Compile Data Set for Download or QSAR

Found 211 hits with Last Name = 'wilson' and Initial = 'i'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24693 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	-43.1	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24693 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24693 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50005518 ((S)-2-(4-(2-((R)-2-amino-4-oxo-1,4,5,6,7,8-hexahyd...) Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1 |r| 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-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM22590 ((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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	60	-41.4	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM22590 ((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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	60	-41.4	n/a	n/a	n/a	n/a	n/a	7.5	26
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 ((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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	100	-40.1	n/a	n/a	n/a	n/a	n/a	7.5	26
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 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	130	-38.9	n/a	n/a	n/a	n/a	n/a	7.4	22
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50186739 ((2S)-2-(4-(6-(2,4-diamino-6-oxo-1,6-dihydropyrimid...) Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCc2nnn[nH]2)C(O)=O)c(=O)[nH]1 Show InChI InChI=1S/C22H24F3N9O5/c23-22(24,25)16(35)12(2-1-3-13-17(26)29-21(27)30-19(13)37)10-4-6-11(7-5-10)18(36)28-14(20(38)39)8-9-15-31-33-34-32-15/h4-7,12,14H,1-3,8-9H2,(H,28,36)(H,38,39)(H,31,32,33,34)(H5,26,27,29,30,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM22588 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	150	-38.6	n/a	n/a	n/a	n/a	n/a	7.4	22
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 Structure (docked)
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM50158378 (5-(5-sulfamoyl-naphthalen-2-ylazo)-naphthalene-1-s...) Show SMILES NS(=O)(=O)c1cccc2cc(ccc12)\N=N\c1cccc2c(cccc12)S(O)(=O)=O Show InChI InChI=1S/C20H15N3O5S2/c21-29(24,25)19-8-1-4-13-12-14(10-11-15(13)19)22-23-18-7-2-6-17-16(18)5-3-9-20(17)30(26,27)28/h1-12H,(H2,21,24,25)(H,26,27,28)/b23-22+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	154	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of human AICAR Tfase				J Med Chem 47: 6681-90 (2004) Article DOI: 10.1021/jm049504o BindingDB Entry DOI: 10.7270/Q2PZ589Q
					More data for this Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24685 (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 |r| 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24686 (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 |r| 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	180	-38.6	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24685 (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 |r| 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	210	-38.2	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24686 (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 |r| 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM22587 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	230	-37.5	n/a	n/a	n/a	n/a	n/a	7.4	22
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 Structure (docked)
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24689 (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 |r| 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	850	-34.8	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24687 (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 |r| 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	-34.1	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24691 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.10E+3	-34.1	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24690 (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 |r| 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.20E+3	-33.9	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24688 (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 |r| 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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40E+3	-33.5	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24692 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	-33.0	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM24692 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM22588 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	4.80E+3	-30.5	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50186740 (CHEMBL381706 | N-((1H-tetrazol-5-yl)methyl)-4-(6-(...) Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NCc2nnn[nH]2)c(=O)[nH]1 Show InChI InChI=1S/C19H20F3N9O3/c20-19(21,22)14(32)11(2-1-3-12-15(23)26-18(24)27-17(12)34)9-4-6-10(7-5-9)16(33)25-8-13-28-30-31-29-13/h4-7,11H,1-3,8H2,(H,25,33)(H,28,29,30,31)(H5,23,24,26,27,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM22578 (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 |w:18.19| 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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem	Article PubMed	7.10E+3	-29.1	1.16E+4	n/a	n/a	n/a	n/a	7.5	22
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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM24691 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.00E+4	-26.9	n/a	n/a	n/a	n/a	n/a	7.4	26
