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Compile Data Set for Download or QSAR

Found 162 hits Enz. Inhib. hit(s) with Target = 'beta-adrenergic receptor kinase 1'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM?mit=repeat
Kd
nM
EC50/IC50
nM?mit=repeat
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM79511
PNG
(MLS001116571 | N-(2-chlorobenzyl)-3-[(3-keto-4H-1,...)
Show SMILES CC(CS(=O)(=O)c1ccc2SCC(=O)Nc2c1)C(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C19H19ClN2O4S2/c1-12(19(24)21-9-13-4-2-3-5-15(13)20)11-28(25,26)14-6-7-17-16(8-14)22-18(23)10-27-17/h2-8,12H,9-11H2,1H3,(H,21,24)(H,22,23)
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n/an/an/an/a 7.53E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA030557-01A1 Project Title: RNA Aptamer-based screen for Selective Inhibitors of ...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B56H72
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM79512
PNG
(MLS001098232 | N-(6-amino-1-benzyl-2,4-diketo-pyri...)
Show SMILES CCCN(C(=O)c1cccc(c1)-n1cccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H25N5O3/c1-2-13-29(24(32)19-11-8-12-20(16-19)28-14-6-7-15-28)21-22(26)30(25(33)27-23(21)31)17-18-9-4-3-5-10-18/h3-12,14-16H,2,13,17,26H2,1H3,(H,27,31,33)
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n/an/an/an/a 720n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA030557-01A1 Project Title: RNA Aptamer-based screen for Selective Inhibitors of ...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B56H72
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM79513
PNG
(2-(3-bromophenylcarbamoyl)cyclohexanecarboxylic ac...)
Show SMILES OC(=O)C1CCCCC1C(=O)Nc1cccc(Br)c1
Show InChI InChI=1S/C14H16BrNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h3-5,8,11-12H,1-2,6-7H2,(H,16,17)(H,18,19)
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n/an/an/an/a 3.85E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA030557-01A1 Project Title: RNA Aptamer-based screen for Selective Inhibitors of ...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B56H72
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM79514
PNG
(Erythrosin B | MLS001335987 | SMR000875321 | cid_2...)
Show SMILES [O-]C(=O)c1ccccc1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12
Show InChI InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)/p-2
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n/an/an/an/a 1.47E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 DA030557-01A1 Project Title: RNA Aptamer-based screen for Selective Inhibitors of ...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2B56H72
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM84342
PNG
(4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol...)
Show SMILES CNCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
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n/an/an/a 610n/an/an/an/an/a



Merck, Sharp, and Dohme Research Laboratories



Assay Description
The binding of ligands to wild-type beta-AR was measured by competition with 35 pM 125I-CYP.


J Biol Chem 264: 13572-8 (1989)


BindingDB Entry DOI: 10.7270/Q29G5KDJ
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
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/a 200n/an/an/an/an/a



Merck, Sharp, and Dohme Research Laboratories



Assay Description
The binding of ligands to wild-type beta-AR was measured by competition with 35 pM 125I-CYP.


J Biol Chem 264: 13572-8 (1989)


BindingDB Entry DOI: 10.7270/Q29G5KDJ
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM46041
PNG
(1-(3,4-dihydroxyphenyl)-2-(isopropylamino)ethanone...)
Show SMILES CC(C)NCC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C11H15NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,12-14H,6H2,1-2H3
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n/an/an/a 9.00E+5n/an/an/an/an/a



Merck, Sharp, and Dohme Research Laboratories



Assay Description
The binding of ligands to wild-type beta-AR was measured by competition with 35 pM 125I-CYP.


J Biol Chem 264: 13572-8 (1989)


BindingDB Entry DOI: 10.7270/Q29G5KDJ
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM92678
PNG
(2-(tert-butylamino)-1-phenylethan-1-ol, 4)
Show SMILES CC(C)(C)NCC(O)c1ccccc1
Show InChI InChI=1S/C12H19NO/c1-12(2,3)13-9-11(14)10-7-5-4-6-8-10/h4-8,11,13-14H,9H2,1-3H3
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n/an/an/a 4.10E+3n/an/an/an/an/a



Merck, Sharp, and Dohme Research Laboratories



Assay Description
The binding of ligands to wild-type beta-AR was measured by competition with 35 pM 125I-CYP.


J Biol Chem 264: 13572-8 (1989)


BindingDB Entry DOI: 10.7270/Q29G5KDJ
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM25770
PNG
(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-...)
Show SMILES CC(C)(C)NCC(O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
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n/an/an/a 7.40E+3n/an/an/an/an/a



Merck, Sharp, and Dohme Research Laboratories



Assay Description
The binding of ligands to wild-type beta-AR was measured by competition with 35 pM 125I-CYP.


J Biol Chem 264: 13572-8 (1989)


BindingDB Entry DOI: 10.7270/Q29G5KDJ
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM50295572
PNG
(5-(1-Hydroxy-2-isopropylamino-ethyl)-benzene-1,3-d...)
Show SMILES CC(C)NCC(O)c1cc(O)cc(O)c1
Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3
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n/an/an/a 1.30E+4n/an/an/an/an/a



Merck, Sharp, and Dohme Research Laboratories



Assay Description
The binding of ligands to wild-type beta-AR was measured by competition with 35 pM 125I-CYP.


J Biol Chem 264: 13572-8 (1989)


BindingDB Entry DOI: 10.7270/Q29G5KDJ
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM92679
PNG
(3-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenol, 7)
Show SMILES CC(C)NCC(O)c1cccc(O)c1
Show InChI InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3
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n/an/an/a 3.00E+4n/an/an/an/an/a



Merck, Sharp, and Dohme Research Laboratories



Assay Description
The binding of ligands to wild-type beta-AR was measured by competition with 35 pM 125I-CYP.


J Biol Chem 264: 13572-8 (1989)


BindingDB Entry DOI: 10.7270/Q29G5KDJ
More data for this
Ligand-Target Pair
Beta-adrenergic receptor kinase 1


(Homo sapiens (Human))
BDBM92680
PNG
(4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenol, 8)
Show SMILES CC(C)NCC(O)c1ccc(O)cc1
Show InChI InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-3-5-10(13)6-4-9/h3-6,8,11-14H,7H2,1-2H3
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n/an/an/a 5.20E+3n/an/an/an/an/a



Merck, Sharp, and Dohme Research Laboratories



Assay Description
The binding of ligands to wild-type beta-AR was measured by competition with 35 pM 125I-CYP.


J Biol Chem 264: 13572-8 (1989)


BindingDB Entry DOI: 10.7270/Q29G5KDJ
More data for this
Ligand-Target Pair
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