Details of the Drug

General Information of Drug (ID: DMRCJW0)

Drug Name

3-boronobenzoic acid

Synonyms

3-Carboxyphenylboronic acid; 25487-66-5; 3-Boronobenzoic acid; 3-(dihydroxyboranyl)benzoic acid; 3-Carboxybenzeneboronic Acid; m-Carboxyphenylboronic acid; Benzoic acid, 3-borono-; 3-(dihydroxyborane)benzoic acid; 3-Carboxyphenylboronicacid; 3-(DIHYDROXYBORYL)BENZOIC ACID; 3-phenyl ester boronic acid; 3-carboxy-phenyl-boronic acid; (3-carboxyphenyl)boronic acid; CHEMBL421765; MFCD00036833; 3-Carboxyphenylboronic acid, 97%; zlchem 425; PubChem1773; 3-borono-benzoic acid; ACMC-1CMDG; 3-carboxyphenyboronic acid; AC1MC01N

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

165.94

Topological Polar Surface Area

Not Available

Rotatable Bond Count

2

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C7H7BO4
IUPAC Name: 3-boronobenzoic acid
Canonical SMILES: B(C1=CC(=CC=C1)C(=O)O)(O)O
InChI: InChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKey: DBVFWZMQJQMJCB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2733957
CAS Number: 25487-66-5
TTD ID: D02KJI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DD-carboxypeptidase (Bact vanYB)	TTLP6GN	VANY_ENTFA	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors. J Med Chem. 2009 Oct 8;52(19):6097-106.
2	Binding of cephalothin and cefotaxime to D-ala-D-ala-peptidase reveals a functional basis of a natural mutation in a low-affinity penicillin-binding protein and in extended-spectrum beta-lactamases. Biochemistry. 1995 Jul 25;34(29):9532-40.
3	Has nature already identified all useful antibacterial targets Curr Opin Microbiol. 2008 Oct;11(5):387-92.
4	A 1.2-A snapshot of the final step of bacterial cell wall biosynthesis. Proc Natl Acad Sci U S A. 2001 Feb 13;98(4):1427-31.
5	Extended-spectrum cephalosporinases: structure, detection and epidemiology. Future Microbiol. 2007 Jun;2:297-307.
6	How many modes of action should an antibiotic have Curr Opin Pharmacol. 2008 Oct;8(5):564-73.
7	DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
8	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
9	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.