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Compile Data Set for Download or QSAR

Found 20 hits   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
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=1S/C15H24NO7P/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)/p-1/t11?,12-,13?,14+,15+/m0/s1
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>1.00E+6n/an/an/an/an/an/a7.5n/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 ...


Chembiochem 16: 1350-6 (2015)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q21N7ZTG
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=1S/C21H28NO7P/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)/p-1/t17?,18-,19?,20+,21+/m0/s1
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>1.00E+6n/an/an/an/an/an/a7.5n/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 ...


Chembiochem 16: 1350-6 (2015)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q21N7ZTG
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=1S/C15H24NO7P/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)/p-1/t11?,12-,13+,14?,15+/m0/s1
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>1.00E+6n/an/an/an/an/an/a7.5n/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 ...


Chembiochem 16: 1350-6 (2015)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q21N7ZTG
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=1S/C16H26NO7P/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)/p-1/t12?,13-,14+,15?,16+/m0/s1
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>1.00E+6n/an/an/an/an/an/a7.5n/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 ...


Chembiochem 16: 1350-6 (2015)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q21N7ZTG
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=1S/C21H28NO7P/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)/p-1/t17?,18-,19+,20?,21+/m0/s1
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>1.00E+6n/an/an/an/an/an/a7.5n/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 ...


Chembiochem 16: 1350-6 (2015)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q21N7ZTG
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466399
PNG
(CHEMBL4293388)
Show SMILES CC(=S)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C15H21NO4S2/c1-9(21)16-12-14(22)13(18)11(7-17)20-15(12)19-8-10-5-3-2-4-6-10/h2-6,11-15,17-18,22H,7-8H2,1H3,(H,16,21)/t11-,12-,13-,14-,15-/m1/s1
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n/an/a 1.40E+5n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466399
PNG
(CHEMBL4293388)
Show SMILES CC(=S)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C15H21NO4S2/c1-9(21)16-12-14(22)13(18)11(7-17)20-15(12)19-8-10-5-3-2-4-6-10/h2-6,11-15,17-18,22H,7-8H2,1H3,(H,16,21)/t11-,12-,13-,14-,15-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466402
PNG
(CHEMBL4291068)
Show SMILES CS(=O)(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C14H21NO6S2/c1-23(18,19)15-11-13(22)12(17)10(7-16)21-14(11)20-8-9-5-3-2-4-6-9/h2-6,10-17,22H,7-8H2,1H3/t10-,11-,12-,13-,14-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466402
PNG
(CHEMBL4291068)
Show SMILES CS(=O)(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C14H21NO6S2/c1-23(18,19)15-11-13(22)12(17)10(7-16)21-14(11)20-8-9-5-3-2-4-6-9/h2-6,10-17,22H,7-8H2,1H3/t10-,11-,12-,13-,14-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466410
PNG
(CHEMBL4294745)
Show SMILES CC(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C15H21NO5S/c1-9(18)16-12-14(22)13(19)11(7-17)21-15(12)20-8-10-5-3-2-4-6-10/h2-6,11-15,17,19,22H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1
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n/an/a 1.10E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466406
PNG
(CHEMBL4283218)
Show SMILES CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1N=[N+]=[N-]
Show InChI InChI=1S/C15H20N4O5/c1-9(21)17-13-12(18-19-16)14(22)11(7-20)24-15(13)23-8-10-5-3-2-4-6-10/h2-6,11-15,20,22H,7-8H2,1H3,(H,17,21)/t11-,12-,13-,14-,15-/m1/s1
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n/an/a>5.00E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466401
PNG
(CHEMBL4284398)
Show SMILES NS(=O)(=O)C[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C21H27NO7S/c22-30(25,26)14-17-19(24)20(27-12-15-7-3-1-4-8-15)18(11-23)29-21(17)28-13-16-9-5-2-6-10-16/h1-10,17-21,23-24H,11-14H2,(H2,22,25,26)/t17-,18-,19-,20-,21-/m1/s1
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n/an/a>5.00E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466405
PNG
(CHEMBL4289694)
Show SMILES COP(O)(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](COCc2ccccc2)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C22H29O8P/c1-27-31(25,26)15-18-20(23)21(24)19(14-28-12-16-8-4-2-5-9-16)30-22(18)29-13-17-10-6-3-7-11-17/h2-11,18-24H,12-15H2,1H3,(H,25,26)/t18-,19-,20-,21-,22-/m1/s1
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n/an/a>5.00E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466398
PNG
(CHEMBL4279006)
Show SMILES COP(O)(=O)C[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C22H29O8P/c1-27-31(25,26)15-18-20(24)21(28-13-16-8-4-2-5-9-16)19(12-23)30-22(18)29-14-17-10-6-3-7-11-17/h2-11,18-24H,12-15H2,1H3,(H,25,26)/t18-,19-,20-,21-,22-/m1/s1
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n/an/a>5.00E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466410
PNG
(CHEMBL4294745)
Show SMILES CC(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C15H21NO5S/c1-9(18)16-12-14(22)13(19)11(7-17)21-15(12)20-8-10-5-3-2-4-6-10/h2-6,11-15,17,19,22H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1
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n/an/a>8.00E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using compoun...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466408
PNG
(CHEMBL4295049)
Show SMILES NS(=O)(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C14H21NO7S/c15-23(19,20)8-10-12(17)13(18)11(6-16)22-14(10)21-7-9-4-2-1-3-5-9/h1-5,10-14,16-18H,6-8H2,(H2,15,19,20)/t10-,11-,12-,13-,14-/m1/s1
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n/an/a>1.00E+7n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466407
PNG
(CHEMBL4290008)
Show SMILES CC(=S)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C15H21NO5S/c1-9(22)16-12-14(19)13(18)11(7-17)21-15(12)20-8-10-5-3-2-4-6-10/h2-6,11-15,17-19H,7-8H2,1H3,(H,16,22)/t11-,12-,13-,14-,15-/m1/s1
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n/an/a>1.00E+7n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466404
PNG
(CHEMBL4282480)
Show SMILES COP(O)(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C15H23O8P/c1-21-24(19,20)9-11-13(17)14(18)12(7-16)23-15(11)22-8-10-5-3-2-4-6-10/h2-6,11-18H,7-9H2,1H3,(H,19,20)/t11-,12-,13-,14-,15-/m1/s1
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n/an/a>1.00E+7n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466411
PNG
(CHEMBL4294477)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C15H22N2O5/c1-9(19)17-13-12(16)14(20)11(7-18)22-15(13)21-8-10-5-3-2-4-6-10/h2-6,11-15,18,20H,7-8,16H2,1H3,(H,17,19)/t11-,12-,13-,14-,15-/m1/s1
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n/an/a>1.00E+7n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair
PNAG de-N-acetylase (PgaB)


(Escherichia coli (Enterobacteria))
BDBM50466400
PNG
(CHEMBL1818656)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1
Show InChI InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
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KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+7n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli PgaB expressed in Escherichia coli BL21 (DE3) cells transformed with pET28 plasmid coding for PgaB42-655 using acetoxy...


Bioorg Med Chem 26: 5631-5643 (2018)


Article DOI: 10.1016/j.bmc.2018.10.008
BindingDB Entry DOI: 10.7270/Q208681D
More data for this
Ligand-Target Pair