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PubMed code 17324932

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))
BDBM22590
PNG
((2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8...)
Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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Article
PubMed
60 -41.4n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Phosphoribosylglycinamide formyltransferase


(Escherichia coli (strain K12))
BDBM22590
PNG
((2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8...)
Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1
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PubMed
100 -40.1n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Bifunctional purine biosynthesis protein ATIC


(Homo sapiens (Human))
BDBM22585
PNG
(1H,3H,4H,7H-2,1,3,5,7-imidazo[4,5-c][1,2,6]thiadia...)
Show SMILES O=C1NS(=O)(=O)Nc2nc[nH]c12
Show InChI InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)
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130 -38.9n/an/an/an/an/a7.422



The Scripps Research Institute



Assay Description
The human ATIC enzyme was used for the inhibition assay using the spectrophotometric method monitoring the appearance of IMP by measuring absorbance ...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Bifunctional purine biosynthesis protein ATIC


(Homo sapiens (Human))
BDBM22588
PNG
(Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
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PubMed
150 -38.6n/an/an/an/an/a7.422



The Scripps Research Institute



Assay Description
The human ATIC enzyme was used for the inhibition assay using the spectrophotometric method monitoring the appearance of IMP by measuring absorbance ...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Bifunctional purine biosynthesis protein ATIC


(Homo sapiens (Human))
BDBM22587
PNG
(7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1
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PubMed
230 -37.5n/an/an/an/an/a7.422



The Scripps Research Institute



Assay Description
The human ATIC enzyme was used for the inhibition assay using the spectrophotometric method monitoring the appearance of IMP by measuring absorbance ...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))
BDBM22588
PNG
(Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
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4.80E+3 -30.5n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Phosphoribosylglycinamide formyltransferase


(Escherichia coli (strain K12))
BDBM22588
PNG
(Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Phosphoribosylglycinamide formyltransferase


(Escherichia coli (strain K12))
BDBM22585
PNG
(1H,3H,4H,7H-2,1,3,5,7-imidazo[4,5-c][1,2,6]thiadia...)
Show SMILES O=C1NS(=O)(=O)Nc2nc[nH]c12
Show InChI InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)
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>1.00E+5>-22.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Bifunctional purine biosynthesis protein ATIC


(Homo sapiens (Human))
BDBM22588
PNG
(Nucleotide, 3 | {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H13N4O10PS/c14-5-3(1-22-24(17,18)19)23-9(6(5)15)13-2-10-4-7(13)11-25(20,21)12-8(4)16/h2-3,5-6,9,11,14-15H,1H2,(H,12,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1
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>1.00E+5>-22.6n/an/an/an/an/a7.522



The Scripps Research Institute



Assay Description
Recombinant human AICAR Tfase was used in the inhibition assay. The reaction was monitored at 298 nm by measuring the increase in absorbance correspo...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))
BDBM22585
PNG
(1H,3H,4H,7H-2,1,3,5,7-imidazo[4,5-c][1,2,6]thiadia...)
Show SMILES O=C1NS(=O)(=O)Nc2nc[nH]c12
Show InChI InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)
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>1.00E+5>-22.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Phosphoribosylglycinamide formyltransferase


(Escherichia coli (strain K12))
BDBM22587
PNG
(7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Bifunctional purine biosynthesis protein ATIC


(Homo sapiens (Human))
BDBM22587
PNG
(7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1
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PubMed
>1.00E+5>-22.6n/an/an/an/an/a7.522



The Scripps Research Institute



Assay Description
Recombinant human AICAR Tfase was used in the inhibition assay. The reaction was monitored at 298 nm by measuring the increase in absorbance correspo...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))
BDBM22587
PNG
(7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)ox...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NS(=O)(=O)NC2=O |r|
Show InChI InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1
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PubMed
>1.00E+5>-22.9n/an/an/an/an/a7.526



The Scripps Research Institute



Assay Description
Assays were initiated by the addition of GAR to the reaction mixture containing GAR Tfase, test compounds, and cofactor. The assay monitors the defor...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
Bifunctional purine biosynthesis protein ATIC


(Homo sapiens (Human))
BDBM22585
PNG
(1H,3H,4H,7H-2,1,3,5,7-imidazo[4,5-c][1,2,6]thiadia...)
Show SMILES O=C1NS(=O)(=O)Nc2nc[nH]c12
Show InChI InChI=1S/C4H4N4O3S/c9-4-2-3(6-1-5-2)7-12(10,11)8-4/h1,7H,(H,5,6)(H,8,9)
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>1.00E+5>-22.6n/an/an/an/an/a7.522



The Scripps Research Institute



Assay Description
Recombinant human AICAR Tfase was used in the inhibition assay. The reaction was monitored at 298 nm by measuring the increase in absorbance correspo...


J Biol Chem 282: 13033-46 (2007)


Article DOI: 10.1074/jbc.M607293200
BindingDB Entry DOI: 10.7270/Q2GM85MB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%