BDBM36181 SODIUM BENZOATE::benzoate::benzoic acid::benzoic acid-d5
SMILES: [O-]C(=O)c1ccccc1
InChI Key: InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-M
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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
D-amino-acid oxidase (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sunovion Pharmaceuticals Inc. Curated by ChEMBL | Assay Description Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analysis in presence of D-serine | J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
D-amino-acid oxidase (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 7.00E+3 | n/a | n/a | 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) by oxygraphic assay | J Med Chem 56: 1894-907 (2013) Article DOI: 10.1021/jm3017865 BindingDB Entry DOI: 10.7270/Q2H70H4P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
D-amino-acid oxidase (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 1.09E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kitasato University Curated by ChEMBL | Assay Description Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot... | J Med Chem 56: 1894-907 (2013) Article DOI: 10.1021/jm3017865 BindingDB Entry DOI: 10.7270/Q2H70H4P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier family 22 member 20 (Mus musculus) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 1.38E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of California Curated by ChEMBL | Assay Description Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr | J Biol Chem 282: 23841-53 (2007) Article DOI: 10.1074/jbc.M703467200 BindingDB Entry DOI: 10.7270/Q2W95B35 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
beta-Carbonic Anhydrase (Candida albicans (Yeast)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 2.44E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Firenze Curated by ChEMBL | Assay Description Inhibition of Candida albicans Nce103 | Bioorg Med Chem 17: 2654-7 (2009) Article DOI: 10.1016/j.bmc.2009.02.058 BindingDB Entry DOI: 10.7270/Q2TD9X8C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic anhydrase 2 (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Firenze Curated by ChEMBL | Assay Description Inhibition of human carbonic anhydrase2 | Bioorg Med Chem 17: 2654-7 (2009) Article DOI: 10.1016/j.bmc.2009.02.058 BindingDB Entry DOI: 10.7270/Q2TD9X8C | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic anhydrase 2 (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Firenze Curated by ChEMBL | Assay Description Binding affinity against human cytosolic Carbonic anhydrase II | Bioorg Med Chem Lett 15: 573-8 (2005) Article DOI: 10.1016/j.bmcl.2004.11.057 BindingDB Entry DOI: 10.7270/Q2TH8M6D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
β-Carbonic anhydrase (CA1) (Flaveria bidentis (Coastal plain yellowtops)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 6.45E+4 | -5.62 | n/a | n/a | n/a | n/a | n/a | 8.3 | 20 |
Istituto di Biostrutture e Bioimmagini-CNR | Assay Description Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C. | J Enzyme Inhib Med Chem 29: 500-4 (2014) Article DOI: 10.3109/14756366.2013.813942 BindingDB Entry DOI: 10.7270/Q2WD3ZGT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic anhydrase 4 (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 7.47E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Firenze Curated by ChEMBL | Assay Description Binding affinity against human cytosolic Carbonic anhydrase IV | Bioorg Med Chem Lett 15: 573-8 (2005) Article DOI: 10.1016/j.bmcl.2004.11.057 BindingDB Entry DOI: 10.7270/Q2TH8M6D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier family 22 member 6 (Mus musculus) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 2.53E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of California Curated by ChEMBL | Assay Description Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr | J Biol Chem 282: 23841-53 (2007) Article DOI: 10.1074/jbc.M703467200 BindingDB Entry DOI: 10.7270/Q2W95B35 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic anhydrase 1 (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 7.30E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ degli Studi di Firenze Curated by ChEMBL | Assay Description Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assay | Bioorg Med Chem Lett 21: 2521-6 (2011) Article DOI: 10.1016/j.bmcl.2011.02.057 BindingDB Entry DOI: 10.7270/Q2X63N76 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic Anhydrase VA (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | 7.01E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Firenze Curated by ChEMBL | Assay Description Binding affinity against human cytosolic Carbonic anhydrase V | Bioorg Med Chem Lett 15: 573-8 (2005) Article DOI: 10.1016/j.bmcl.2004.11.057 BindingDB Entry DOI: 10.7270/Q2TH8M6D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic anhydrase 9 (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | >1.50E+8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Università degli Studi di Firenze Curated by ChEMBL | Assay Description Binding affinity against human cytosolic Carbonic anhydrase IX | Bioorg Med Chem Lett 15: 573-8 (2005) Article DOI: 10.1016/j.bmcl.2004.11.057 BindingDB Entry DOI: 10.7270/Q2TH8M6D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Serine racemase (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article 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 N-terminal His-tagged serine racemase expressed in Escherichia coli BL21(DE3) using L-serine as substrate after 10 mi... | J Med Chem 56: 1894-907 (2013) Article DOI: 10.1021/jm3017865 BindingDB Entry DOI: 10.7270/Q2H70H4P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
