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Compile Data Set for Download or QSAR

Found 117 hits with Last Name = 'woolhouse' and Initial = 'ad'   
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
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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0.0900n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390240
PNG
(CHEMBL1195586)
Show SMILES CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H17N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-11,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,8+,10-,11+/m1/s1
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1n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293089
PNG
(2-Amino-7-{[(1,3-dihydroxypropan-2-yl)amino]methyl...)
Show SMILES Nc1nc2c(CNC(CO)CO)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C10H15N5O3/c11-10-14-7-5(1-12-6(3-16)4-17)2-13-8(7)9(18)15-10/h2,6,12-13,16-17H,1,3-4H2,(H3,11,14,15,18)
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2.10n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293090
PNG
(2-Amino-7-({[(2R,3S)-1,3,4-trihydroxybutan-2-yl]am...)
Show SMILES Nc1nc2c(CN[C@H](CO)[C@H](O)CO)c[nH]c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C11H17N5O4/c12-11-15-8-5(2-14-9(8)10(20)16-11)1-13-6(3-17)7(19)4-18/h2,6-7,13-14,17-19H,1,3-4H2,(H3,12,15,16,20)/t6-,7-/m1/s1
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3.40n/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
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390242
PNG
(CHEMBL2070308)
Show SMILES CSC[C@@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(4-17)13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)/t8-/m1/s1
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4.40n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50246593
PNG
(7-((1,3-dihydroxypropan-2-ylamino)methyl)-3H-pyrro...)
Show SMILES OCC(CO)NCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C10H14N4O3/c15-3-7(4-16)11-1-6-2-12-9-8(6)13-5-14-10(9)17/h2,5,7,11-12,15-16H,1,3-4H2,(H,13,14,17)
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5.20n/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)
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390245
PNG
(CHEMBL2070311)
Show SMILES CSC[C@@H](O)[C@@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9-/m1/s1
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5.20n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293087
PNG
(2-amino-7-(((3R,4R)-3-hydroxy-4-(hydroxymethyl)pyr...)
Show SMILES Nc1nc2c(CN3C[C@H](O)[C@@H](CO)C3)c[nH]c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C12H17N5O3/c13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17/h1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20)/t7-,8+/m1/s1
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7n/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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8.5n/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))
BDBM50293091
PNG
(7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL...)
Show SMILES OC[C@@H](O)[C@@H](CO)NCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8-/m1/s1
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8.60n/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)
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390244
PNG
(CHEMBL2070310)
Show SMILES CSCC(CO)CNCc1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H19N5OS/c1-19-6-8(5-18)2-14-3-9-4-15-11-10(9)16-7-17-12(11)13/h4,7-8,14-15,18H,2-3,5-6H2,1H3,(H2,13,16,17)
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10n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390255
PNG
(CHEMBL2070405)
Show SMILES CSC[C@@H](CN(C)Cc1c[nH]c2c(N)ncnc12)[C@@H](O)CO |r|
Show InChI InChI=1S/C14H23N5O2S/c1-19(5-10(7-22-2)11(21)6-20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20-21H,4-7H2,1-2H3,(H2,15,17,18)/t10-,11+/m1/s1
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12n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390241
PNG
(CHEMBL2070307)
Show SMILES CSCC(CO)NCc1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(4-17)13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)
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12n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390249
PNG
(CHEMBL2070402)
Show SMILES CSCC(CO)(CO)NCc1c[nH]c2c(N)ncnc12
Show InChI InChI=1S/C12H19N5O2S/c1-20-6-12(4-18,5-19)17-3-8-2-14-10-9(8)15-7-16-11(10)13/h2,7,14,17-19H,3-6H2,1H3,(H2,13,15,16)
