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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 188.1
BDBM22585
Purchase
Wt: 320.2
BDBM22587
Wt: 400.2
BDBM22588
Wt: 443.4
BDBM22590
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Wt: 496.4
BDBM22578
Wt: 516.8
BDBM22581
Wt: 507.3
BDBM22583
Wt: 477.5
BDBM24685
Wt: 477.5
BDBM24686
Wt: 447.4
BDBM24687
Wt: 447.4
BDBM24688
Wt: 461.4
BDBM24689
Wt: 461.4
BDBM24690
Wt: 431.4
BDBM24692
Wt: 527.4
BDBM24693
Displayed 1 to 15 (of 19 total )  |  Next  |  Last  >>

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

Found 52 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
GAR transformylase


(Mus musculus)
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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0.000120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against glycinamide ribonucleotide formyltransferase (GARFT) from L1210 murine leukemic cells


Bioorg Med Chem Lett 2: 339-342 (1992)


Article DOI: 10.1016/S0960-894X(01)80214-6
BindingDB Entry DOI: 10.7270/Q2RF5TXV
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24693
PNG
(10-CF3CO-DDACTHF (5) | 10-CF3CO-DDACTHF, 2 | 2-({4...)
Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
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30n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GAR Tfase


J Med Chem 49: 2998-3002 (2006)


Article DOI: 10.1021/jm0601147
BindingDB Entry DOI: 10.7270/Q2VX0H9X
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24693
PNG
(10-CF3CO-DDACTHF (5) | 10-CF3CO-DDACTHF, 2 | 2-({4...)
Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
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30 -43.1n/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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24693
PNG
(10-CF3CO-DDACTHF (5) | 10-CF3CO-DDACTHF, 2 | 2-({4...)
Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
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30n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...


Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
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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60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested in vitro for its inhibition of trifunctional glycinamide ribonucleotide formyltransferase (GARFT) isolated from murine L1210 leukemia cells


Bioorg Med Chem Lett 7: 453-456 (1997)


Article DOI: 10.1016/S0960-894X(97)00041-3
BindingDB Entry DOI: 10.7270/Q2HT2PB2
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(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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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
Glycinamide ribonucleotide formyltransferase (GARFTase)


(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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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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
GAR Tfase


(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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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
GAR transformylase


(Mus musculus)
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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120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition of trifunctional Glycinamide ribonucleotide formyltransferase isolated from murine L1210 cells.


Bioorg Med Chem Lett 3: 2657-2660 (1993)


Article DOI: 10.1016/S0960-894X(01)80736-8
BindingDB Entry DOI: 10.7270/Q2R49QPW
More data for this
Ligand-Target Pair
IMP Cyclohydrolase (IMPCH)


(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
Thymidylate synthase/GAR transformylase/AICAR transformylase


(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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130n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for the inhibition of recombinant human monofunctional Glycinamide ribonucleotide formyltransferase


Bioorg Med Chem Lett 3: 2657-2660 (1993)


Article DOI: 10.1016/S0960-894X(01)80736-8
BindingDB Entry DOI: 10.7270/Q2R49QPW
More data for this
Ligand-Target Pair
IMP Cyclohydrolase (IMPCH)


(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
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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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)
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24686
PNG
(10-thiomethyl-DDACTHF, 10S-3 | 10S (7) | 2-({4-[(1...)
Show SMILES CS[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m0/s1
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180 -38.6n/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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24685
PNG
(10-thiomethyl-DDACTHF, 10R-3 | 10R (8) | 2-({4-[(1...)
Show SMILES CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m1/s1
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180n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...


Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24686
PNG
(10-thiomethyl-DDACTHF, 10S-3 | 10S (7) | 2-({4-[(1...)
Show SMILES CS[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m0/s1
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210n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...


Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24685
PNG
(10-thiomethyl-DDACTHF, 10R-3 | 10R (8) | 2-({4-[(1...)
Show SMILES CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m1/s1
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210 -38.2n/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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
IMP Cyclohydrolase (IMPCH)


