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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with Target = 'Peptidoglycan-N-acetylglucosamine deacetylase'   
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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM50466399
PNG
(CHEMBL4293388)
Show SMILES CC(=S)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r|
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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 2.90E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Partial mixed inhibition of Streptococcus pneumoniae apo-Pgda using N,N',N\"-triacetyl chitotriose as substrate in presence of ZnCl2 by fluorescamine...

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
Peptidoglycan-N-acetylglucosamine deacetylase BC_1974


(Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM ...)		BDBM50015149
PNG
(CHEMBL156887 | N-Hydroxy-4-naphthalen-1-yl-benzami...)
Show SMILES ONC(=O)c1ccc(cc1)-c1cccc2ccccc12
Show InChI InChI=1S/C17H13NO2/c19-17(18-20)14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H,(H,18,19)
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 8.70E+3n/an/an/an/an/an/an/an/a



Foundation for Research& Technology-Hellas

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Bacillus cereus BC1974 expressed in Escherichia coli using varying levels of GlcNAc5 as substrate measured afte...

Bioorg Med Chem 26: 3845-3851 (2018)


Article DOI: 10.1016/j.bmc.2018.06.045
BindingDB Entry DOI: 10.7270/Q2JQ13JM
More data for this
Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase BC_1960


(Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM ...)		BDBM50015149
PNG
(CHEMBL156887 | N-Hydroxy-4-naphthalen-1-yl-benzami...)
Show SMILES ONC(=O)c1ccc(cc1)-c1cccc2ccccc12
Show InChI InChI=1S/C17H13NO2/c19-17(18-20)14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H,(H,18,19)
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 6.60E+4n/an/an/an/an/an/an/an/a



Foundation for Research& Technology-Hellas

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Bacillus cereus BC1960 expressed in Escherichia coli using varying levels of GlcNAc5 as substrate measured afte...

Bioorg Med Chem 26: 3845-3851 (2018)


Article DOI: 10.1016/j.bmc.2018.06.045
BindingDB Entry DOI: 10.7270/Q2JQ13JM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM50466409
PNG
(CHEMBL4286586)
Show SMILES [Na;v0+].[#6]P([#8-])(=O)[#7]-[#6@@H]-1-[#6@@H](-[#8])-[#6@H](-[#8]-[#6]-c2ccccc2)-[#6@@H](-[#6]-[#8])-[#8]-[#6@H]-1-[#8]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/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-;/m1./s1
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 8.00E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Streptococcus pneumoniae Pgda C-terminal de-N-acetylase domain (232 to 431 residues) expressed in Escherichia coli BL21 (DE...

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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM150807
PNG
(Sodium N-methylphosphate-1,4-di-O-benzyl-beta-D-gl...)
Show SMILES [Na+].CP([O-])(=O)N[C@H]1C(O)[C@H](OCc2ccccc2)C(CO)O[C@H]1OCc1ccccc1 |r|
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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 8.00E+4 -23.4n/an/an/an/an/a7.025



University of Toronto



Assay Description
In a standard optimized reaction, SpPgdA was added to a microcentrifuge tube and incubated at 30 °C for 5 min. Chitotriose was added as a substrate t...

Chembiochem 16: 1350-6 (2015)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q21N7ZTG
More data for this
Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM150805
PNG
(Sodium N-methylphosphate-1-O-methyl-4-O-benzyl-bet...)
Show SMILES [Na+].CO[C@@H]1OC(CO)[C@@H](OCc2ccccc2)C(O)[C@@H]1NP(C)([O-])=O |r|
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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 1.70E+5 -21.5n/an/an/an/an/a7.025



University of Toronto



Assay Description
In a standard optimized reaction, SpPgdA was added to a microcentrifuge tube and incubated at 30 °C for 5 min. Chitotriose was added as a substrate t...

Chembiochem 16: 1350-6 (2015)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q21N7ZTG
More data for this
Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM150810
PNG
(Sodium N-methylphosphate-1,6-di-O-benzyl-beta-D-gl...)
Show SMILES [Na+].CP([O-])(=O)N[C@H]1C(O)[C@H](O)C(COCc2ccccc2)O[C@H]1OCc1ccccc1 |r|
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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 2.20E+5 -20.9n/an/an/an/an/a7.025



University of Toronto



Assay Description
In a standard optimized reaction, SpPgdA was added to a microcentrifuge tube and incubated at 30 °C for 5 min. Chitotriose was added as a substrate t...

Chembiochem 16: 1350-6 (2015)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q21N7ZTG
More data for this
Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM150808
PNG
(Sodium N-methylphosphate-1-O-methyl-6-O-benzyl-bet...)
Show SMILES [Na+].CO[C@@H]1OC(COCc2ccccc2)[C@@H](O)C(O)[C@@H]1NP(C)([O-])=O |r|
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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 5.80E+5 -18.5n/an/an/an/an/a7.025



University of Toronto



Assay Description
In a standard optimized reaction, SpPgdA was added to a microcentrifuge tube and incubated at 30 °C for 5 min. Chitotriose was added as a substrate t...