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34n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390243
PNG
(CHEMBL2070309)
Show SMILES CSC[C@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(4-17)13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)/t8-/m0/s1
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34n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390251
PNG
(CHEMBL2070404)
Show SMILES CSC[C@@H](C[NH2+]Cc1c[nH]c2c(N)ncnc12)[C@@H](O)CO |r|
Show InChI InChI=1S/C13H21N5O2S/c1-21-6-9(10(20)5-19)3-15-2-8-4-16-12-11(8)17-7-18-13(12)14/h4,7,9-10,15-16,19-20H,2-3,5-6H2,1H3,(H2,14,17,18)/p+1/t9-,10+/m1/s1
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34n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390248
PNG
(CHEMBL2070401)
Show SMILES CSC[C@@H](O)[C@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9+/m0/s1
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34n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293086
PNG
((1S)-1,4-dideoxy-1,4-imino-1-(9-deazaguanin-9-yl)-...)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1
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42n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50195587
PNG
(1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-...)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
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56n/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
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390246
PNG
(CHEMBL2070312)
Show SMILES CSC[C@H](O)[C@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9-/m0/s1
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87n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390247
PNG
(CHEMBL2070400)
Show SMILES CSC[C@H](O)[C@@H](CO)NCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9+/m1/s1
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87n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390252
PNG
(CHEMBL2070406)
Show SMILES CSC[C@H](O)[C@@H](CO)CN(C)Cc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C14H23N5O2S/c1-19(5-10(6-20)11(21)7-22-2)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20-21H,4-7H2,1-2H3,(H2,15,17,18)/t10-,11+/m1/s1
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105n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390254
PNG
(CHEMBL2070408)
Show SMILES CSC[C@H](CO)N[C@H](CO)c1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C12H19N5O2S/c1-20-5-7(3-18)17-9(4-19)8-2-14-11-10(8)15-6-16-12(11)13/h2,6-7,9,14,17-19H,3-5H2,1H3,(H2,13,15,16)/t7-,9+/m0/s1
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130n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293060
PNG
(7-{(1S)-1-[(1,3-Dihydroxypropan-2-yl)amino]-2-hydr...)
Show SMILES OCC(CO)N[C@H](CO)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H16N4O4/c16-2-6(3-17)15-8(4-18)7-1-12-10-9(7)13-5-14-11(10)19/h1,5-6,8,12,15-18H,2-4H2,(H,13,14,19)/t8-/m1/s1
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210n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM22103
PNG
(7-{[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl}-3H...)
Show SMILES OCC1(CO)CN(Cc2c[nH]c3c2nc[nH]c3=O)C1
Show InChI InChI=1S/C12H16N4O3/c17-5-12(6-18)3-16(4-12)2-8-1-13-10-9(8)14-7-15-11(10)19/h1,7,13,17-18H,2-6H2,(H,14,15,19)
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229n/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
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390253
PNG
(CHEMBL2070407)
Show SMILES CSC[C@H](O)[C@@H](O)CN(C)Cc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C13H21N5O2S/c1-18(5-9(19)10(20)6-21-2)4-8-3-15-12-11(8)16-7-17-13(12)14/h3,7,9-10,15,19-20H,4-6H2,1-2H3,(H2,14,16,17)/t9-,10-/m0/s1
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368n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50247158
PNG
(7-(((3S,4S)-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+/m0/s1
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380n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293061
PNG
(2-Amino-7-({[1,3-dihydroxy-2-(hydroxymethyl)propan...)
Show SMILES Nc1nc2c(CNC(CO)(CO)CO)c[nH]c2c(=O)[nH]1
Show InChI InChI=1S/C11H17N5O4/c12-10-15-7-6(1-13-8(7)9(20)16-10)2-14-11(3-17,4-18)5-19/h1,13-14,17-19H,2-5H2,(H3,12,15,16,20)
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400n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293062
PNG
(7-{[(1,3-Dihydroxypropan-2-yl)(methyl)amino]methyl...)
