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Compile Data Set for Download or QSAR

Found 15 hits of ki for monomerid = 22109   
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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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0.00900n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human PNP by xanthine-oxidase coupled assay


J Med Chem 52: 1126-43 (2009)


Article DOI: 10.1021/jm801421q
BindingDB Entry DOI: 10.7270/Q2QR4Z18
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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0.0107n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine of Yeshiva University

Curated by ChEMBL


Assay Description
Equilibrium binding affinity to wild type human PNP


Bioorg Med Chem Lett 18: 5900-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.047
BindingDB Entry DOI: 10.7270/Q2SX6F4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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0.0110n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase by xanthine-oxidase coupled assay


J Med Chem 51: 5880-4 (2008)


Article DOI: 10.1021/jm800792b
BindingDB Entry DOI: 10.7270/Q2VQ32H9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Dissociation constant against Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged PNP assessed as equilibrium dissociation constant by measuring reduction in uric acid formation by spectrophotometric ...


J Med Chem 62: 8365-8391 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00182
BindingDB Entry DOI: 10.7270/Q2T1571N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Plasmodium falciparum)
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assay


J Med Chem 51: 5880-4 (2008)


Article DOI: 10.1021/jm800792b
BindingDB Entry DOI: 10.7270/Q2VQ32H9
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Plasmodium falciparum)
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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0.5 -52.6n/an/an/an/an/a7.722



Industrial Research Limited



Assay Description
PNP activity was monitored by absorbance change in a coupled assay. In the assay, inosine was converted to hypoxanthine, and then hypoxanthine was co...


J Med Chem 51: 948-56 (2008)


Article DOI: 10.1021/jm701265n
BindingDB Entry DOI: 10.7270/Q2QC01T3
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Plasmodium falciparum)
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum His-tagged PNP expressed in Escherichia coli assessed as inhibitor constant for enzyme-inhibitor complex formatio...


J Med Chem 62: 8365-8391 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00182
BindingDB Entry DOI: 10.7270/Q2T1571N
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Bos taurus (bovine))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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1 -50.9n/an/an/an/an/a7.722



Industrial Research Limited



Assay Description
PNP activity was monitored by absorbance change in a coupled assay. In the assay, inosine was converted to hypoxanthine, and then hypoxanthine was co...


J Med Chem 51: 948-56 (2008)


Article DOI: 10.1021/jm701265n
BindingDB Entry DOI: 10.7270/Q2QC01T3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assay


J Med Chem 51: 5880-4 (2008)


Article DOI: 10.1021/jm800792b
BindingDB Entry DOI: 10.7270/Q2VQ32H9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Binding affinity towards Human Purine Nucleoside Phosphorylase was reported


J Med Chem 46: 5271-6 (2003)


Article DOI: 10.1021/jm030305z
BindingDB Entry DOI: 10.7270/Q23N2449
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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1.10 -50.6n/an/an/an/an/a7.722



Industrial Research Limited



Assay Description
PNP activity was monitored by absorbance change in a coupled assay. In the assay, inosine was converted to hypoxanthine, and then hypoxanthine was co...


J Med Chem 51: 948-56 (2008)


Article DOI: 10.1021/jm701265n
BindingDB Entry DOI: 10.7270/Q2QC01T3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Universit£ Montpellier

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged PNP assessed as inhibitor constant for enzyme-inhibitor complex formation by measuring reduction in uric acid formatio...


J Med Chem 62: 8365-8391 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00182
BindingDB Entry DOI: 10.7270/Q2T1571N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



West China Hospital of Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human PNP


Eur J Med Chem 166: 186-196 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.043
BindingDB Entry DOI: 10.7270/Q20C50BS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22109
PNG
(7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-...)
Show SMILES OC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O |r|
Show InChI InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Albert Einstein College of Medicine of Yeshiva University

Curated by ChEMBL


Assay Description
Initial binding affinity to wild type human PNP


Bioorg Med Chem Lett 18: 5900-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.047
BindingDB Entry DOI: 10.7270/Q2SX6F4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)