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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 183.1
BDBM50108009
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Wt: 239.2
BDBM50031528
Wt: 273.3
BDBM50031529
Purchase
Wt: 291.3
BDBM50031531
Wt: 287.3
BDBM50181863
Wt: 268.2
BDBM50181899
Wt: 294.3
BDBM50181900
Wt: 287.3
BDBM50182023
Wt: 291.3
BDBM50182027
Wt: 241.2
BDBM50182028
Wt: 254.2
BDBM50181901
Wt: 257.2
BDBM50181515
Wt: 241.2
BDBM50181516
Wt: 227.2
BDBM50181517
Wt: 291.3
BDBM50181546
Displayed 1 to 15 (of 60 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 37 hits in this display   
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
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50031531
PNG
(CHEMBL3359162)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/a 2.49E+4n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus HPPK after 20 mins by luciferase reporter gene assay


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50108009
PNG
(2-Amino-8-mercapto-1,9-dihydro-purin-6-one | 2-ami...)
Show SMILES Nc1nc2[nH]c(=S)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus HPPK after 20 mins by luciferase reporter gene assay


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Ricin


(Ricinus communis)
BDBM50108009
PNG
(2-Amino-8-mercapto-1,9-dihydro-purin-6-one | 2-ami...)
Show SMILES Nc1nc2[nH]c(=S)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
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n/an/a 5.60E+5n/an/an/an/an/an/a



University of Texas

Curated by ChEMBL


Assay Description
Inhibitory concentration against Enzymatic A chain of ricin (RTA) using Artemia salina ribosomes


J Med Chem 45: 90-8 (2001)


Article DOI: 10.1021/jm010186s
BindingDB Entry DOI: 10.7270/Q2F190F7
More data for this
Ligand-Target Pair
Bacterial dihydropteroate synthase


(Escherichia coli (strain K12))
BDBM50031528
PNG
(CHEMBL3359160)
Show SMILES CC(=O)CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C8H9N5O2S/c1-3(14)2-16-8-10-4-5(12-8)11-7(9)13-6(4)15/h2H2,1H3,(H4,9,10,11,12,13,15)
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n/an/an/a 7.80E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Bacterial dihydropteroate synthase


(Escherichia coli (strain K12))
BDBM50031529
PNG
(CHEMBL3359161)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H11N5OS/c13-11-15-9-8(10(18)17-11)14-12(16-9)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18)
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n/an/an/a 4.39E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
Bacterial dihydropteroate synthase


(Escherichia coli (strain K12))
BDBM50031531
PNG
(CHEMBL3359162)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 8.50E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50108009
PNG
(2-Amino-8-mercapto-1,9-dihydro-purin-6-one | 2-ami...)
Show SMILES Nc1nc2[nH]c(=S)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
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n/an/an/a 1.10E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus HPPK by isothermal calorimetry