Show SMILES CN(Cc1c[nH]c2c1nc[nH]c2=O)C(CO)CO
Show InChI InChI=1S/C11H16N4O3/c1-15(8(4-16)5-17)3-7-2-12-10-9(7)13-6-14-11(10)18/h2,6,8,12,16-17H,3-5H2,1H3,(H,13,14,18)
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430n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293063
PNG
(7-{[(1,3-Dihydroxypropan-2-yl)(2-hydroxyethyl)amin...)
Show SMILES OCCN(Cc1c[nH]c2c1nc[nH]c2=O)C(CO)CO
Show InChI InChI=1S/C12H18N4O4/c17-2-1-16(9(5-18)6-19)4-8-3-13-11-10(8)14-7-15-12(11)20/h3,7,9,13,17-19H,1-2,4-6H2,(H,14,15,20)
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469n/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
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50390250
PNG
(CHEMBL2070403)
Show SMILES CSC[C@@H](O)CNCc1c[nH]c2c(N)ncnc12 |r|
Show InChI InChI=1S/C11H17N5OS/c1-18-5-8(17)4-13-2-7-3-14-10-9(7)15-6-16-11(10)12/h3,6,8,13-14,17H,2,4-5H2,1H3,(H2,12,15,16)/t8-/m0/s1
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602n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorolysis/hydrolysis


Bioorg Med Chem 20: 5181-7 (2012)


Article DOI: 10.1016/j.bmc.2012.07.006
BindingDB Entry DOI: 10.7270/Q2XG9S6F
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293064
PNG
(7-({[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]am...)
Show SMILES OCC(CO)(CO)NCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C11H16N4O4/c16-3-11(4-17,5-18)15-2-7-1-12-9-8(7)13-6-14-10(9)19/h1,6,12,15-18H,2-5H2,(H,13,14,19)
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620n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293066
PNG
(3-((4-Hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)meth...)
Show SMILES OCCCNCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C10H14N4O2/c15-3-1-2-11-4-7-5-12-9-8(7)13-6-14-10(9)16/h5-6,11-12,15H,1-4H2,(H,13,14,16)
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780n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293065
PNG
(7-({[(2R/S,3R/S)-3,4-Dihydroxy-2-(hydroxymethyl)bu...)
Show SMILES OCC(O)C(CO)NCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)
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780n/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))
BDBM50293067
PNG
(7-({[(2S,3R)-1,3,4-Trihydroxybutan-2-yl]amino}meth...)
Show SMILES OC[C@H](O)[C@H](CO)NCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8-/m0/s1
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1.00E+3n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293068
PNG
(7-{[(2-Hydroxyethyl)amino]methyl}-3,5-dihydro-4H-p...)
Show SMILES OCCNCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C9H12N4O2/c14-2-1-10-3-6-4-11-8-7(6)12-5-13-9(8)15/h4-5,10-11,14H,1-3H2,(H,12,13,15)
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1.10E+3n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293069
PNG
(7-{[Bis(2-hydroxyethyl)amino]methyl}-3,5-dihydro-4...)
Show SMILES OCCN(CCO)Cc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C11H16N4O3/c16-3-1-15(2-4-17)6-8-5-12-10-9(8)13-7-14-11(10)18/h5,7,12,16-17H,1-4,6H2,(H,13,14,18)
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1.30E+3n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293070
PNG
(7-({[3-Hydroxy-2-(hydroxymethyl)propyl](methyl)ami...)
Show SMILES CN(CC(CO)CO)Cc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C12H18N4O3/c1-16(3-8(5-17)6-18)4-9-2-13-11-10(9)14-7-15-12(11)19/h2,7-8,13,17-18H,3-6H2,1H3,(H,14,15,19)
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3.70E+3n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293071
PNG
(7-({[(2S)-2,3-Dihydroxypropyl]amino}methyl)-3,5-di...)
Show SMILES OC[C@@H](O)CNCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C10H14N4O3/c15-4-7(16)3-11-1-6-2-12-9-8(6)13-5-14-10(9)17/h2,5,7,11-12,15-16H,1,3-4H2,(H,13,14,17)/t7-/m0/s1
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4.20E+3n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293072
PNG
(7-({[(2R,3R)-1,3,4-Trihydroxybutan-2-yl]amino}meth...)
