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BDBM50067906 (3-aminophenyl)boronic acid, 1::3-aminophenyl boronic acid::3-aminophenylboronic acid::Aza-boronic acid derivative::Boronic acid derivative::CHEMBL20852::M-AMINOPHENYLBORONIC ACID

SMILES: Nc1cccc(c1)B(O)O

InChI Key: InChIKey=JMZFEHDNIAQMNB-UHFFFAOYSA-N

Data: 8 KI

PDB links: 3 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 8 hits for monomerid = 50067906   
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
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067906
PNG
((3-aminophenyl)boronic acid, 1 | 3-aminophenyl bor...)
Show SMILES Nc1cccc(c1)B(O)O
Show InChI InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PubMed
7.30E+3n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Inhibition assay against beta lactamase enzymes.


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


(Escherichia coli)
BDBM50067906
PNG
((3-aminophenyl)boronic acid, 1 | 3-aminophenyl bor...)
Show SMILES Nc1cccc(c1)B(O)O
Show InChI InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PubMed
7.30E+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)
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067906
PNG
((3-aminophenyl)boronic acid, 1 | 3-aminophenyl bor...)
Show SMILES Nc1cccc(c1)B(O)O
Show InChI InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
PDB
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KEGG

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7.30E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase


Bioorg Med Chem Lett 14: 3979-83 (2004)

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


(Bacillus lentus)
BDBM50067906
PNG
((3-aminophenyl)boronic acid, 1 | 3-aminophenyl bor...)
Show SMILES Nc1cccc(c1)B(O)O
Show InChI InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
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7.30E+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
Subtilisin


(Bacillus licheniformis)
BDBM50067906
PNG
((3-aminophenyl)boronic acid, 1 | 3-aminophenyl bor...)
Show SMILES Nc1cccc(c1)B(O)O
Show InChI InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
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7.50E+4n/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)
BDBM50067906
PNG
((3-aminophenyl)boronic acid, 1 | 3-aminophenyl bor...)
Show SMILES Nc1cccc(c1)B(O)O
Show InChI InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
PDB
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1.50E+5n/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)
BDBM50067906
PNG
((3-aminophenyl)boronic acid, 1 | 3-aminophenyl bor...)
Show SMILES Nc1cccc(c1)B(O)O
Show InChI InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
PDB
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2.04E+5n/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)
BDBM50067906
PNG
((3-aminophenyl)boronic acid, 1 | 3-aminophenyl bor...)
Show SMILES Nc1cccc(c1)B(O)O
Show InChI InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
PDB

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CHEMBL
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Article
3.70E+6n/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