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50108009
PNG
(2-Amino-8-mercapto-1,9-dihydro-purin-6-one | 2-ami...)
Show SMILES Nc1nc2[nH]c(=S)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
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n/an/an/a 1.26E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50031528
PNG
(CHEMBL3359160)
Show SMILES CC(=O)CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C8H9N5O2S/c1-3(14)2-16-8-10-4-5(12-8)11-7(9)13-6(4)15/h2H2,1H3,(H4,9,10,11,12,13,15)
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n/an/an/a 1.85E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50031529
PNG
(CHEMBL3359161)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H11N5OS/c13-11-15-9-8(10(18)17-11)14-12(16-9)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18)
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n/an/an/a 1.79E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50031531
PNG
(CHEMBL3359162)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 450n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50108009
PNG
(2-Amino-8-mercapto-1,9-dihydro-purin-6-one | 2-ami...)
Show SMILES Nc1nc2[nH]c(=S)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
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n/an/an/a 1.08E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181515
PNG
(CHEMBL3819144)
Show SMILES Nc1nc2[nH]c(SCC(O)CO)nc2c(=O)[nH]1
Show InChI InChI=1S/C8H11N5O3S/c9-7-11-5-4(6(16)13-7)10-8(12-5)17-2-3(15)1-14/h3,14-15H,1-2H2,(H4,9,10,11,12,13,16)
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n/an/an/a 8.20E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181516
PNG
(CHEMBL3819390)
Show SMILES Nc1nc2[nH]c(SCCCO)nc2c(=O)[nH]1
Show InChI InChI=1S/C8H11N5O2S/c9-7-11-5-4(6(15)13-7)10-8(12-5)16-3-1-2-14/h14H,1-3H2,(H4,9,10,11,12,13,15)
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n/an/an/a 6.80E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181517
PNG
(CHEMBL3818353)
Show SMILES Nc1nc2[nH]c(SCCO)nc2c(=O)[nH]1
Show InChI InChI=1S/C7H9N5O2S/c8-6-10-4-3(5(14)12-6)9-7(11-4)15-2-1-13/h13H,1-2H2,(H4,8,9,10,11,12,14)
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n/an/an/a 8.92E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181546
PNG
(CHEMBL3819104)
Show SMILES Nc1nc2[nH]c(SCc3ccc(F)cc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 300n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50182027
PNG
(CHEMBL3819387)
Show SMILES Nc1nc2[nH]c(SCc3cccc(F)c3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-3-1-2-6(4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 2.60E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181863
PNG
(CHEMBL3818011)
Show SMILES Cc1ccccc1CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C13H13N5OS/c1-7-4-2-3-5-8(7)6-20-13-15-9-10(17-13)16-12(14)18-11(9)19/h2-5H,6H2,1H3,(H4,14,15,16,17,18,19)
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n/an/an/a 2.50E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181517
PNG
(CHEMBL3818353)
Show SMILES Nc1nc2[nH]c(SCCO)nc2c(=O)[nH]1
Show InChI InChI=1S/C7H9N5O2S/c8-6-10-4-3(5(14)12-6)9-7(11-4)15-2-1-13/h13H,1-2H2,(H4,8,9,10,11,12,14)
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n/an/an/a 7.60E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181901
PNG
(CHEMBL3819615)
Show SMILES CNC(=O)CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C8H10N6O2S/c1-10-3(15)2-17-8-11-4-5(13-8)12-7(9)14-6(4)16/h2H2,1H3,(H,10,15)(H4,9,11,12,13,14,16)
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n/an/an/a 5.00E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50182028
PNG
(CHEMBL3818744)
Show SMILES COCCSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C8H11N5O2S/c1-15-2-3-16-8-10-4-5(12-8)11-7(9)13-6(4)14/h2-3H2,1H3,(H4,9,10,11,12,13,14)
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n/an/an/a 5.20E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50182023
PNG
(CHEMBL3818783)
Show SMILES Cc1cccc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)c1
Show InChI InChI=1S/C13H13N5OS/c1-7-3-2-4-8(5-7)6-20-13-15-9-10(17-13)16-12(14)18-11(9)19/h2-5H,6H2,1H3,(H4,14,15,16,17,18,19)
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n/an/an/a 380n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181899
PNG
(CHEMBL3818814)
Show SMILES CN(C)C(=O)CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C9H12N6O2S/c1-15(2)4(16)3-18-9-11-5-6(13-9)12-8(10)14-7(5)17/h3H2,1-2H3,(H4,10,11,12,13,14,17)
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n/an/an/a 5.30E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181863
PNG
(CHEMBL3818011)
Show SMILES Cc1ccccc1CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C13H13N5OS/c1-7-4-2-3-5-8(7)6-20-13-15-9-10(17-13)16-12(14)18-11(9)19/h2-5H,6H2,1H3,(H4,14,15,16,17,18,19)
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n/an/an/a 470n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50182027
PNG
(CHEMBL3819387)
Show SMILES Nc1nc2[nH]c(SCc3cccc(F)c3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-3-1-2-6(4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 220n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50182028
PNG
(CHEMBL3818744)
Show SMILES COCCSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C8H11N5O2S/c1-15-2-3-16-8-10-4-5(12-8)11-7(9)13-6(4)14/h2-3H2,1H3,(H4,9,10,11,12,13,14)
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n/an/an/a 2.76E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181515
PNG
(CHEMBL3819144)
Show SMILES Nc1nc2[nH]c(SCC(O)CO)nc2c(=O)[nH]1
Show InChI InChI=1S/C8H11N5O3S/c9-7-11-5-4(6(16)13-7)10-8(12-5)17-2-3(15)1-14/h3,14-15H,1-2H2,(H4,9,10,11,12,13,16)
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n/an/an/a 1.34E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50181546
PNG
(CHEMBL3819104)
Show SMILES Nc1nc2[nH]c(SCc3ccc(F)cc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 3.90E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181899
PNG
(CHEMBL3818814)
Show SMILES CN(C)C(=O)CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C9H12N6O2S/c1-15(2)4(16)3-18-9-11-5-6(13-9)12-8(10)14-7(5)17/h3H2,1-2H3,(H4,10,11,12,13,14,17)
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n/an/an/a 1.50E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181900
PNG
(CHEMBL3818302)
Show SMILES Nc1nc2[nH]c(SCCN3CCCC3=O)nc2c(=O)[nH]1
Show InChI InChI=1S/C11H14N6O2S/c12-10-14-8-7(9(19)16-10)13-11(15-8)20-5-4-17-3-1-2-6(17)18/h1-5H2,(H4,12,13,14,15,16,19)
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n/an/an/a 7.90E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181901
PNG
(CHEMBL3819615)
Show SMILES CNC(=O)CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C8H10N6O2S/c1-10-3(15)2-17-8-11-4-5(13-8)12-7(9)14-6(4)16/h2H2,1H3,(H,10,15)(H4,9,11,12,13,14,16)
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n/an/an/a 8.80E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase


