BindingDB PrimarySearch

BDBM197302 Benzoic acid::SAMPL4, O1

SMILES: OC(=O)c1ccccc1

InChI Key: InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N

Data: 14 IC50 1 Kd 1 ITC

PDB links: 184 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 197302
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Alpha-glucosidase MAL12 (Saccharomyces cerevisiae)	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	7.0	25
Kinki University					Assay Description α-glucosidase (25 μL, 0.2 U/mL), 25 μL of various concentrations of samples, and 175 μL of 50 mM sodium phosphate buffer (pH 7.0)...				J Enzyme Inhib Med Chem 28: 1162-70 (2013) Article DOI: 10.3109/14756366.2012.719503 BindingDB Entry DOI: 10.7270/Q22F7MCR
Kinki University					More data for this Ligand-Target Pair
Tyrosinase (Agaricus bisporus (Common mushroom))	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.25E+5	n/a	n/a	n/a	n/a	n/a	n/a
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as substrate measured every 60 s for 25 times				Bioorg Med Chem 24: 4509-4515 (2016) Article DOI: 10.1016/j.bmc.2016.07.060
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
D-Aspartate Oxidase (DDO) (Homo sapiens (Human))	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	PubMed	n/a	n/a	>1.00E+7	n/a	n/a	n/a	n/a	n/a	n/a
Kitasato University Curated by ChEMBL					Assay Description Inhibition of human recombinant DDO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by ...				J Med Chem 58: 7328-40 (2015) BindingDB Entry DOI: 10.7270/Q2WM1G6R
Kitasato University Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-lactamase (Klebsiella pneumoniae)	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
UiT The Arctic University of Norway Curated by ChEMBL					Assay Description Inhibition of native signal containing Klebsiella pneumoniae OXA-48 using nitrocefin substrate pre-incubated for 5 mins before substrate addition				J Med Chem 59: 5542-54 (2016) Article DOI: 10.1021/acs.jmedchem.6b00660 BindingDB Entry DOI: 10.7270/Q2NP26CK
UiT The Arctic University of Norway Curated by ChEMBL					More data for this Ligand-Target Pair
Beta-lactamase (Klebsiella pneumoniae)	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a
UiT The Arctic University of Norway Curated by ChEMBL					Assay Description Binding affinity to native signal deficient and TEV cleavage site containing His-tagged Klebsiella pneumoniae OXA-48 expressed in Escherichia coli as...				J Med Chem 59: 5542-54 (2016) Article DOI: 10.1021/acs.jmedchem.6b00660 BindingDB Entry DOI: 10.7270/Q2NP26CK
UiT The Arctic University of Norway Curated by ChEMBL					More data for this Ligand-Target Pair
Catalase (Bos taurus)	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Bos taurus (bovine) CAT in liver				J Agric Food Chem 59: 4860-7 (2011) Article DOI: 10.1021/jf200485k BindingDB Entry DOI: 10.7270/Q2QF8WR8
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosinase (Agaricus bisporus (Common mushroom))	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.70E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Agaricus bisporus (mushroom) tyrosinase				J Agric Food Chem 59: 4860-7 (2011) Article DOI: 10.1021/jf200485k BindingDB Entry DOI: 10.7270/Q2QF8WR8
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Aldehyde oxidase (Oryctolagus cuniculus)	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol				J Agric Food Chem 59: 4860-7 (2011) Article DOI: 10.1021/jf200485k BindingDB Entry DOI: 10.7270/Q2QF8WR8
University of California Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosinase (Agaricus bisporus (Common mushroom))	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Kinki University Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microp...				Bioorg Med Chem Lett 23: 6580-4 (2013) Article DOI: 10.1016/j.bmcl.2013.10.066 BindingDB Entry DOI: 10.7270/Q2QZ2DW5
Kinki University Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosinase (Agaricus bisporus (Common mushroom))	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	7.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins followed by substrate addition measured for 2 mins by spectrophot...				Bioorg Med Chem 24: 4509-4515 (2016) Article DOI: 10.1016/j.bmc.2016.07.060
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosinase (Agaricus bisporus (Common mushroom))	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.25E+5	n/a	n/a	n/a	n/a	n/a	n/a
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as substrate measured every 60 s for 25 times				Bioorg Med Chem 24: 4509-4515 (2016) Article DOI: 10.1016/j.bmc.2016.07.060
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosinase (Agaricus bisporus (Common mushroom))	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	8.22E+5	n/a	n/a	n/a	n/a	n/a	n/a
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate measured every 30 s for 25 times				Bioorg Med Chem 24: 4509-4515 (2016) Article DOI: 10.1016/j.bmc.2016.07.060
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosinase (Agaricus bisporus (Common mushroom))	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	7.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 5 mins followed by substrate addition measured for 2 mins by spectrophot...				Bioorg Med Chem 24: 4509-4515 (2016) Article DOI: 10.1016/j.bmc.2016.07.060
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
Tyrosinase (Agaricus bisporus (Common mushroom))	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	8.22E+5	n/a	n/a	n/a	n/a	n/a	n/a
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					Assay Description Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate measured every 30 s for 25 times				Bioorg Med Chem 24: 4509-4515 (2016) Article DOI: 10.1016/j.bmc.2016.07.060
Hinoki Shinyaku Co., Ltd Curated by ChEMBL					More data for this Ligand-Target Pair
D-amino-acid oxidase (Homo sapiens (Human))	BDBM197302 (Benzoic acid \| SAMPL4, O1) Show SMILES OC(=O)c1ccccc1 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem	DrugBank PDB PubMed	n/a	n/a	1.34E+5	n/a	n/a	n/a	n/a	n/a	n/a
Kitasato University Curated by ChEMBL					Assay Description Inhibition of human recombinant DAO expressed in Escherichia coli BL21(DE3) using D-Asp and D-Ala assessed as 2-oxo acid production after 10 mins by ...				J Med Chem 58: 7328-40 (2015) BindingDB Entry DOI: 10.7270/Q2WM1G6R
Kitasato University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 197302
Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
BDBM197287	BDBM197302	PC cid PC sid	DrugBank KEGG PC cid PC sid PDB		-3.73	n/a	n/a	2.73	9.20	24.9
University of California San Diego	BDBM197302	PC cid PC sid	DrugBank KEGG PC cid PC sid PDB		J Comput Aided Mol Des 28: 305-17 (2014)