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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'HTH-type transcriptional regulator mgrA (MgrA)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HTH-type transcriptional regulator mgrA (MgrA)


(Staphylococcus aureus)
BDBM11979
PNG
(5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...)
Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O
Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)
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PC sid
UniChem

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Article
PubMed
n/an/a 8.00E+3n/an/an/an/a7.47.7



The University of Chicago



Assay Description
A fluorescence anisotropy (FA)-based biochemical assay that monitors MgrA-DNA binding. To determine the binding affinity of MgrA to the labeled DNA,...


Chem Biol 18: 1032-41 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.014
BindingDB Entry DOI: 10.7270/Q2CN72DF
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator mgrA (MgrA)


(Staphylococcus aureus)
BDBM81553
PNG
(MgrA inhibitor, 2)
Show SMILES Cc1ccc(C)n1[C@@H](CC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C16H17NO4/c1-10-3-4-11(2)17(10)13(8-16(18)19)12-5-6-14-15(7-12)21-9-20-14/h3-7,13H,8-9H2,1-2H3,(H,18,19)/t13-/m0/s1
PDB
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+4n/an/an/an/a7.42.7



The University of Chicago



Assay Description
A fluorescence anisotropy (FA)-based biochemical assay that monitors MgrA-DNA binding. To determine the binding affinity of MgrA to the labeled DNA,...


Chem Biol 18: 1032-41 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.014
BindingDB Entry DOI: 10.7270/Q2CN72DF
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator mgrA (MgrA)


(Staphylococcus aureus)
BDBM81554
PNG
(MgrA inhibitor, 3)
Show SMILES Cc1ccc(C)n1[C@@H](CC(O)=O)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C18H20N2O2/c1-12-7-8-13(2)20(12)15(10-18(21)22)9-14-11-19-17-6-4-3-5-16(14)17/h3-8,11,15,19H,9-10H2,1-2H3,(H,21,22)/t15-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80E+4n/an/an/an/a7.43.6



The University of Chicago



Assay Description
A fluorescence anisotropy (FA)-based biochemical assay that monitors MgrA-DNA binding. To determine the binding affinity of MgrA to the labeled DNA,...


Chem Biol 18: 1032-41 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.014
BindingDB Entry DOI: 10.7270/Q2CN72DF
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator mgrA (MgrA)


(Staphylococcus aureus)
BDBM81555
PNG
(MgrA inhibitor, 4)
Show SMILES Cc1ccc(C)n1[C@@H](CC(O)=O)c1ccsc1
Show InChI InChI=1S/C13H15NO2S/c1-9-3-4-10(2)14(9)12(7-13(15)16)11-5-6-17-8-11/h3-6,8,12H,7H2,1-2H3,(H,15,16)/t12-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.20E+4n/an/an/an/a7.43.5



The University of Chicago



Assay Description
A fluorescence anisotropy (FA)-based biochemical assay that monitors MgrA-DNA binding. To determine the binding affinity of MgrA to the labeled DNA,...


Chem Biol 18: 1032-41 (2011)


Article DOI: 10.1016/j.chembiol.2011.05.014
BindingDB Entry DOI: 10.7270/Q2CN72DF
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator mgrA (MgrA)


(Staphylococcus aureus)
BDBM81555
PNG
(MgrA inhibitor, 4)
Show SMILES Cc1ccc(C)n1[C@@H](CC(O)=O)c1ccsc1
Show InChI InChI=1S/C13H15NO2S/c1-9-3-4-10(2)14(9)12(7-13(15)16)11-5-6-17-8-11/h3-6,8,12H,7H2,1-2H3,(H,15,16)/t12-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.20E+4n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman His6-tagged MgrA expressed in Escherichia coli BL21(DE3) using 5'-6-F-TAAACAACAAGTTGTCCAAA-3' as substrate...


J Med Chem 56: 1389-404 (2013)


Article DOI: 10.1021/jm3014635
BindingDB Entry DOI: 10.7270/Q2BV7J0M
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator mgrA (MgrA)


(Staphylococcus aureus)
BDBM81554
PNG
(MgrA inhibitor, 3)
Show SMILES Cc1ccc(C)n1[C@@H](CC(O)=O)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C18H20N2O2/c1-12-7-8-13(2)20(12)15(10-18(21)22)9-14-11-19-17-6-4-3-5-16(14)17/h3-8,11,15,19H,9-10H2,1-2H3,(H,21,22)/t15-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80E+4n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman His6-tagged MgrA expressed in Escherichia coli BL21(DE3) using 5'-6-F-TAAACAACAAGTTGTCCAAA-3' as substrate...


J Med Chem 56: 1389-404 (2013)


Article DOI: 10.1021/jm3014635
BindingDB Entry DOI: 10.7270/Q2BV7J0M
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator mgrA (MgrA)


(Staphylococcus aureus)
BDBM81553
PNG
(MgrA inhibitor, 2)
Show SMILES Cc1ccc(C)n1[C@@H](CC(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C16H17NO4/c1-10-3-4-11(2)17(10)13(8-16(18)19)12-5-6-14-15(7-12)21-9-20-14/h3-7,13H,8-9H2,1-2H3,(H,18,19)/t13-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman His6-tagged MgrA expressed in Escherichia coli BL21(DE3) using 5'-6-F-TAAACAACAAGTTGTCCAAA-3' as substrate...


J Med Chem 56: 1389-404 (2013)


Article DOI: 10.1021/jm3014635
BindingDB Entry DOI: 10.7270/Q2BV7J0M
More data for this
Ligand-Target Pair
HTH-type transcriptional regulator mgrA (MgrA)


(Staphylococcus aureus)
BDBM11979
PNG
(5-[(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxyben...)
Show SMILES OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O
Show InChI InChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman His6-tagged MgrA expressed in Escherichia coli BL21(DE3) using 5'-6-F-TAAACAACAAGTTGTCCAAA-3' as substrate...


J Med Chem 56: 1389-404 (2013)


Article DOI: 10.1021/jm3014635
BindingDB Entry DOI: 10.7270/Q2BV7J0M
More data for this
Ligand-Target Pair