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Compile Data Set for Download or QSAR

Found 313 hits with Last Name = 'furneaux' and Initial = 'rh'   
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))
BDBM50135920
PNG
(2-Amino-7-(3-hydroxy-4-hydroxymethyl-pyrrolidin-1-...)
Show SMILES Nc1nc2c(CN3CC(O)[C@@H](CO)C3)c[nH]c2c(=O)[nH]1
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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0.00680n/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
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170092
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1/C18H22ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,18,21,25H,6-9,20H2,(H,22,23)
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0.0100n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
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
Show InChI InChI=1/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+/s2
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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 (PNP)


(Bos taurus (bovine))
BDBM50122726
PNG
(2-Hydroxymethyl-5-(4-hydroxy-5H-pyrrolo[3,2-d]pyri...)
Show SMILES OC[C@H]1NC([C@@H](O)[C@H]1O)c1c[nH]c2c1nc[nH]c2=O
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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0.0230n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against bovine purine nucleoside phosphorylase(PNP)


J Med Chem 46: 155-60 (2002)


Article DOI: 10.1021/jm0203332
BindingDB Entry DOI: 10.7270/Q2DF6QJZ
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
Show InChI InChI=1/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+/s2
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0.0290n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human purine nucleoside phosphorylase(PNP)


J Med Chem 46: 155-60 (2002)


Article DOI: 10.1021/jm0203332
BindingDB Entry DOI: 10.7270/Q2DF6QJZ
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Bos taurus (bovine))
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
Show InChI InChI=1/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+/s2
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0.0300n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against bovine purine nucleoside phosphorylase(PNP)


J Med Chem 46: 155-60 (2002)


Article DOI: 10.1021/jm0203332
BindingDB Entry DOI: 10.7270/Q2DF6QJZ
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170082
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCSCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1/C14H23N5OS/c1-2-21-7-10-5-19(6-11(10)20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,14,16,20H,2,4-7,15H2,1H3,(H,17,18)
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0.0340n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
S-methyl-5'-thioinosine phosphorylase (MTIP)


(Pseudomonas aeruginosa)
BDBM218675
PNG
(US9290501, PT-ImmH)
Show SMILES OC1[C@@H](CSc2ccccc2)NC(Cc2c[nH]c3c2nc[nH]c3=O)C1O
Show InChI InChI=1/C18H20N4O3S/c23-16-12(6-10-7-19-15-14(10)20-9-21-18(15)25)22-13(17(16)24)8-26-11-4-2-1-3-5-11/h1-5,7,9,12-13,16-17,19,22-24H,6,8H2,(H,20,21,25)/t12?,13-,16?,17?/s2
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US Patent
0.0350 -59.7n/an/an/an/an/a7.425



Albert Einstein College of Medicine, Inc

US Patent


Assay Description
Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM ...


US Patent US9290501 (2016)


BindingDB Entry DOI: 10.7270/Q2639NKD
More data for this
Ligand-Target Pair
S-methyl-5'-thioinosine phosphorylase (MTIP)


(Pseudomonas aeruginosa)
BDBM50247150
PNG
(5'-phenylthio-ImmH | CHEMBL474328 | US9290501, (B))
Show SMILES O[C@@H]1[C@@H](CSc2ccccc2)N[C@H]([C@@H]1O)c1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1/C17H18N4O3S/c22-15-11(7-25-9-4-2-1-3-5-9)21-13(16(15)23)10-6-18-14-12(10)19-8-20-17(14)24/h1-6,8,11,13,15-16,18,21-23H,7H2,(H,19,20,24)/t11-,13+,15-,16+/s2
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0.0350 -59.7n/an/an/an/an/a7.425



Albert Einstein College of Medicine, Inc

US Patent


Assay Description
Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM ...


US Patent US9290501 (2016)


BindingDB Entry DOI: 10.7270/Q2639NKD
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
Show InChI InChI=1/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+/s2
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0.0420n/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
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
Show InChI InChI=1/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+/s2
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0.0420n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Bos taurus (bovine))
BDBM50422435
PNG
(CHEMBL2311112)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c1nc[nH]c2=O
Show InChI InChI=1S/C10H13N5O4/c16-1-3-8(17)9(18)6(13-3)5-4-7(15-14-5)10(19)12-2-11-4/h2-3,6,8-9,13,16-18H,1H2,(H,14,15)(H,11,12,19)/t3-,6+,8-,9+/m1/s1
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0.0420n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against bovine purine nucleoside phosphorylase(PNP)


J Med Chem 46: 155-60 (2002)


Article DOI: 10.1021/jm0203332
BindingDB Entry DOI: 10.7270/Q2DF6QJZ
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))
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
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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0.0480 -58.3n/an/an/an/an/a7.022



Industrial Research Limited



Assay Description
Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293...


