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BDBM50067887 3-NITROPHENYLBORONIC ACID::3-Nitro-phenyl-1-dihydroxyborane::3-Nitrophenyl boronic acid::Boronic acid derivative::CHEMBL20945::m-nitophenyl boronic acid

SMILES: O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O

InChI Key: InChIKey=ZNRGSYUVFVNSAW-UHFFFAOYSA-N

Data: 7 KI  3 IC50

PDB links: 2 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 10 hits for monomerid = 50067887   
Target
(Institution)
LigandTarget
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
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067887
PNG
(3-NITROPHENYLBORONIC ACID | 3-Nitro-phenyl-1-dihyd...)
Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
PDB
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PubMed
1.70E+3n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards AmpC beta-lactamase binding site from Escherichia coli


J Med Chem 45: 3222-34 (2002)

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


(Escherichia coli)
BDBM50067887
PNG
(3-NITROPHENYLBORONIC ACID | 3-Nitro-phenyl-1-dihyd...)
Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
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1.70E+3n/an/an/an/an/an/an/an/a



Northwestern University Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against E. coli AmpC beta-lactamase.


J Med Chem 41: 4577-86 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Subtilisin


(Bacillus licheniformis)
BDBM50067887
PNG
(3-NITROPHENYLBORONIC ACID | 3-Nitro-phenyl-1-dihyd...)
Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
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8.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Subtilisin Carlsberg enzyme from B. lentus


Bioorg Med Chem Lett 6: 2501-2506 (1996)

More data for this
Ligand-Target Pair
Subtilisin


(Bacillus lentus)
BDBM50067887
PNG
(3-NITROPHENYLBORONIC ACID | 3-Nitro-phenyl-1-dihyd...)
Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
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1.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Subtilisin BL M222S-mutated enzyme from B. lentus


Bioorg Med Chem Lett 6: 2501-2506 (1996)

More data for this
Ligand-Target Pair
Subtilisin


(Bacillus lentus)
BDBM50067887
PNG
(3-NITROPHENYLBORONIC ACID | 3-Nitro-phenyl-1-dihyd...)
Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
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2.70E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Subtilisin BL wild type enzyme from B. lentus


Bioorg Med Chem Lett 6: 2501-2506 (1996)

More data for this
Ligand-Target Pair
Subtilisin


(Bacillus lentus)
BDBM50067887
PNG
(3-NITROPHENYLBORONIC ACID | 3-Nitro-phenyl-1-dihyd...)
Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
PDB
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3.80E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition of Subtilisin BL M222C-mutated enzyme from B. lentus


Bioorg Med Chem Lett 6: 2501-2506 (1996)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50067887
PNG
(3-NITROPHENYLBORONIC ACID | 3-Nitro-phenyl-1-dihyd...)
Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
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1.21E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli


Bioorg Med Chem Lett 4: 1229-1234 (1994)

More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens)
BDBM50067887
PNG
(3-NITROPHENYLBORONIC ACID | 3-Nitro-phenyl-1-dihyd...)
Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
PDB
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n/an/a>2.00E+5n/an/an/an/an/an/a



Northwestern University Medical School

Curated by ChEMBL


Assay Description
Compound was tested for its specificity against beta-trypsin


J Med Chem 41: 4577-86 (1998)

More data for this
Ligand-Target Pair
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50067887
PNG
(3-NITROPHENYLBORONIC ACID | 3-Nitro-phenyl-1-dihyd...)
Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
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n/an/a>2.00E+5n/an/an/an/an/an/a



Northwestern University Medical School

Curated by ChEMBL


Assay Description
Compound was tested for its specificity against alpha-chymotrypsin


J Med Chem 41: 4577-86 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067887
PNG
(3-NITROPHENYLBORONIC ACID | 3-Nitro-phenyl-1-dihyd...)
Show SMILES O[B-](=[OH+])c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
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n/an/a 5.00E+3n/an/an/an/an/an/a



Northwestern University Medical School

Curated by ChEMBL


Assay Description
Compound was tested for its specificity against AmpC beta-lactamase


J Med Chem 41: 4577-86 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)