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BDBM16419 2-phenylacetic acid::Benzeneacetic acid::CHEMBL1044::Phenylacetate, XIX::Phenylacetic acid::phenylacetate

SMILES: OC(=O)Cc1ccccc1

InChI Key: InChIKey=WLJVXDMOQOGPHL-UHFFFAOYSA-N

Data: 4 KI  1 IC50  1 Kd  1 EC50

PDB links: 8 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 16419   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)
PDB

UniProtKB/SwissProt

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Article
PubMed
9.60E+4 -5.48n/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)

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)
PDB
MMDB

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Article
PubMed
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)

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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Article
PubMed
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)

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.


Citation and Details
More data for this
Ligand-Target Pair
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)
UniProtKB/TrEMBL

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n/an/an/an/a 3.05E+4n/an/an/an/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)

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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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PubMed
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


Citation and Details
More data for this
Ligand-Target Pair
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)
PDB

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Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)