(Escherichia coli (strain K12))
BDBM50182023
PNG
(CHEMBL3818783)
Show SMILES Cc1cccc(CSc2nc3c(nc(N)[nH]c3=O)[nH]2)c1
Show InChI InChI=1S/C13H13N5OS/c1-7-3-2-4-8(5-7)6-20-13-15-9-10(17-13)16-12(14)18-11(9)19/h2-5H,6H2,1H3,(H4,14,15,16,17,18,19)
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n/an/an/a 1.70E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50181516
PNG
(CHEMBL3819390)
Show SMILES Nc1nc2[nH]c(SCCCO)nc2c(=O)[nH]1
Show InChI InChI=1S/C8H11N5O2S/c9-7-11-5-4(6(15)13-7)10-8(12-5)16-3-1-2-14/h14H,1-3H2,(H4,9,10,11,12,13,15)
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n/an/an/a 4.60E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to biotinylated Staphylococcus aureus HPPK in presence of 1 mM ATP by SPR assay


J Med Chem 59: 5248-63 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00002
BindingDB Entry DOI: 10.7270/Q2057HWV
More data for this
Ligand-Target Pair
Bacterial dihydropteroate synthase


(Escherichia coli (strain K12))
BDBM50108009
PNG
(2-Amino-8-mercapto-1,9-dihydro-purin-6-one | 2-ami...)
Show SMILES Nc1nc2[nH]c(=S)[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
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n/an/an/a 7.62E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50031531
PNG
(CHEMBL3359162)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3F)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H10FN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
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n/an/an/a 4.30E+3n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50031528
PNG
(CHEMBL3359160)
Show SMILES CC(=O)CSc1nc2c(nc(N)[nH]c2=O)[nH]1
Show InChI InChI=1S/C8H9N5O2S/c1-3(14)2-16-8-10-4-5(12-8)11-7(9)13-6(4)15/h2H2,1H3,(H4,9,10,11,12,13,15)
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n/an/an/a 4.27E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair
2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase


(Staphylococcus aureus)
BDBM50031529
PNG
(CHEMBL3359161)
Show SMILES Nc1nc2[nH]c(SCc3ccccc3)nc2c(=O)[nH]1
Show InChI InChI=1S/C12H11N5OS/c13-11-15-9-8(10(18)17-11)14-12(16-9)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,13,14,15,16,17,18)
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n/an/an/a 1.35E+4n/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis


J Med Chem 57: 9612-26 (2014)


Article DOI: 10.1021/jm501417f
BindingDB Entry DOI: 10.7270/Q2HH6MP4
More data for this
Ligand-Target Pair