BindingDB logo
myBDB logout

BDBM197302 Benzoic acid::SAMPL4, O1

SMILES: OC(=O)c1ccccc1

InChI Key: InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N

Data: 4 IC50  1 Kd  1 ITC

PDB links: 121 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 5 hits for monomerid = 197302   
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
Alpha-glucosidase MAL12


(Saccharomyces cerevisiae)
BDBM197302
PNG
(Benzoic acid | SAMPL4, O1)
Show SMILES OC(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>3.00E+5n/an/an/an/an/an/a



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)

More data for this
Ligand-Target Pair
D-Amino Acid Oxidase (DAAO)


(Homo sapiens (human))
BDBM197302
PNG
(Benzoic acid | SAMPL4, O1)
Show SMILES OC(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
DrugBank
PDB
PubMed
n/an/a 1.34E+5n/an/an/an/an/an/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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase


(Klebsiella pneumoniae)
BDBM197302
PNG
(Benzoic acid | SAMPL4, O1)
Show SMILES OC(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
PDB

GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
PubMed
n/an/an/a>1.00E+6n/an/an/an/an/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...


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Klebsiella pneumoniae)
BDBM197302
PNG
(Benzoic acid | SAMPL4, O1)
Show SMILES OC(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
PDB

GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
PubMed
n/an/a>2.00E+6n/an/an/an/an/an/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


Citation and Details
More data for this
Ligand-Target Pair
D-Aspartate Oxidase (DDO)


(Homo sapiens (human))
BDBM197302
PNG
(Benzoic acid | SAMPL4, O1)
Show SMILES OC(=O)c1ccccc1
Show InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem
PubMed
n/an/a>1.00E+7n/an/an/an/an/an/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 ...


Citation and Details
More data for this
Ligand-Target Pair

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 KpHTemp
°C
BDBM197287
JPEG
BDBM197302
JPEG
PC cid
PC sid
DrugBank
KEGG
PC cid
PC sid
PDB
-3.73n/an/a2.739.2024.9



TBA





J Comput Aided Mol Des 28: 305-17 (2014)