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PubMed code 27439469

Compile data set for download or QSAR
Found 8 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))		BDBM192709
PNG
(AGF117)
Show SMILES Cc1sc(cc1CCCCc1cc2c(nc(N)[nH]c2=O)[nH]1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H23N5O6S/c1-10-11(8-15(33-10)19(30)24-14(20(31)32)6-7-16(27)28)4-2-3-5-12-9-13-17(23-12)25-21(22)26-18(13)29/h8-9,14H,2-7H2,1H3,(H,24,30)(H,27,28)(H,31,32)(H2,22,26,29)/t14-/m0/s1
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n/an/a 7n/an/an/an/a7.5n/a



Duquesne University



Assay Description
GARFTase activity was determined by measuring the rate of 5,8-dideazatetrahydrofolate production in the presence of varying concentrations of antifol...

Biochemistry 55: 4574-82 (2016)


Article DOI: 10.1021/acs.biochem.6b00412
BindingDB Entry DOI: 10.7270/Q270806H
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM192710
PNG
(AGF118)
Show SMILES CC1SC(CCCCc2cc3c(nc(N)[nH]c3=O)[nH]2)C=C1C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,c:21|
Show InChI InChI=1S/C21H25N5O6S/c1-10-13(18(29)24-15(20(31)32)6-7-16(27)28)9-12(33-10)5-3-2-4-11-8-14-17(23-11)25-21(22)26-19(14)30/h8-10,12,15H,2-7H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H2,22,26,30)/t10?,12?,15-/m0/s1
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n/an/a 9n/an/an/an/a7.5n/a



Duquesne University



Assay Description
GARFTase activity was determined by measuring the rate of 5,8-dideazatetrahydrofolate production in the presence of varying concentrations of antifol...

Biochemistry 55: 4574-82 (2016)


Article DOI: 10.1021/acs.biochem.6b00412
BindingDB Entry DOI: 10.7270/Q270806H
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM192707
PNG
(AGF23)
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/h5-8,11,16,21,32-33H,1-4,9-10H2,(H,25,30)(H,28,29)(H2,23,27,31)/t16-/m0/s1
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n/an/a 17n/an/an/an/a7.5n/a



Duquesne University



Assay Description
GARFTase activity was determined by measuring the rate of 5,8-dideazatetrahydrofolate production in the presence of varying concentrations of antifol...

Biochemistry 55: 4574-82 (2016)


Article DOI: 10.1021/acs.biochem.6b00412
BindingDB Entry DOI: 10.7270/Q270806H
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50306576
PNG
((S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
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n/an/a 22n/an/an/an/a7.5n/a



Duquesne University



Assay Description
GARFTase activity was determined by measuring the rate of 5,8-dideazatetrahydrofolate production in the presence of varying concentrations of antifol...

Biochemistry 55: 4574-82 (2016)


Article DOI: 10.1021/acs.biochem.6b00412
BindingDB Entry DOI: 10.7270/Q270806H
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM192711
PNG
(AGF145)
Show SMILES Nc1nc2[nH]c(CCCCCCC(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C18H23N5O6/c19-18-22-15-11(16(27)23-18)9-10(20-15)5-3-1-2-4-6-13(24)21-12(17(28)29)7-8-14(25)26/h9,12H,1-8H2,(H,21,24)(H,25,26)(H,28,29)(H2,19,23,27)/t12-/m1/s1
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n/an/a 67n/an/an/an/a7.5n/a



Duquesne University



Assay Description
GARFTase activity was determined by measuring the rate of 5,8-dideazatetrahydrofolate production in the presence of varying concentrations of antifol...

Biochemistry 55: 4574-82 (2016)


Article DOI: 10.1021/acs.biochem.6b00412
BindingDB Entry DOI: 10.7270/Q270806H
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
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n/an/a 68n/an/an/an/a7.5n/a



Duquesne University



Assay Description
GARFTase activity was determined by measuring the rate of 5,8-dideazatetrahydrofolate production in the presence of varying concentrations of antifol...

Biochemistry 55: 4574-82 (2016)


Article DOI: 10.1021/acs.biochem.6b00412
BindingDB Entry DOI: 10.7270/Q270806H
More data for this
Ligand-Target Pair
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50442984
PNG
(AGF147 | CHEMBL3086866)
Show SMILES Nc1nc2[nH]c(CCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C19H27N5O6/c20-19-23-16-12(17(28)24-19)10-11(21-16)6-4-2-1-3-5-7-14(25)22-13(18(29)30)8-9-15(26)27/h10,13H,1-9H2,(H,22,25)(H,26,27)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
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n/an/a 99n/an/an/an/a7.5n/a



Duquesne University



Assay Description
GARFTase activity was determined by measuring the rate of 5,8-dideazatetrahydrofolate production in the presence of varying concentrations of antifol...

Biochemistry 55: 4574-82 (2016)


Article DOI: 10.1021/acs.biochem.6b00412
BindingDB Entry DOI: 10.7270/Q270806H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM192708
PNG
(AGF50)
Show SMILES Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)O)cc2c(=O)[nH]1 |r|
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n/an/a 1.07E+3n/an/an/an/a7.5n/a



Duquesne University



Assay Description
GARFTase activity was determined by measuring the rate of 5,8-dideazatetrahydrofolate production in the presence of varying concentrations of antifol...

Biochemistry 55: 4574-82 (2016)


Article DOI: 10.1021/acs.biochem.6b00412
BindingDB Entry DOI: 10.7270/Q270806H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%