BDBM36181 SODIUM BENZOATE::benzoate::benzoic acid::benzoic acid-d5

SMILES [O-]C(=O)c1ccccc1

InChI Key InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-M

Data  13 KI  5 IC50  3 Kd  1 EC50  5 ITC

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 36181   

TargetD-amino-acid oxidase(Homo sapiens (Human))
Sunovion Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  2.00E+3nMAssay Description:Competitive inhibition of human recombinant DAAO by Michaelis-Menten plot analysis in presence of D-serineMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetD-amino-acid oxidase(Homo sapiens (Human))
Sunovion Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  7.00E+3nMAssay Description:Inhibition of human recombinant DAO expressed in Escherichia coli BL21(DE3) by oxygraphic assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetD-amino-acid oxidase(Homo sapiens (Human))
Sunovion Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  1.09E+4nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier family 22 member 20(Mus musculus)
University Of California

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  1.38E+4nMAssay Description:Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hrMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase(Candida albicans (Yeast))
Università

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  2.44E+4nMAssay Description:Inhibition of Candida albicans Nce103More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Università

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  3.00E+4nMAssay Description:Inhibition of human carbonic anhydrase2More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase 2(Homo sapiens (Human))
Università

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  3.00E+4nMAssay Description:Binding affinity against human cytosolic Carbonic anhydrase IIMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase [110-330](Flaveria bidentis (Coastal plain yellowtops))
Istituto Di Biostrutture E Bioimmagini-Cnr

LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  6.45E+4nM ΔG°:  -5.62kcal/molepH: 8.3 T: 2°CAssay Description:Inhibition constants of carboxylate inhibitors against F. bidentis CA I were determined by a stopped flow CO2 hydration assay at 20 °C.More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase 4(Homo sapiens (Human))
Università

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  7.47E+4nMAssay Description:Binding affinity against human cytosolic Carbonic anhydrase IVMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSolute carrier family 22 member 6(Mus musculus)
University Of California

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  2.53E+5nMAssay Description:Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hrMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase 1(Homo sapiens (Human))
Universit£

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  7.30E+5nMAssay Description:Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase 5A, mitochondrial(Homo sapiens (Human))
Università

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi:  7.01E+6nMAssay Description:Binding affinity against human cytosolic Carbonic anhydrase VMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCarbonic anhydrase 9(Homo sapiens (Human))
Università

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKi: >1.50E+8nMAssay Description:Binding affinity against human cytosolic Carbonic anhydrase IXMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSerine racemase(Homo sapiens (Human))
Kitasato University

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataIC50: >1.00E+7nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetD-aspartate oxidase(Homo sapiens (Human))
Kitasato University

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataIC50: >1.00E+7nMAssay Description:Inhibition of human recombinant N-terminal His-tagged DDO expressed in Escherichia coli BL21(DE3) using D-aspartate as substrate by colorimetric assa...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetD-amino-acid oxidase(Homo sapiens (Human))
Sunovion Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKd:  9.00E+3nMAssay Description:Binding affinity to human recombinant DAAO at 442 nm spectral modification by spectrophotometric analysis in presence of FADMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetD-amino-acid oxidase(Homo sapiens (Human))
Sunovion Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKd:  2.30E+3nMAssay Description:Binding affinity to human recombinant DAAO by stopped flow spectrophotometric analysis in presence of FADMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetD-amino-acid oxidase(Homo sapiens (Human))
Sunovion Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataIC50:  4.69E+4nMAssay Description:Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by colorimetric assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetD-amino-acid oxidase(Homo sapiens (Human))
Sunovion Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataIC50:  6.57E+4nMAssay Description:Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-alanine as substrate by colorimetric assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetD-amino-acid oxidase(Homo sapiens (Human))
Sunovion Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataKd:  2.20E+3nMAssay Description:Binding affinity to human recombinant DAAO at 492 nm spectral modification by spectrophotometric analysis in presence of FADMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetMetabotropic glutamate receptor 5(Homo sapiens (Human))
Janssen Pharmaceutica

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataEC50: >1.00E+4nMAssay Description:Positive allosteric modulation of human mGluR5a transfected in HEK293 cells by calcium mobilization assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetD-amino-acid oxidase(Homo sapiens (Human))
Sunovion Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
Affinity DataIC50:  2.09E+3nMAssay Description:Competitive inhibition of human recombinant DAAO after 1 hr by coupled enzyme assay in presence of D-serineMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 5 hits for monomerid = 36181   

HostPNGBDBM36127(6-Amino-6-deoxy-beta-cyclodextrin (am-beta-CD) | 6...)
Japan Science And Technology Agency

GuestPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
ITC DataΔG°: -2.51kcal/mole −TΔS°: -0.669kcal/mole ΔH°: -1.83kcal/mole logk: 69
pH: 6.9 T: 25.00°C 
HostPNGBDBM36127(6-Amino-6-deoxy-beta-cyclodextrin (am-beta-CD) | 6...)
Japan Science And Technology Agency

GuestPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
ITC DataΔG°: -2.58kcal/mole −TΔS°: -0.762kcal/mole ΔH°: -1.83kcal/mole logk: 78
pH: 6.9 T: 25.00°C 
HostPNGBDBM36127(6-Amino-6-deoxy-beta-cyclodextrin (am-beta-CD) | 6...)
Japan Science And Technology Agency

GuestPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
ITC DataΔG°: -2.46kcal/mole −TΔS°: -0.577kcal/mole ΔH°: -1.89kcal/mole logk: 64
pH: 6.9 T: 25.00°C 
HostPNGBDBM36127(6-Amino-6-deoxy-beta-cyclodextrin (am-beta-CD) | 6...)
Japan Science And Technology Agency

GuestPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
ITC DataΔG°: -2.55kcal/mole −TΔS°: -0.741kcal/mole ΔH°: -1.82kcal/mole logk: 74
pH: 6.9 T: 25.00°C 
HostPNGBDBM11(beta-cyclodextrin | betadex)
Nist

GuestPNGBDBM36181(SODIUM BENZOATE | benzoate | benzoic acid | benzoi...)
ITC DataΔG°: -1.64kcal/mole −TΔS°: 0.869kcal/mole ΔH°: -2.51kcal/mole logk: 15.9
pH: 6.9 T: 25.00°C 
In DepthDetails Article