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))
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
Show InChI InChI=1/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+/s2
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0.0560n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhbitory activity of compound against human purine nucleoside phosphorylase (PNP)


J Med Chem 47: 3275-81 (2004)


Article DOI: 10.1021/jm0306475
BindingDB Entry DOI: 10.7270/Q2PZ59J8
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
Show InChI InChI=1/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+/s2
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0.0560n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
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
Show InChI InChI=1/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+/s2
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0.0560n/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
Purine Nucleoside Phosphorylase (PNP)


(Bos taurus (bovine))
BDBM50122724
PNG
(4-Amino-5-(3,4-dihydroxy-5-hydroxymethyl-pyrrolidi...)
Show SMILES NC(=O)c1[nH]nc(C2N[C@H](CO)[C@H](O)[C@@H]2O)c1N
Show InChI InChI=1S/C9H15N5O4/c10-3-4(13-14-5(3)9(11)18)6-8(17)7(16)2(1-15)12-6/h2,6-8,12,15-17H,1,10H2,(H2,11,18)(H,13,14)/t2-,6?,7+,8-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against bovine purine nucleoside phosphorylase(PNP)


J Med Chem 46: 155-60 (2002)


Article DOI: 10.1021/jm0203332
BindingDB Entry DOI: 10.7270/Q2DF6QJZ
More data for this
Ligand-Target Pair
S-methyl-5'-thioinosine phosphorylase (MTIP)


(Pseudomonas aeruginosa)
BDBM218673
PNG
(US9290501, PrT-DADMe-ImmH)
Show SMILES CCCSC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)CC1O
Show InChI InChI=1/C15H22N4O2S/c1-2-3-22-8-11-6-19(7-12(11)20)5-10-4-16-14-13(10)17-9-18-15(14)21/h4,9,11-12,16,20H,2-3,5-8H2,1H3,(H,17,18,21)/t11-,12?/s2
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US Patent
0.0720 -57.9n/an/an/an/an/a7.425



Albert Einstein College of Medicine, Inc

US Patent


Assay Description
Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM ...


US Patent US9290501 (2016)


BindingDB Entry DOI: 10.7270/Q2639NKD
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50122726
PNG
(2-Hydroxymethyl-5-(4-hydroxy-5H-pyrrolo[3,2-d]pyri...)
Show SMILES OC[C@H]1NC([C@@H](O)[C@H]1O)c1c[nH]c2c1nc[nH]c2=O
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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0.0720n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human purine nucleoside phosphorylase(PNP)


J Med Chem 46: 155-60 (2002)


Article DOI: 10.1021/jm0203332
BindingDB Entry DOI: 10.7270/Q2DF6QJZ
More data for this
Ligand-Target Pair
S-methyl-5'-thioinosine phosphorylase (MTIP)


(Pseudomonas aeruginosa)
BDBM50247149
PNG
(5'-Methylthio-ImmH | CHEMBL473929 | US9290501, (A))
Show SMILES CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/t6-,8+,10-,11+/s2
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US Patent
0.0760 -57.8n/an/an/an/an/a7.425



Albert Einstein College of Medicine, Inc

US Patent


Assay Description
Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM ...


US Patent US9290501 (2016)


BindingDB Entry DOI: 10.7270/Q2639NKD
More data for this
Ligand-Target Pair
S-methyl-5'-thioinosine phosphorylase (MTIP)


(Pseudomonas aeruginosa)
BDBM218674
PNG
(US9290501, MT-ImmH)
Show SMILES CSC[C@H]1NC(Cc2c[nH]c3c2nc[nH]c3=O)C(O)C1O
Show InChI InChI=1/C13H18N4O3S/c1-21-4-8-12(19)11(18)7(17-8)2-6-3-14-10-9(6)15-5-16-13(10)20/h3,5,7-8,11-12,14,17-19H,2,4H2,1H3,(H,15,16,20)/t7?,8-,11?,12?/s2
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US Patent
0.0760 -57.8n/an/an/an/an/a7.425



Albert Einstein College of Medicine, Inc

US Patent


Assay Description
Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM ...


