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Compile Data Set for Download or QSAR

Found 19 hits of Enz. Inhib. data with enzyme = 'AICAR Tfase' and Substrate = 'BDBM22579'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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 -6.95 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 -6.43n/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))
BDBM24691
PNG
(2-[(4-{2-[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidi...)
Show SMILES Nc1nc(N)c(CCCC2(SCCCS2)c2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C23H29N5O6S2/c24-18-15(20(32)28-22(25)27-18)3-1-10-23(35-11-2-12-36-23)14-6-4-13(5-7-14)19(31)26-16(21(33)34)8-9-17(29)30/h4-7,16H,1-3,8-12H2,(H,26,31)(H,29,30)(H,33,34)(H5,24,25,27,28,32)
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2.00E+4 -6.43n/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>-5.47n/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))
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>-5.47n/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>-5.47n/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>-5.47n/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>-5.47n/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))
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>-5.40n/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
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>-5.40n/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))
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>-5.40n/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))
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>-5.47n/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>-5.47n/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>-5.47n/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))
BDBM22584
PNG
(5-bromo-2-[9-chloro-3-(sulfooxy)naphtho[1,2-b]thio...)
Show SMILES OS(=O)(=O)Oc1c([nH]c2ccc(Br)cc12)-c1sc2c(ccc3cccc(Cl)c23)c1OS(O)(=O)=O
Show InChI InChI=1S/C20H11BrClNO8S3/c21-10-5-7-14-12(8-10)17(30-33(24,25)26)16(23-14)20-18(31-34(27,28)29)11-6-4-9-2-1-3-13(22)15(9)19(11)32-20/h1-8,23H,(H,24,25,26)(H,27,28,29)
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n/an/a 1.40E+3n/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))
BDBM22580
PNG
(47729-M | 5-chloro-2-{5-hydroxy-3-methyl-4-[(E)-2-...)
Show SMILES Cc1[nH]n(-c2ccc(Cl)cc2S(O)(=O)=O)c(=O)c1N=Nc1ccc(cc1)S(=O)(=O)Oc1ccc(C)cc1
Show InChI InChI=1S/C23H19ClN4O7S2/c1-14-3-8-18(9-4-14)35-37(33,34)19-10-6-17(7-11-19)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32/h3-13,27H,1-2H3,(H,30,31,32)
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n/an/a 3.30E+3n/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))
BDBM22582
PNG
(324572-F | 4-{3-methyl-4-[(E)-2-[3-methyl-4-(pheny...)
Show SMILES Cc1[nH]n(-c2ccc(cc2)S(O)(=O)=O)c(=O)c1N=Nc1ccc(c(C)c1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C23H21N5O6S2/c1-15-14-18(8-13-21(15)35(30,31)27-17-6-4-3-5-7-17)24-25-22-16(2)26-28(23(22)29)19-9-11-20(12-10-19)36(32,33)34/h3-14,26-27H,1-2H3,(H,32,33,34)
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PubMed
n/an/a 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))
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)
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
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
AICAR Tfase


(Homo sapiens (Human))
BDBM22581
PNG
(324571-C | 4-chloro-2-[(E)-2-[5-hydroxy-3-methyl-1...)
Show SMILES Cc1[nH]n(-c2ccc(cc2)S(O)(=O)=O)c(=O)c1N=Nc1cc(Cl)cc(c1C(O)=O)S(O)(=O)=O
Show InChI InChI=1S/C17H13ClN4O9S2/c1-8-15(16(23)22(21-8)10-2-4-11(5-3-10)32(26,27)28)20-19-12-6-9(18)7-13(33(29,30)31)14(12)17(24)25/h2-7,21H,1H3,(H,24,25)(H,26,27,28)(H,29,30,31)
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.16E+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