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PubMed code 26260335

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
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase


(Escherichia coli)
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O |r|
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.00200n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL-21 DE3 using methylthioadenosine as substrate assessed as inhibition...


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase


(Escherichia coli)
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O |r|
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.0480n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL-21 DE3 using methylthioadenosine as substrate by xanthine oxidase co...


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50247151
PNG
(7-(((3R,4S)-3-hydroxy-4-(methylthiomethyl)pyrrolid...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C13H18N4O2S/c1-20-6-9-4-17(5-10(9)18)3-8-2-14-12-11(8)15-7-16-13(12)19/h2,7,9-10,14,18H,3-6H2,1H3,(H,15,16,19)/t9-,10+/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PNP using inosine as substrate assessed as inhibition constant for slow onset inhibition of enzyme-inhibitor complex ...


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O |r|
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.0780n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of human MTAP using methylthioadenosine as substrate assessed as inhibition constant for slow onset inhibition of enzyme-inhibitor complex...


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50247151
PNG
(7-(((3R,4S)-3-hydroxy-4-(methylthiomethyl)pyrrolid...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C13H18N4O2S/c1-20-6-9-4-17(5-10(9)18)3-8-2-14-12-11(8)15-7-16-13(12)19/h2,7,9-10,14,18H,3-6H2,1H3,(H,15,16,19)/t9-,10+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PNP using inosine as substrate by xanthine oxidase coupling enzyme assay


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O |r|
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.530n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of human MTAP using methylthioadenosine as substrate by xanthine oxidase coupling enzyme assay


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50247151
PNG
(7-(((3R,4S)-3-hydroxy-4-(methylthiomethyl)pyrrolid...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C13H18N4O2S/c1-20-6-9-4-17(5-10(9)18)3-8-2-14-12-11(8)15-7-16-13(12)19/h2,7,9-10,14,18H,3-6H2,1H3,(H,15,16,19)/t9-,10+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum PNP using inosine as substrate assessed as inhibition constant for slow onset inhibition of enzyme-in...


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase


(Escherichia coli)
BDBM50116357
PNG
(CHEMBL3604360)
Show SMILES CSC[C@@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O |r|
Show InChI InChI=1/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/s2
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4.5n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL-21 DE3 using methylthioadenosine as substrate by xanthine oxidase co...


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50247151
PNG
(7-(((3R,4S)-3-hydroxy-4-(methylthiomethyl)pyrrolid...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C13H18N4O2S/c1-20-6-9-4-17(5-10(9)18)3-8-2-14-12-11(8)15-7-16-13(12)19/h2,7,9-10,14,18H,3-6H2,1H3,(H,15,16,19)/t9-,10+/m1/s1
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11n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum PNP using inosine as substrate by xanthine oxidase coupling enzyme assay


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50116358
PNG
(CHEMBL3604359)
Show SMILES CSC[C@@H]1CN(Cc2c[nH]c3c(O)ncnc23)C[C@H]1O |r|
Show InChI InChI=1/C13H18N4O2S/c1-20-6-9-4-17(5-10(9)18)3-8-2-14-12-11(8)15-7-16-13(12)19/h2,7,9-10,14,18H,3-6H2,1H3,(H,15,16,19)/t9-,10+/s2
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84n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PNP using inosine as substrate assessed as inhibition constant for slow onset inhibition of enzyme-inhibitor complex ...


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50116358
PNG
(CHEMBL3604359)
Show SMILES CSC[C@@H]1CN(Cc2c[nH]c3c(O)ncnc23)C[C@H]1O |r|
Show InChI InChI=1/C13H18N4O2S/c1-20-6-9-4-17(5-10(9)18)3-8-2-14-12-11(8)15-7-16-13(12)19/h2,7,9-10,14,18H,3-6H2,1H3,(H,15,16,19)/t9-,10+/s2
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93n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum PNP using inosine as substrate assessed as inhibition constant for slow onset inhibition of enzyme-in...


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50116358
PNG
(CHEMBL3604359)
Show SMILES CSC[C@@H]1CN(Cc2c[nH]c3c(O)ncnc23)C[C@H]1O |r|
Show InChI InChI=1/C13H18N4O2S/c1-20-6-9-4-17(5-10(9)18)3-8-2-14-12-11(8)15-7-16-13(12)19/h2,7,9-10,14,18H,3-6H2,1H3,(H,15,16,19)/t9-,10+/s2
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110n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PNP using inosine as substrate by xanthine oxidase coupling enzyme assay


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50116358
PNG
(CHEMBL3604359)
Show SMILES CSC[C@@H]1CN(Cc2c[nH]c3c(O)ncnc23)C[C@H]1O |r|
Show InChI InChI=1/C13H18N4O2S/c1-20-6-9-4-17(5-10(9)18)3-8-2-14-12-11(8)15-7-16-13(12)19/h2,7,9-10,14,18H,3-6H2,1H3,(H,15,16,19)/t9-,10+/s2
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298n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum PNP using inosine as substrate by xanthine oxidase coupling enzyme assay


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50116357
PNG
(CHEMBL3604360)
Show SMILES CSC[C@@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@H]1O |r|
Show InChI InChI=1/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/s2
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750n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of human MTAP using methylthioadenosine as substrate by xanthine oxidase coupling enzyme assay


Bioorg Med Chem 23: 5326-33 (2015)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%