US Patent US9290501 (2016)


BindingDB Entry DOI: 10.7270/Q2639NKD
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170089
PNG
(1-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)-...)
Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)CC1O
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)
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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 as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50122724
PNG
(4-Amino-5-(3,4-dihydroxy-5-hydroxymethyl-pyrrolidi...)
Show SMILES NC(=O)c1[nH]nc(C2N[C@H](CO)[C@H](O)[C@@H]2O)c1N
Show InChI InChI=1S/C9H15N5O4/c10-3-4(13-14-5(3)9(11)18)6-8(17)7(16)2(1-15)12-6/h2,6-8,12,15-17H,1,10H2,(H2,11,18)(H,13,14)/t2-,6?,7+,8-/m1/s1
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0.0960n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human purine nucleoside phosphorylase(PNP)


J Med Chem 46: 155-60 (2002)


Article DOI: 10.1021/jm0203332
BindingDB Entry DOI: 10.7270/Q2DF6QJZ
More data for this
Ligand-Target Pair
S-methyl-5'-thioinosine phosphorylase (MTIP)


(Pseudomonas aeruginosa)
BDBM50246594
PNG
((+/-)-7-((1-hydroxy-3-(methylthio)propan-2-ylamino...)
Show SMILES CSCC(CO)NCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1/C11H16N4O2S/c1-18-5-8(4-16)12-2-7-3-13-10-9(7)14-6-15-11(10)17/h3,6,8,12-13,16H,2,4-5H2,1H3,(H,14,15,17)
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US Patent
0.0960 -57.2n/an/an/an/an/a7.425



Albert Einstein College of Medicine, Inc

US Patent


Assay Description
Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM ...


US Patent US9290501 (2016)


BindingDB Entry DOI: 10.7270/Q2639NKD
More data for this
Ligand-Target Pair
S-methyl-5'-thioinosine phosphorylase (MTIP)


(Pseudomonas aeruginosa)
BDBM50246594
PNG
((+/-)-7-((1-hydroxy-3-(methylthio)propan-2-ylamino...)
Show SMILES CSCC(CO)NCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1/C11H16N4O2S/c1-18-5-8(4-16)12-2-7-3-13-10-9(7)14-6-15-11(10)17/h3,6,8,12-13,16H,2,4-5H2,1H3,(H,14,15,17)
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0.0960 -57.2n/an/an/an/an/a7.425



Albert Einstein College of Medicine, Inc

US Patent


Assay Description
Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM ...


US Patent US9290501 (2016)


BindingDB Entry DOI: 10.7270/Q2639NKD
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50422435
PNG
(CHEMBL2311112)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c1nc[nH]c2=O
Show InChI InChI=1S/C10H13N5O4/c16-1-3-8(17)9(18)6(13-3)5-4-7(15-14-5)10(19)12-2-11-4/h2-3,6,8-9,13,16-18H,1H2,(H,14,15)(H,11,12,19)/t3-,6+,8-,9+/m1/s1
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0.104n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human purine nucleoside phosphorylase(PNP)


J Med Chem 46: 155-60 (2002)


Article DOI: 10.1021/jm0203332
BindingDB Entry DOI: 10.7270/Q2DF6QJZ
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170086
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCCCSCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1/C16H27N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,16,18,22H,2-4,6-9,17H2,1H3,(H,19,20)
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0.110n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170095
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCCSCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1/C15H25N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h4,9,11-12,15,17,21H,2-3,5-8,16H2,1H3,(H,18,19)
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0.120n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170091
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccncc4)C3)c[nH]c12
Show InChI InChI=1/C17H22N6OS/c18-17-16-15(21-10-22-17)11(5-20-16)6-23-7-12(14(24)8-23)9-25-13-1-3-19-4-2-13/h1-5,10,12,14,17,20,24H,6-9,18H2,(H,21,22)
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0.160n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170098
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccc(F)cc4)C3)c[nH]c12
Show InChI InChI=1/C18H22FN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,18,21,25H,6-9,20H2,(H,22,23)
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0.160n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50135920
PNG
(2-Amino-7-(3-hydroxy-4-hydroxymethyl-pyrrolidin-1-...)
Show SMILES Nc1nc2c(CN3CC(O)[C@@H](CO)C3)c[nH]c2c(=O)[nH]1
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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0.163n/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
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM36496
PNG
(CHEMBL552894 | ImmA-pClPh)
Show SMILES Nc1ncnc2c(c[nH]c12)C1NC(CSc2ccc(Cl)cc2)C(O)C1O
Show InChI InChI=1/C17H18ClN5O2S/c18-8-1-3-9(4-2-8)26-6-11-15(24)16(25)13(23-11)10-5-20-14-12(10)21-7-22-17(14)19/h1-5,7,11,13,15-16,20,23-25H,6H2,(H2,19,21,22)
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0.166n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


J Med Chem 47: 3275-81 (2004)


