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: 10 PDB IDs match this monomer. 168 PDB IDs contain this monomer as substructures. 168 PDB IDs contain inhibitors having a similarity of 90% to 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)	Ligand	Target/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	pH	Temp °C
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16419 (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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	9.60E+4	-5.48	n/a	n/a	n/a	n/a	n/a	7.0	25
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 Structure (crystal)
Aldose Reductase (ALR2) Mutant (C298A) (Homo sapiens (Human))	BDBM16419 (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 B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.03E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Aldose Reductase (ALR2) Mutant (C298A/W219Y) (Homo sapiens (Human))	BDBM16419 (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 B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	3.60E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)
Procollagen-proline,2-oxoglutarate-4-dioxygenase (Gallus gallus (Chicken))	BDBM16419 (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 B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	>2.00E+7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Olfactory receptor class A 1 (ORA1) (Danio rerio (Zebrafish))	BDBM16419 (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/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	3.05E+4	n/a	n/a	7.4	n/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
Tyrosine-protein kinase Lck (Homo sapiens (Human))	BDBM16419 (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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	n/a	>5.00E+7	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Binding affinity against Lck SH2 domain				Bioorg Med Chem Lett 9: 2403-6 (1999) BindingDB Entry DOI: 10.7270/Q2Z89BK7
					More data for this Ligand-Target Pair
Aldose reductase (AR) (Homo sapiens (Human))	BDBM16419 (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 UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	9.60E+4	n/a	n/a	n/a	n/a	n/a	n/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 Structure (crystal)