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cc(Br)no1
Show InChI InChI=1S/C16H19BrN2O5/c1-10(18-8-13(20)14-7-15(17)19-24-14)6-11-2-4-12(5-3-11)23-9-16(21)22/h2-5,7,10,13,18,20H,6,8-9H2,1H3,(H,21,22)/t10-,13+/m1/s1
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2.20E+4n/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 3 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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205508
PNG
((R,R)-(+)-{4-[2-{[2-(3-bromoisoxazol-5-yl)-2-hydro...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@@H](O)c1cc(Br)no1
Show InChI InChI=1S/C16H19BrN2O5/c1-10(18-8-13(20)14-7-15(17)19-24-14)6-11-2-4-12(5-3-11)23-9-16(21)22/h2-5,7,10,13,18,20H,6,8-9H2,1H3,(H,21,22)/t10-,13-/m1/s1
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Article
PubMed
>5.00E+4n/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 3 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


(Homo sapiens (Human))
BDBM50205505
PNG
((+/-)-N-[5-(2-bromo-1-hydroxyethyl)isoxazol-3-yl]m...)
Show SMILES CC(C)(C)NCC(O)c1cc(NS(C)(=O)=O)no1 |w:6.6|
Show InChI InChI=1S/C10H19N3O4S/c1-10(2,3)11-6-7(14)8-5-9(12-17-8)13-18(4,15)16/h5,7,11,14H,6H2,1-4H3,(H,12,13)
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>1.00E+5n/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-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50205505
PNG
((+/-)-N-[5-(2-bromo-1-hydroxyethyl)isoxazol-3-yl]m...)
Show SMILES CC(C)(C)NCC(O)c1cc(NS(C)(=O)=O)no1 |w:6.6|
Show InChI InChI=1S/C10H19N3O4S/c1-10(2,3)11-6-7(14)8-5-9(12-17-8)13-18(4,15)16/h5,7,11,14H,6H2,1-4H3,(H,12,13)
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>1.00E+5n/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 1 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-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50205505
PNG
((+/-)-N-[5-(2-bromo-1-hydroxyethyl)isoxazol-3-yl]m...)
Show SMILES CC(C)(C)NCC(O)c1cc(NS(C)(=O)=O)no1 |w:6.6|
Show InChI InChI=1S/C10H19N3O4S/c1-10(2,3)11-6-7(14)8-5-9(12-17-8)13-18(4,15)16/h5,7,11,14H,6H2,1-4H3,(H,12,13)
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>1.00E+5n/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 3 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