Article DOI: 10.1021/jm0306475
BindingDB Entry DOI: 10.7270/Q2PZ59J8
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170083
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccccc4)C3)c[nH]c12
Show InChI InChI=1/C18H23N5OS/c19-18-17-16(21-11-22-18)12(6-20-17)7-23-8-13(15(24)9-23)10-25-14-4-2-1-3-5-14/h1-6,11,13,15,18,20,24H,7-10,19H2,(H,21,22)
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0.170n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50422435
PNG
(CHEMBL2311112)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c1nc[nH]c2=O
Show InChI InChI=1S/C10H13N5O4/c16-1-3-8(17)9(18)6(13-3)5-4-7(15-14-5)10(19)12-2-11-4/h2-3,6,8-9,13,16-18H,1H2,(H,14,15)(H,11,12,19)/t3-,6+,8-,9+/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50422435
PNG
(CHEMBL2311112)
Show SMILES OC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c1nc[nH]c2=O
Show InChI InChI=1S/C10H13N5O4/c16-1-3-8(17)9(18)6(13-3)5-4-7(15-14-5)10(19)12-2-11-4/h2-3,6,8-9,13,16-18H,1H2,(H,14,15)(H,11,12,19)/t3-,6+,8-,9+/m1/s1
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0.180n/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
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50148131
PNG
(2-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-prop...)
Show SMILES CCCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1/C14H21N5O2S/c1-2-3-22-5-8-12(20)13(21)10(19-8)7-4-16-11-9(7)17-6-18-14(11)15/h4,6,8,10,12-13,16,19-21H,2-3,5H2,1H3,(H2,15,17,18)
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0.214n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


J Med Chem 47: 3275-81 (2004)


Article DOI: 10.1021/jm0306475
BindingDB Entry DOI: 10.7270/Q2PZ59J8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50370253
PNG
(CHEMBL114781)
Show SMILES Nc1nc2c(c[nH]c2c(=O)[nH]1)[C@H]1C[C@@H](O)[C@@H](CO)N1
Show InChI InChI=1S/C11H15N5O3/c12-11-15-8-4(2-13-9(8)10(19)16-11)5-1-7(18)6(3-17)14-5/h2,5-7,13-14,17-18H,1,3H2,(H3,12,15,16,19)/t5-,6-,7-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
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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0.229 -54.5n/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


(Homo sapiens (Human))
BDBM50370255
PNG
(CHEMBL115146)
Show SMILES OC[C@H]1N[C@H](C[C@H]1O)c1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C11H14N4O3/c16-3-7-8(17)1-6(15-7)5-2-12-10-9(5)13-4-14-11(10)18/h2,4,6-8,12,15-17H,1,3H2,(H,13,14,18)/t6-,7-,8-/m1/s1
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0.25n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human purine nucleoside phosphorylase; Initial rate.


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170097
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CC(C)SCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1/C15H25N5OS/c1-9(2)22-7-11-5-20(6-12(11)21)4-10-3-17-14-13(10)18-8-19-15(14)16/h3,8-9,11-12,15,17,21H,4-7,16H2,1-2H3,(H,18,19)
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0.260n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM36494
PNG
(CHEMBL554965 | ImmA-Et)
Show SMILES CCSCC1NC(C(O)C1O)c1c[nH]c2c(N)ncnc12
Show InChI InChI=1/C13H19N5O2S/c1-2-21-4-7-11(19)12(20)9(18-7)6-3-15-10-8(6)16-5-17-13(10)14/h3,5,7,9,11-12,15,18-20H,2,4H2,1H3,(H2,14,16,17)
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0.266n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant towards human 5'-methylthioadenosine phosphorylase


J Med Chem 47: 3275-81 (2004)


Article DOI: 10.1021/jm0306475
BindingDB Entry DOI: 10.7270/Q2PZ59J8
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170088
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4cccc(Cl)c4)C3)c[nH]c12
Show InChI InChI=1/C18H22ClN5OS/c19-13-2-1-3-14(4-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,18,21,25H,6-9,20H2,(H,22,23)
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0.270n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170086
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES CCCCSCC1CN(Cc2c[nH]c3C(N)NC=Nc23)CC1O
Show InChI InChI=1/C16H27N5OS/c1-2-3-4-23-9-12-7-21(8-13(12)22)6-11-5-18-15-14(11)19-10-20-16(15)17/h5,10,12-13,16,18,22H,2-4,6-9,17H2,1H3,(H,19,20)
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0.280n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
S-methyl-5'-thioinosine phosphorylase (MTIP)


(Pseudomonas aeruginosa)
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
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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US Patent
0.340 -54.0n/an/an/an/an/a7.425



Albert Einstein College of Medicine, Inc

US Patent


Assay Description
Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM ...