Chembiochem 16: 1350-6 (2015)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q21N7ZTG
More data for this
Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM50466403
PNG
(CHEMBL4292978)
Show SMILES [Na;v0+].[#6]-[#8]-[#6@@H]-1-[#8]-[#6@H](-[#6]-[#8]-[#6]-c2ccccc2)-[#6@@H](-[#8])-[#6@H](-[#8])-[#6@H]-1-[#7]P([#6])([#8-])=O |r|
Show InChI InChI=1S/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-;/m1./s1
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 5.80E+5n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged Streptococcus pneumoniae Pgda C-terminal de-N-acetylase domain (232 to 431 residues) expressed in Escherichia coli BL21 (DE...

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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM150806
PNG
(Sodium N-methylphosphate-1,3-di-O-methyl-4-O-benzy...)
Show SMILES [Na+].CO[C@@H]1OC(CO)[C@@H](OCc2ccccc2)C(OC)[C@@H]1NP(C)([O-])=O |r|
Show InChI InChI=1S/C16H26NO7P/c1-21-15-13(17-25(3,19)20)16(22-2)24-12(9-18)14(15)23-10-11-7-5-4-6-8-11/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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 7.20E+5 -17.9n/an/an/an/an/a7.025



University of Toronto



Assay Description
In a standard optimized reaction, SpPgdA was added to a microcentrifuge tube and incubated at 30 °C for 5 min. Chitotriose was added as a substrate t...

Chembiochem 16: 1350-6 (2015)


Article DOI: 10.1002/cbic.201500091
BindingDB Entry DOI: 10.7270/Q21N7ZTG
More data for this
Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM50466399
PNG
(CHEMBL4293388)
Show SMILES CC(=S)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r|
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 1.10E+4n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase BC_1974


(Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM ...)		BDBM50015149
PNG
(CHEMBL156887 | N-Hydroxy-4-naphthalen-1-yl-benzami...)
Show SMILES ONC(=O)c1ccc(cc1)-c1cccc2ccccc12
Show InChI InChI=1S/C17H13NO2/c19-17(18-20)14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H,(H,18,19)
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n/an/a 4.33E+4n/an/an/an/an/an/a



Foundation for Research& Technology-Hellas

Curated by ChEMBL


Assay Description
Inhibition of recombinant Bacillus cereus BC1974 expressed in Escherichia coli using GlcNAc5 as substrate measured after 5 mins by fluorescamine base...

Bioorg Med Chem 26: 3845-3851 (2018)


Article DOI: 10.1016/j.bmc.2018.06.045
BindingDB Entry DOI: 10.7270/Q2JQ13JM
More data for this
Ligand-Target Pair
Peptidoglycan-N-acetylglucosamine deacetylase BC_1960


(Bacillus cereus (strain ATCC 14579 / DSM 31 / JCM ...)		BDBM50015149
PNG
(CHEMBL156887 | N-Hydroxy-4-naphthalen-1-yl-benzami...)
Show SMILES ONC(=O)c1ccc(cc1)-c1cccc2ccccc12
Show InChI InChI=1S/C17H13NO2/c19-17(18-20)14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11,20H,(H,18,19)
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n/an/a 1.32E+5n/an/an/an/an/an/a



Foundation for Research& Technology-Hellas

Curated by ChEMBL


Assay Description
Inhibition of recombinant Bacillus cereus BC1960 expressed in Escherichia coli using GlcNAc5 as substrate measured after 10 mins by fluorescamine bas...

Bioorg Med Chem 26: 3845-3851 (2018)


Article DOI: 10.1016/j.bmc.2018.06.045
BindingDB Entry DOI: 10.7270/Q2JQ13JM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		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 |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM50466399
PNG
(CHEMBL4293388)
Show SMILES CC(=S)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		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 |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		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 |r|
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 4.90E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		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 |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM50466410
PNG
(CHEMBL4294745)
Show SMILES CC(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r|
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 5.00E+6n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		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 |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		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-] |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		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 |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM50466410
PNG
(CHEMBL4294745)
Show SMILES CC(=O)N[C@@H]1[C@@H](S)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		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 |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM50466411
PNG
(CHEMBL4294477)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM50466407
PNG
(CHEMBL4290008)
Show SMILES CC(=S)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r|
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 Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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
Peptidoglycan-N-acetylglucosamine deacetylase


(Streptococcus pneumoniae (Firmicutes))		BDBM50466400
PNG
(CHEMBL1818656)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCc1ccccc1 |r|
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
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n/an/a 1.10E+7n/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Streptococcus pneumoniae Pgda expressed in Escherichia coli BL21 (DE3) cells transformed with pET28bSpPgdA232-431 plasmid 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