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PubMed code 18680275

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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n/an/a 6.80n/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 [14C]glycine incorporation into [14C]formylGAR in presence of azaserine

J Med Chem 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50272272
PNG
(CHEMBL502528 | N-{4-[5-(2-Amino-4-oxo-4,7-dihydro-...)
Show SMILES Nc1nc2[nH]c(CCCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C23H27N5O6/c24-23-27-19-16(21(32)28-23)12-15(25-19)5-3-1-2-4-13-6-8-14(9-7-13)20(31)26-17(22(33)34)10-11-18(29)30/h6-9,12,17H,1-5,10-11H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/t17-/m0/s1
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n/an/a 7.20n/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 [14C]glycine incorporation into [14C]formylGAR in presence of azaserine

J Med Chem 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50272273
PNG
(CHEMBL526928 | N-{4-[6-(2-Amino-4-oxo-4,7-dihydro-...)
Show SMILES Nc1nc2[nH]c(CCCCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C24H29N5O6/c25-24-28-20-17(22(33)29-24)13-16(26-20)6-4-2-1-3-5-14-7-9-15(10-8-14)21(32)27-18(23(34)35)11-12-19(30)31/h7-10,13,18H,1-6,11-12H2,(H,27,32)(H,30,31)(H,34,35)(H4,25,26,28,29,33)/t18-/m0/s1
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n/an/a 8.60n/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 [14C]glycine incorporation into [14C]formylGAR in presence of azaserine

J Med Chem 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50005518
PNG
((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
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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 [14C]glycine incorporation into [14C]formylGAR in presence of azaserine

J Med Chem 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50171513
PNG
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1
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n/an/a 18n/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 [14C]glycine incorporation into [14C]formylGAR in presence of azaserine

J Med Chem 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 30n/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 [14C]glycine incorporation into [14C]formylGAR in presence of azaserine

J Med Chem 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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n/an/a 150n/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 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50005518
PNG
((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
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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 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50272231
PNG
((S)-2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,...)
Show SMILES Nc1nc2[nH]c(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H19N5O6/c20-19-23-15-12(17(28)24-19)8-11(21-15)7-9-1-3-10(4-2-9)16(27)22-13(18(29)30)5-6-14(25)26/h1-4,8,13H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
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n/an/a>1.00E+3n/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 [14C]glycine incorporation into [14C]formylGAR in presence of azaserine

J Med Chem 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50272272
PNG
(CHEMBL502528 | N-{4-[5-(2-Amino-4-oxo-4,7-dihydro-...)
Show SMILES Nc1nc2[nH]c(CCCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C23H27N5O6/c24-23-27-19-16(21(32)28-23)12-15(25-19)5-3-1-2-4-13-6-8-14(9-7-13)20(31)26-17(22(33)34)10-11-18(29)30/h6-9,12,17H,1-5,10-11H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)/t17-/m0/s1
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n/an/a 2.26E+3n/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 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50171513
PNG
((S)-2-(4-(3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-14(19(30)26-21)10-13(23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-15(20(31)32)8-9-16(27)28/h4-7,10,15H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t15-/m0/s1
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n/an/a 2.44E+3n/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 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50272273
PNG
(CHEMBL526928 | N-{4-[6-(2-Amino-4-oxo-4,7-dihydro-...)
Show SMILES Nc1nc2[nH]c(CCCCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C24H29N5O6/c25-24-28-20-17(22(33)29-24)13-16(26-20)6-4-2-1-3-5-14-7-9-15(10-8-14)21(32)27-18(23(34)35)11-12-19(30)31/h7-10,13,18H,1-6,11-12H2,(H,27,32)(H,30,31)(H,34,35)(H4,25,26,28,29,33)/t18-/m0/s1
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n/an/a 2.51E+3n/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 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a>2.00E+4n/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 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Mus musculus)		BDBM50272231
PNG
((S)-2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,...)
Show SMILES Nc1nc2[nH]c(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H19N5O6/c20-19-23-15-12(17(28)24-19)8-11(21-15)7-9-1-3-10(4-2-9)16(27)22-13(18(29)30)5-6-14(25)26/h1-4,8,13H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
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Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant GARFTase

J Med Chem 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%