D-Aspartate Oxidase (DDO) (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article 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 N-terminal His-tagged DDO expressed in Escherichia coli BL21(DE3) using D-aspartate as substrate by colorimetric assa... | J Med Chem 56: 1894-907 (2013) Article DOI: 10.1021/jm3017865 BindingDB Entry DOI: 10.7270/Q2H70H4P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
D-amino-acid oxidase (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 9.00E+3 | n/a | n/a | n/a | n/a | n/a |
Sunovion Pharmaceuticals Inc. Curated by ChEMBL | Assay Description Binding affinity to human recombinant DAAO at 442 nm spectral modification by spectrophotometric analysis in presence of FAD | J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
D-amino-acid oxidase (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a |
Sunovion Pharmaceuticals Inc. Curated by ChEMBL | Assay Description Binding affinity to human recombinant DAAO by stopped flow spectrophotometric analysis in presence of FAD | J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
D-amino-acid oxidase (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 4.69E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kitasato University Curated by ChEMBL | Assay Description Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by colorimetric assay | J Med Chem 56: 1894-907 (2013) Article DOI: 10.1021/jm3017865 BindingDB Entry DOI: 10.7270/Q2H70H4P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
D-amino-acid oxidase (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 6.57E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Kitasato University Curated by ChEMBL | Assay Description Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-alanine as substrate by colorimetric assay | J Med Chem 56: 1894-907 (2013) Article DOI: 10.1021/jm3017865 BindingDB Entry DOI: 10.7270/Q2H70H4P | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
D-amino-acid oxidase (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a |
Sunovion Pharmaceuticals Inc. Curated by ChEMBL | Assay Description Binding affinity to human recombinant DAAO at 492 nm spectral modification by spectrophotometric analysis in presence of FAD | J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Metabotropic glutamate receptor 5 (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a |
Janssen Research and Development Curated by ChEMBL | Assay Description Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assay | J Med Chem 56: 7243-59 (2013) Article DOI: 10.1021/jm400650w BindingDB Entry DOI: 10.7270/Q2F19152 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
D-amino-acid oxidase (Homo sapiens (Human)) | BDBM36181 (SODIUM BENZOATE | benzoate | benzoic acid | benzoi...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 2.09E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Sunovion Pharmaceuticals Inc. Curated by ChEMBL | Assay Description Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme assay in presence of D-serine | J Med Chem 56: 3710-24 (2013) Article DOI: 10.1021/jm4002583 BindingDB Entry DOI: 10.7270/Q2X92CPC | |||||||||||
More data for this Ligand-Target Pair |
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 |
---|---|---|---|---|---|---|---|---|---|---|
BDBM36127 | BDBM36181 | CHEBI PC cid PC sid | CHEBI KEGG PC cid PC sid | -2.51 | -0.669 | -1.83 | 1.84 | 6.90 | 25 | |
Japan Science and Technology Agency | J Am Chem Soc 124: 12361-71 (2002) | |||||||||
BDBM36127 | BDBM36181 | CHEBI PC cid PC sid | CHEBI KEGG PC cid PC sid | -2.58 | -0.762 | -1.83 | 1.89 | 6.90 | 25 | |
Japan Science and Technology Agency | J Am Chem Soc 124: 12361-71 (2002) | |||||||||
BDBM36127 | BDBM36181 | CHEBI PC cid PC sid | CHEBI KEGG PC cid PC sid | -2.46 | -0.577 | -1.89 | 1.81 | 6.90 | 25 | |
Japan Science and Technology Agency | J Am Chem Soc 124: 12361-71 (2002) | |||||||||
BDBM36127 | BDBM36181 | CHEBI PC cid PC sid | CHEBI KEGG PC cid PC sid | -2.55 | -0.741 | -1.82 | 1.87 | 6.90 | 25 | |
Japan Science and Technology Agency | J Am Chem Soc 124: 12361-71 (2002) | |||||||||
BDBM11 | BDBM36181 | CHEBI KEGG MMDB PC cid PC sid PDB | CHEBI KEGG PC cid PC sid | -1.64 | 0.869 | -2.51 | 1.20 | 6.90 | 25 | |
NIST | J Phys Chem B 101: 87-100 (1997) |