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PubMed code 1354264

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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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n/an/a 5.30n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucos...


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50002132
PNG
((4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethyl...)
Show SMILES COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3/t14-,19+/m1/s1
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n/an/a 30n/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)


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50002132
PNG
((4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethyl...)
Show SMILES COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3/t14-,19+/m1/s1
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n/an/a 59n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards Beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
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 190n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucos...


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50002132
PNG
((4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethyl...)
Show SMILES COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3/t14-,19+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucos...


Citation and Details
More data for this
Ligand-Target Pair
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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n/an/a 600n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol


Citation and Details
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
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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n/an/a 1.00E+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)


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(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)


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
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 3.30E+3n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards Beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50002134
PNG
(5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...)
Show SMILES C[C@H](Cc1ccc2OC(Oc2c1)(C([O-])=O)C([O-])=O)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucos...


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50002134
PNG
(5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...)
Show SMILES C[C@H](Cc1ccc2OC(Oc2c1)(C([O-])=O)C([O-])=O)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1
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n/an/a 2.70E+5n/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)


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus (Rat))
BDBM50002134
PNG
(5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...)
Show SMILES C[C@H](Cc1ccc2OC(Oc2c1)(C([O-])=O)C([O-])=O)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1
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n/an/a 1.30E+6n/an/an/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated for its binding affinity towards Beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50002132
PNG
((4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethyl...)
Show SMILES COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3/t14-,19+/m1/s1
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n/an/an/an/a 16n/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for beta-adrenergic activity against beta-3 adrenergic receptor in rat epididymal fat pads by stimulation of glycerol...


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
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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n/an/an/an/a 13n/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for beta adrenergic receptor activity against beta-3 adrenergic receptor in rat epididymal fat pads by stimulation of...


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(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/an/an/a 8.40n/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for beta-adrenergic activity against beta-3 adrenergic receptor in rat epididymal fat pads by stimulation of glycerol...


Citation and Details
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50002134
PNG
(5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...)
Show SMILES C[C@H](Cc1ccc2OC(Oc2c1)(C([O-])=O)C([O-])=O)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/p-2/t11-,15+/m1/s1
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n/an/an/an/a 3n/an/an/an/a



American Cyanamid Company

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for beta-adrenergic activity against beta-3 adrenergic receptor in rat epididymal fat pads by stimulation of glycerol...


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%