Show SMILES OC[C@H](O)[C@@H](CO)NCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8+/m1/s1
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4.30E+3n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293073
PNG
(7-({[(2S,3S)-1,3,4-Trihydroxybutan-2-yl]amino}meth...)
Show SMILES OC[C@@H](O)[C@H](CO)NCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8+/m0/s1
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5.20E+3n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293074
PNG
(7-({Methyl[(2R,3S)-1,3,4-trihydroxybutan-2-yl]amin...)
Show SMILES CN(Cc1c[nH]c2c1nc[nH]c2=O)[C@H](CO)[C@H](O)CO |r|
Show InChI InChI=1S/C12H18N4O4/c1-16(8(4-17)9(19)5-18)3-7-2-13-11-10(7)14-6-15-12(11)20/h2,6,8-9,13,17-19H,3-5H2,1H3,(H,14,15,20)/t8-,9-/m1/s1
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7.50E+3n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293088
PNG
(7-((2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)py...)
Show SMILES OC[C@@H]1N[C@@H]([C@@H](O)[C@H]1O)c1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m0/s1
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1.20E+4n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293075
PNG
(7-({[3-Hydroxy-2-(hydroxymethyl)propyl]amino}methy...)
Show SMILES OCC(CO)CNCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C11H16N4O3/c16-4-7(5-17)1-12-2-8-3-13-10-9(8)14-6-15-11(10)18/h3,6-7,12-13,16-17H,1-2,4-5H2,(H,14,15,18)
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1.41E+4n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293076
PNG
(7-({[(2R)-2,3-Dihydroxypropyl]amino}methyl)-3,5-di...)
Show SMILES OC[C@H](O)CNCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C10H14N4O3/c15-4-7(16)3-11-1-6-2-12-9-8(6)13-5-14-10(9)17/h2,5,7,11-12,15-16H,1,3-4H2,(H,13,14,17)/t7-/m1/s1
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1.49E+4n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293077
PNG
(7-{[(4-Hydroxybutyl)amino]methyl}-3,5-dihydro-4H-p...)
Show SMILES OCCCCNCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C11H16N4O2/c16-4-2-1-3-12-5-8-6-13-10-9(8)14-7-15-11(10)17/h6-7,12-13,16H,1-5H2,(H,14,15,17)
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2.50E+4n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293078
PNG
(7-({[(2S,3R)-2,3,4-Trihydroxybutyl]amino}methyl)-3...)
Show SMILES OC[C@@H](O)[C@@H](O)CNCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H16N4O4/c16-4-8(18)7(17)3-12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8+/m0/s1
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3.10E+4n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293078
PNG
(7-({[(2S,3R)-2,3,4-Trihydroxybutyl]amino}methyl)-3...)
Show SMILES OC[C@@H](O)[C@@H](O)CNCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C11H16N4O4/c16-4-8(18)7(17)3-12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8+/m0/s1
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8.40E+4n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293079
PNG
(7-({[(2S)-2,3-Dihydroxypropyl](2-hydroxyethyl)amin...)
Show SMILES OCCN(C[C@@H](O)CO)Cc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C12H18N4O4/c17-2-1-16(5-9(19)6-18)4-8-3-13-11-10(8)14-7-15-12(11)20/h3,7,9,13,17-19H,1-2,4-6H2,(H,14,15,20)/t9-/m1/s1
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9.60E+4n/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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293080
PNG
(7-{[(2-Hydroxyethyl)(3-hydroxypropyl)amino]methyl}...)
Show SMILES OCCCN(CCO)Cc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C12H18N4O3/c17-4-1-2-16(3-5-18)7-9-6-13-11-10(9)14-8-15-12(11)19/h6,8,13,17-18H,1-5,7H2,(H,14,15,19)
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1.20E+5n/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
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