(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
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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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)
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24689
PNG
(10-methoxy-DDACTHF, 10R-8 | 2-({4-[(1R)-4-(2,4-dia...)
Show SMILES CO[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O7/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m1/s1
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850 -34.8n/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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24687
PNG
(10-hydroxy-DDACTHF, 10R-7 | 2-({4-[(1R)-4-(2,4-dia...)
Show SMILES Nc1nc(N)c(CCC[C@@H](O)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O7/c21-16-12(18(30)25-20(22)24-16)2-1-3-14(26)10-4-6-11(7-5-10)17(29)23-13(19(31)32)8-9-15(27)28/h4-7,13-14,26H,1-3,8-9H2,(H,23,29)(H,27,28)(H,31,32)(H5,21,22,24,25,30)/t13?,14-/m1/s1
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1.10E+3 -34.1n/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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24690
PNG
(10-methoxy-DDACTHF, 10S-8 | 2-({4-[(1S)-4-(2,4-dia...)
Show SMILES CO[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O7/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m0/s1
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1.20E+3 -33.9n/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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24688
PNG
(10-hydroxy-DDACTHF, 10S-7 | 2-({4-[(1S)-4-(2,4-dia...)
Show SMILES Nc1nc(N)c(CCC[C@H](O)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O7/c21-16-12(18(30)25-20(22)24-16)2-1-3-14(26)10-4-6-11(7-5-10)17(29)23-13(19(31)32)8-9-15(27)28/h4-7,13-14,26H,1-3,8-9H2,(H,23,29)(H,27,28)(H,31,32)(H5,21,22,24,25,30)/t13?,14-/m0/s1
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1.40E+3 -33.5n/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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24692
PNG
(2-({4-[4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5...)
Show SMILES Nc1nc(N)c(CCCCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O6/c21-16-13(18(29)25-20(22)24-16)4-2-1-3-11-5-7-12(8-6-11)17(28)23-14(19(30)31)9-10-15(26)27/h5-8,14H,1-4,9-10H2,(H,23,28)(H,26,27)(H,30,31)(H5,21,22,24,25,29)
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1.70E+3 -33.0n/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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM24692
PNG
(2-({4-[4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5...)
Show SMILES Nc1nc(N)c(CCCCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O6/c21-16-13(18(29)25-20(22)24-16)4-2-1-3-11-5-7-12(8-6-11)17(28)23-14(19(30)31)9-10-15(26)27/h5-8,14H,1-4,9-10H2,(H,23,28)(H,26,27)(H,30,31)(H5,21,22,24,25,29)
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1.70E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...


Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(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
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
AICAR Tfase


(Homo sapiens (Human))
BDBM22578
PNG
(2-[(E)-2-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfoph...)
Show SMILES Cc1[nH]n(-c2ccc(cc2C)S(O)(=O)=O)c(=O)c1N=Nc1cc(ccc1C(O)=O)S(O)(=O)=O
Show InChI InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,21H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)
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7.10E+3 -29.1 1.16E+4n/an/an/an/a7.522



The Scripps Research Institute



Assay Description
The human ATIC enzyme was used for the inhibition assay. The assay buffer was flushed with nitrogen to minimize oxidization of cofactor 10-f-THF. The...


J Biol Chem 279: 50555-65 (2004)


Article DOI: 10.1074/jbc.M406801200
BindingDB Entry DOI: 10.7270/Q2MC8X97
More data for this
Ligand-Target Pair
AICAR Tfase


(Homo sapiens (Human))
BDBM24692
PNG
(2-({4-[4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5...)
Show SMILES Nc1nc(N)c(CCCCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O6/c21-16-13(18(29)25-20(22)24-16)4-2-1-3-11-5-7-12(8-6-11)17(28)23-14(19(30)31)9-10-15(26)27/h5-8,14H,1-4,9-10H2,(H,23,28)(H,26,27)(H,30,31)(H5,21,22,24,25,29)
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2.00E+4 -26.9n/an/an/an/an/a7.426



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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM24692
PNG
(2-({4-[4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5...)
Show SMILES Nc1nc(N)c(CCCCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O6/c21-16-13(18(29)25-20(22)24-16)4-2-1-3-11-5-7-12(8-6-11)17(28)23-14(19(30)31)9-10-15(26)27/h5-8,14H,1-4,9-10H2,(H,23,28)(H,26,27)(H,30,31)(H5,21,22,24,25,29)
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2.00E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...


Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM24693
PNG
(10-CF3CO-DDACTHF (5) | 10-CF3CO-DDACTHF, 2 | 2-({4...)
Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
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>1.00E+5n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...


Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM24685
PNG
(10-thiomethyl-DDACTHF, 10R-3 | 10R (8) | 2-({4-[(1...)
Show SMILES CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m1/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...


Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM24686
PNG
(10-thiomethyl-DDACTHF, 10S-3 | 10S (7) | 2-({4-[(1...)
Show SMILES CS[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Enzyme activity assays of recombinant hGAR Tfase and recombinant hAICAR Tfase were performed as previously described. Kinetics of the enzyme reaction...


