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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 136.1
BDBM16419
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Wt: 152.1
BDBM16426
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 11 hits in this display   
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
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16426
PNG
(2-(2-hydroxyphenyl)acetic acid | 2-Hydroxyphenylac...)
Show SMILES OC(=O)Cc1ccccc1O
Show InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
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PubMed
3.50E+3 -31.1n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose Reductase (ALR2) Mutant (C298A)


(Homo sapiens (human))
BDBM16426
PNG
(2-(2-hydroxyphenyl)acetic acid | 2-Hydroxyphenylac...)
Show SMILES OC(=O)Cc1ccccc1O
Show InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
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1.81E+4n/an/an/an/an/an/an/an/a



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose Reductase (ALR2) Mutant (C298A/W219Y)


(Homo sapiens (human))
BDBM16426
PNG
(2-(2-hydroxyphenyl)acetic acid | 2-Hydroxyphenylac...)
Show SMILES OC(=O)Cc1ccccc1O
Show InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
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3.20E+4n/an/an/an/an/an/an/an/a



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16419
PNG
(2-phenylacetic acid | Benzeneacetic acid | CHEMBL1...)
Show SMILES OC(=O)Cc1ccccc1
Show InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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Article
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9.60E+4 -22.9n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose Reductase (ALR2) Mutant (C298A)


(Homo sapiens (human))
BDBM16419
PNG
(2-phenylacetic acid | Benzeneacetic acid | CHEMBL1...)
Show SMILES OC(=O)Cc1ccccc1
Show InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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3.03E+5n/an/an/an/an/an/an/an/a



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose Reductase (ALR2) Mutant (C298A/W219Y)


(Homo sapiens (human))
BDBM16419
PNG
(2-phenylacetic acid | Benzeneacetic acid | CHEMBL1...)
Show SMILES OC(=O)Cc1ccccc1
Show InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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3.60E+5n/an/an/an/an/an/an/an/a



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Procollagen-proline,2-oxoglutarate-4-dioxygenase


(Gallus gallus (Chicken))
BDBM16419
PNG
(2-phenylacetic acid | Benzeneacetic acid | CHEMBL1...)
Show SMILES OC(=O)Cc1ccccc1
Show InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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>2.00E+7n/an/an/an/an/an/an/an/a



University of Oulu



Assay Description
Inhibition assay using procollagen-prolin, 2-oxoglutarate 4-dioxygenase.


J Biol Chem 261: 7819-23 (1986)


BindingDB Entry DOI: 10.7270/Q2SJ1J6Z
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16426
PNG
(2-(2-hydroxyphenyl)acetic acid | 2-Hydroxyphenylac...)
Show SMILES OC(=O)Cc1ccccc1O
Show InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16419
PNG
(2-phenylacetic acid | Benzeneacetic acid | CHEMBL1...)
Show SMILES OC(=O)Cc1ccccc1
Show InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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n/an/a 9.60E+4n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Olfactory receptor class A 1 (ORA1)


(Danio rerio (Zebrafish))
BDBM16419
PNG
(2-phenylacetic acid | Benzeneacetic acid | CHEMBL1...)
Show SMILES OC(=O)Cc1ccccc1
Show InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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Article
PubMed
n/an/an/an/a 3.05E+4n/an/a7.4n/a



German Institute of Human Nutrition Potsdam-Rehbruecke



Assay Description
Briefly, HEK 293T cells stably expressing the G protein-chimera Gα16gust44 were seeded onto 96-well plates coated with 10 μg/ml of poly-D-l...


J Biol Chem 289: 19778-88 (2014)


Article DOI: 10.1074/jbc.M114.573162
BindingDB Entry DOI: 10.7270/Q2057DTQ
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM16419
PNG
(2-phenylacetic acid | Benzeneacetic acid | CHEMBL1...)
Show SMILES OC(=O)Cc1ccccc1
Show InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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n/an/an/a>5.00E+7n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against Lck SH2 domain


Bioorg Med Chem Lett 9: 2403-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00403-5
BindingDB Entry DOI: 10.7270/Q2Z89BK7
More data for this
Ligand-Target Pair