US Patent US9290501 (2016)


BindingDB Entry DOI: 10.7270/Q2639NKD
More data for this
Ligand-Target Pair
S-methyl-5'-thioinosine phosphorylase (MTIP)


(Pseudomonas aeruginosa)
BDBM218676
PNG
(US9290501, MT-DADMe-ImmH)
Show SMILES CSCC1CN(Cc2c[nH]c3c2nc[nH]c3=O)CC1O
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)
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US Patent
0.340 -54.0n/an/an/an/an/a7.425



Albert Einstein College of Medicine, Inc

US Patent


Assay Description
Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM ...


US Patent US9290501 (2016)


BindingDB Entry DOI: 10.7270/Q2639NKD
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170092
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSc4ccc(Cl)cc4)C3)c[nH]c12
Show InChI InChI=1/C18H22ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,18,21,25H,6-9,20H2,(H,22,23)
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0.360n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as initial dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
Methylthioadenosine Phosphorylase (MTAP)


(Homo sapiens (Human))
BDBM50170094
PNG
(1-(4-Amino-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-...)
Show SMILES NC1NC=Nc2c(CN3CC(O)C(CSC4CCCCC4)C3)c[nH]c12
Show InChI InChI=1/C18H29N5OS/c19-18-17-16(21-11-22-18)12(6-20-17)7-23-8-13(15(24)9-23)10-25-14-4-2-1-3-5-14/h6,11,13-15,18,20,24H,1-5,7-10,19H2,(H,21,22)
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0.370n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Inhibition of human MTAP as equilibrium dissociation constant


J Med Chem 48: 4679-89 (2005)


Article DOI: 10.1021/jm050269z
BindingDB Entry DOI: 10.7270/Q2FJ2HKR
More data for this
Ligand-Target Pair
S-methyl-5'-thioinosine phosphorylase (MTIP)


(Pseudomonas aeruginosa)
BDBM218673
PNG
(US9290501, PrT-DADMe-ImmH)
Show SMILES CCCSC[C@H]1CN(Cc2c[nH]c3c2nc[nH]c3=O)CC1O
Show InChI InChI=1/C15H22N4O2S/c1-2-3-22-8-11-6-19(7-12(11)20)5-10-4-16-14-13(10)17-9-18-15(14)21/h4,9,11-12,16,20H,2-3,5-8H2,1H3,(H,17,18,21)/t11-,12?/s2
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0.380 -53.8n/an/an/an/an/a7.425



Albert Einstein College of Medicine, Inc

US Patent


Assay Description
Assays for slow-onset inhibitors were carried out by adding 1 nM PaMTIP into reaction mixtures at 25 °C. containing 100 mM Hepes, pH 7.4, 100 mM ...


US Patent US9290501 (2016)


BindingDB Entry DOI: 10.7270/Q2639NKD
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50370251
PNG
(CHEMBL542455)
Show SMILES OC[C@H]1N[C@H](C(O)[C@H]1O)c1c(F)[nH]c2c1nc[nH]c2=O
Show InChI InChI=1/C11H13FN4O4/c12-10-4(5-7(16-10)11(20)14-2-13-5)6-9(19)8(18)3(1-17)15-6/h2-3,6,8-9,15-19H,1H2,(H,13,14,20)/t3-,6+,8+,9?/s2
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0.390n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


Assay Description
Equilibrium dissociation constant determined against human purine nucleoside phosphorylase (PNP) after slow-onset inhibition


J Med Chem 46: 3412-23 (2003)


Article DOI: 10.1021/jm030145r
BindingDB Entry DOI: 10.7270/Q2X92C29
More data for this
Ligand-Target Pair
Methylthioadenosine Nucleosidase(MTAN)


(Escherichia coli (strain K12))
BDBM22112
PNG
(7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl...)
Show SMILES CSCC1CN(Cc2c[nH]c3c(N)ncnc23)C1
Show InChI InChI=1S/C12H17N5S/c1-18-6-8-3-17(4-8)5-9-2-14-11-10(9)15-7-16-12(11)13/h2,7-8,14H,3-6H2,1H3,(H2,13,15,16)
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0.450 -52.8n/an/an/an/an/a7.022



Industrial Research Limited



Assay Description
Enzyme activity was monitored by absorbance change in the xanthine oxidase coupled assay, which measures the formation of 2,8-dihydroxyadenine at 293...


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 (docked)
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