Biochemistry 52: 5133-44 (2013)


Article DOI: 10.1021/bi4005182
BindingDB Entry DOI: 10.7270/Q2K93669
More data for this
Ligand-Target Pair
AICAR Tfase


(Homo sapiens (Human))
BDBM24693
PNG
(10-CF3CO-DDACTHF (5) | 10-CF3CO-DDACTHF, 2 | 2-({4...)
Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
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>1.00E+5>-22.9n/an/an/an/an/a7.426



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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
AICAR Tfase


(Homo sapiens (Human))
BDBM24690
PNG
(10-methoxy-DDACTHF, 10S-8 | 2-({4-[(1S)-4-(2,4-dia...)
Show SMILES CO[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O7/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m0/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.426



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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
AICAR Tfase


(Homo sapiens (Human))
BDBM24689
PNG
(10-methoxy-DDACTHF, 10R-8 | 2-({4-[(1R)-4-(2,4-dia...)
Show SMILES CO[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O7/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m1/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.426



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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
AICAR Tfase


(Homo sapiens (Human))
BDBM24688
PNG
(10-hydroxy-DDACTHF, 10S-7 | 2-({4-[(1S)-4-(2,4-dia...)
Show SMILES Nc1nc(N)c(CCC[C@H](O)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O7/c21-16-12(18(30)25-20(22)24-16)2-1-3-14(26)10-4-6-11(7-5-10)17(29)23-13(19(31)32)8-9-15(27)28/h4-7,13-14,26H,1-3,8-9H2,(H,23,29)(H,27,28)(H,31,32)(H5,21,22,24,25,30)/t13?,14-/m0/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.426



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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
AICAR Tfase


(Homo sapiens (Human))
BDBM24687
PNG
(10-hydroxy-DDACTHF, 10R-7 | 2-({4-[(1R)-4-(2,4-dia...)
Show SMILES Nc1nc(N)c(CCC[C@@H](O)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C20H25N5O7/c21-16-12(18(30)25-20(22)24-16)2-1-3-14(26)10-4-6-11(7-5-10)17(29)23-13(19(31)32)8-9-15(27)28/h4-7,13-14,26H,1-3,8-9H2,(H,23,29)(H,27,28)(H,31,32)(H5,21,22,24,25,30)/t13?,14-/m1/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.426



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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
AICAR Tfase


(Homo sapiens (Human))
BDBM24686
PNG
(10-thiomethyl-DDACTHF, 10S-3 | 10S (7) | 2-({4-[(1...)
Show SMILES CS[C@@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m0/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.426



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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
AICAR Tfase


(Homo sapiens (Human))
BDBM24685
PNG
(10-thiomethyl-DDACTHF, 10R-3 | 10R (8) | 2-({4-[(1...)
Show SMILES CS[C@H](CCCc1c(N)nc(N)[nH]c1=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14?,15-/m1/s1
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>1.00E+5>-22.9n/an/an/an/an/a7.426



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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
AICAR Tfase


(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
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)
AICAR Tfase


(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
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>-22.6n/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)
AICAR Tfase


(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
Glycinamide ribonucleotide formyltransferase (GARFTase)


(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
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
Glycinamide ribonucleotide formyltransferase (GARFTase)


(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
GAR Tfase


(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
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
GAR Tfase


(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
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
GAR Tfase


(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
AICAR Tfase


(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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>1.00E+5>-22.9n/an/an/an/an/a7.426



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 Med Chem 51: 5441-8 (2008)


Article DOI: 10.1021/jm800555h
BindingDB Entry DOI: 10.7270/Q2WD3XVB
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM24693
PNG
(10-CF3CO-DDACTHF (5) | 10-CF3CO-DDACTHF, 2 | 2-({4...)
Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
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>1.00E+5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AICAR Tfase


J Med Chem 49: 2998-3002 (2006)


Article DOI: 10.1021/jm0601147
BindingDB Entry DOI: 10.7270/Q2VX0H9X
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(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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n/an/a 14n/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells assessed as inhibition of incorporation of [14C]glycine into [14C]formyl GAR after 30 mins in presence of az...


J Med Chem 52: 2940-51 (2009)


Article DOI: 10.1021/jm8011323
BindingDB Entry DOI: 10.7270/Q2NG4QH8
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
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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n/an/a 780n/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant GARFTase


J Med Chem 52: 2940-51 (2009)


Article DOI: 10.1021/jm8011323
BindingDB Entry DOI: 10.7270/Q2NG4QH8
More data for this
Ligand-Target Pair
AICAR Tfase


(Homo sapiens (Human))
BDBM22583
PNG
(2,5-dichloro-4-{3-methyl-5-oxo-4-[(E)-2-(4-sulfoph...)
Show SMILES Cc1[nH]n(-c2cc(Cl)c(cc2Cl)S(O)(=O)=O)c(=O)c1N=Nc1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29/h2-7,21H,1H3,(H,24,25,26)(H,27,28,29)
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n/an/a 2.01E+4n/an/an/an/a7.522



The Scripps Research Institute



Assay Description
The human ATIC enzyme was used for the inhibition assay. The assay buffer was flushed with nitrogen to minimize oxidization of cofactor 10-f-THF. The...


J Biol Chem 279: 50555-65 (2004)


Article DOI: 10.1074/jbc.M406801200
BindingDB Entry DOI: 10.7270/Q2MC8X97
More data for this
Ligand-Target Pair
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