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BDBM50082127 3-(ammoniomethyl)-2,6-difluorobenzenolate::3-Aminomethyl-2,6-difluoro-phenol::CHEMBL321931

SMILES: [NH3+]Cc1ccc(F)c([O-])c1F

InChI Key: InChIKey=ARLSXSJLCYMMDM-UHFFFAOYSA-N

Data: 3 KI  1 IC50

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 4 hits for monomerid = 50082127   
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
Gamma-amino-N-butyrate transaminase


(Sus scrofa)
BDBM50082127
PNG
(3-(ammoniomethyl)-2,6-difluorobenzenolate | 3-Amin...)
Show SMILES [NH3+]Cc1ccc(F)c([O-])c1F
Show InChI InChI=1S/C7H7F2NO/c8-5-2-1-4(3-10)6(9)7(5)11/h1-2,11H,3,10H2
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.30E+6n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
The compound was tested for the inhibition of Gamma-amino-N-butyrate transaminase from pig brain


J Med Chem 42: 329-32 (1999)


Article DOI: 10.1021/jm980435l
BindingDB Entry DOI: 10.7270/Q25B01M3
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Sus scrofa)
BDBM50082127
PNG
(3-(ammoniomethyl)-2,6-difluorobenzenolate | 3-Amin...)
Show SMILES [NH3+]Cc1ccc(F)c([O-])c1F
Show InChI InChI=1S/C7H7F2NO/c8-5-2-1-4(3-10)6(9)7(5)11/h1-2,11H,3,10H2
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
PubMed
6.30E+6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Competitive inhibition of pig brain GABA aminotransferase by Dixon/Cornish-Bowden plot analysis in presence of GABA


J Med Chem 58: 8315-59 (2015)


BindingDB Entry DOI: 10.7270/Q22J6DPZ
More data for this
Ligand-Target Pair
Gamma-amino-N-butyrate transaminase


(Homo sapiens (Human))
BDBM50082127
PNG
(3-(ammoniomethyl)-2,6-difluorobenzenolate | 3-Amin...)
Show SMILES [NH3+]Cc1ccc(F)c([O-])c1F
Show InChI InChI=1S/C7H7F2NO/c8-5-2-1-4(3-10)6(9)7(5)11/h1-2,11H,3,10H2
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.30E+6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Competitive inhibition of GABA aminotransferase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
GABA-B receptor 1/2


(Rattus norvegicus (Rat))
BDBM50082127
PNG
(3-(ammoniomethyl)-2,6-difluorobenzenolate | 3-Amin...)
Show SMILES [NH3+]Cc1ccc(F)c([O-])c1F
Show InChI InChI=1S/C7H7F2NO/c8-5-2-1-4(3-10)6(9)7(5)11/h1-2,11H,3,10H2
PDB

KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



The University of Sydney

Curated by ChEMBL




Bioorg Med Chem Lett 9: 3093-8 (1999)


BindingDB Entry DOI: 10.7270/Q24J0FMT
More data for this
Ligand-Target Pair