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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM24692 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.00E+4	-26.9	n/a	n/a	n/a	n/a	n/a	7.4	26
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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM24692 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM50186741 (2-(4-(6-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-...) Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NCC(O)=O)c(=O)[nH]1 Show InChI InChI=1S/C19H20F3N5O5/c20-19(21,22)14(30)11(2-1-3-12-15(23)26-18(24)27-17(12)32)9-4-6-10(7-5-9)16(31)25-8-13(28)29/h4-7,11H,1-3,8H2,(H,25,31)(H,28,29)(H5,23,24,26,27,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM50186739 ((2S)-2-(4-(6-(2,4-diamino-6-oxo-1,6-dihydropyrimid...) Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NC(CCc2nnn[nH]2)C(O)=O)c(=O)[nH]1 Show InChI InChI=1S/C22H24F3N9O5/c23-22(24,25)16(35)12(2-1-3-13-17(26)29-21(27)30-19(13)37)10-4-6-11(7-5-10)18(36)28-14(20(38)39)8-9-15-31-33-34-32-15/h4-7,12,14H,1-3,8-9H2,(H,28,36)(H,38,39)(H,31,32,33,34)(H5,26,27,29,30,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Phosphoribosylglycinamide formyltransferase (Escherichia coli (strain K12))	BDBM22588 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+5	>-22.9	n/a	n/a	n/a	n/a	n/a	7.5	26
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))	BDBM24686 (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 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM24685 (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 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM24693 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM119131 (Lometrexol (3)) Show SMILES Nc1nc2NC[C@H](CCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Phosphoribosylglycinamide formyltransferase (Escherichia coli (strain K12))	BDBM22587 (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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+5	>-22.9	n/a	n/a	n/a	n/a	n/a	7.5	26
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))	BDBM50005518 ((S)-2-(4-(2-((R)-2-amino-4-oxo-1,4,5,6,7,8-hexahyd...) Show SMILES Nc1nc2NCC(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Cc2c(=O)[nH]1 |r| 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-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Phosphoribosylglycinamide formyltransferase (Escherichia coli (strain K12))	BDBM22585 (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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	>1.00E+5	>-22.9	n/a	n/a	n/a	n/a	n/a	7.5	26
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))	BDBM24693 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM50186741 (2-(4-(6-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-...) Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NCC(O)=O)c(=O)[nH]1 Show InChI InChI=1S/C19H20F3N5O5/c20-19(21,22)14(30)11(2-1-3-12-15(23)26-18(24)27-17(12)32)9-4-6-10(7-5-9)16(31)25-8-13(28)29/h4-7,11H,1-3,8H2,(H,25,31)(H,28,29)(H5,23,24,26,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM24688 (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 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.9	n/a	n/a	n/a	n/a	n/a	7.4	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM22585 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	>1.00E+5	>-22.9	n/a	n/a	n/a	n/a	n/a	7.5	26
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
Trifunctional purine biosynthetic protein adenosine-3 (Homo sapiens (Human))	BDBM22587 (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	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+5	>-22.9	n/a	n/a	n/a	n/a	n/a	7.5	26
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 (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)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.5	22
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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM50186740 (CHEMBL381706 | N-((1H-tetrazol-5-yl)methyl)-4-(6-(...) Show SMILES Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(cc2)C(=O)NCc2nnn[nH]2)c(=O)[nH]1 Show InChI InChI=1S/C19H20F3N9O3/c20-19(21,22)14(32)11(2-1-3-12-15(23)26-18(24)27-17(12)34)9-4-6-10(7-5-9)16(33)25-8-13-28-30-31-29-13/h4-7,11H,1-3,8H2,(H,25,33)(H,28,29,30,31)(H5,23,24,26,27,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM22587 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.5	22
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 Structure (docked)
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM22588 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.5	22
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 Structure (docked)
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM24685 (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 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.9	n/a	n/a	n/a	n/a	n/a	7.4	26
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
Bifunctional purine biosynthesis protein ATIC (Homo sapiens (Human))	BDBM24686 (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 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.9	n/a	n/a	n/a	n/a	n/a	7.4	26
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

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