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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'PNAG de-N-acetylase (PgaB)' AND taxid = 83333   
Target
(Institution)
LigandTarget
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
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM150805
PNG
(Sodium N-methylphosphate-1-O-methyl-4-O-benzyl-bet...)
Show SMILES CO[C@@H]1OC(CO)[C@@H](OCc2ccccc2)C(O)[C@@H]1NP(C)([O-])=O
Show InChI InChI=1/C15H24NO7P.Na/c1-21-15-12(16-24(2,19)20)13(18)14(11(8-17)23-15)22-9-10-6-4-3-5-7-10;/h3-7,11-15,17-18H,8-9H2,1-2H3,(H2,16,19,20);/q;+1/p-1/t11?,12-,13?,14+,15+;/s2
PDB

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UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
>1.00E+6n/an/an/an/an/an/an/an/a



University of Toronto



Assay Description
Reactions were carried out in solutions (50 無) containing PgaB (10 然) in HEPES (100 mM, pH 7.5), and varying concentrations of ACC (0.05-10 mM) at ...


Citation and Details
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM150807
PNG
(Sodium N-methylphosphate-1,4-di-O-benzyl-beta-D-gl...)
Show SMILES CP([O-])(=O)N[C@H]1C(O)[C@H](OCc2ccccc2)C(CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1/C21H28NO7P.Na/c1-30(25,26)22-18-19(24)20(27-13-15-8-4-2-5-9-15)17(12-23)29-21(18)28-14-16-10-6-3-7-11-16;/h2-11,17-21,23-24H,12-14H2,1H3,(H2,22,25,26);/q;+1/p-1/t17?,18-,19?,20+,21+;/s2
PDB

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UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
>1.00E+6n/an/an/an/an/an/an/an/a



University of Toronto



Assay Description
Reactions were carried out in solutions (50 無) containing PgaB (10 然) in HEPES (100 mM, pH 7.5), and varying concentrations of ACC (0.05-10 mM) at ...


Citation and Details
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM150810
PNG
(Sodium N-methylphosphate-1,6-di-O-benzyl-beta-D-gl...)
Show SMILES CP([O-])(=O)N[C@H]1C(O)[C@H](O)C(COCc2ccccc2)O[C@H]1OCc1ccccc1
Show InChI InChI=1/C21H28NO7P.Na/c1-30(25,26)22-18-20(24)19(23)17(14-27-12-15-8-4-2-5-9-15)29-21(18)28-13-16-10-6-3-7-11-16;/h2-11,17-21,23-24H,12-14H2,1H3,(H2,22,25,26);/q;+1/p-1/t17?,18-,19+,20?,21+;/s2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
>1.00E+6n/an/an/an/an/an/an/an/a



University of Toronto



Assay Description
Reactions were carried out in solutions (50 無) containing PgaB (10 然) in HEPES (100 mM, pH 7.5), and varying concentrations of ACC (0.05-10 mM) at ...


Citation and Details
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM150809
PNG
(Sodium N-methylphosphate-1,3-di-O-methyl-6-O-benzy...)
Show SMILES CO[C@@H]1OC(COCc2ccccc2)[C@@H](O)C(OC)[C@@H]1NP(C)([O-])=O
Show InChI InChI=1/C16H26NO7P.Na/c1-21-15-13(17-25(3,19)20)16(22-2)24-12(14(15)18)10-23-9-11-7-5-4-6-8-11;/h4-8,12-16,18H,9-10H2,1-3H3,(H2,17,19,20);/q;+1/p-1/t12?,13-,14+,15?,16+;/s2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
>1.00E+6n/an/an/an/an/an/an/an/a



University of Toronto



Assay Description
Reactions were carried out in solutions (50 無) containing PgaB (10 然) in HEPES (100 mM, pH 7.5), and varying concentrations of ACC (0.05-10 mM) at ...


Citation and Details
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM150808
PNG
(Sodium N-methylphosphate-1-O-methyl-6-O-benzyl-bet...)
Show SMILES CO[C@@H]1OC(COCc2ccccc2)[C@@H](O)C(O)[C@@H]1NP(C)([O-])=O
Show InChI InChI=1/C15H24NO7P.Na/c1-21-15-12(16-24(2,19)20)14(18)13(17)11(23-15)9-22-8-10-6-4-3-5-7-10;/h3-7,11-15,17-18H,8-9H2,1-2H3,(H2,16,19,20);/q;+1/p-1/t11?,12-,13+,14?,15+;/s2
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
>1.00E+6n/an/an/an/an/an/an/an/a



University of Toronto



Assay Description
Reactions were carried out in solutions (50 無) containing PgaB (10 然) in HEPES (100 mM, pH 7.5), and varying concentrations of ACC (0.05-10 mM) at ...


Citation and Details
More data for this
Ligand-Target Pair