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Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'kelly' and Initial = 'pm'   
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))
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
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)
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)
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
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
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
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))
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))
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))
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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293081
PNG
(7-({[(2R)-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-/m0/s1
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1.65E+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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293082
PNG
(7-({[(2S,3S,4R)-2,3,4,5-Tetrahydroxypentyl]amino}m...)
Show SMILES OC[C@H](O)[C@H](O)[C@H](O)CNCc1c[nH]c2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C12H18N4O5/c17-4-8(19)11(20)7(18)3-13-1-6-2-14-10-9(6)15-5-16-12(10)21/h2,5,7-8,11,13-14,17-20H,1,3-4H2,(H,15,16,21)/t7-,8+,11-/m1/s1
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1.90E+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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293083
PNG
(7-({[(2R/S)-2,4-Dihydroxybutyl](methyl)amino}methy...)
Show SMILES CN(CC(O)CCO)Cc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C12H18N4O3/c1-16(6-9(18)2-3-17)5-8-4-13-11-10(8)14-7-15-12(11)19/h4,7,9,13,17-18H,2-3,5-6H2,1H3,(H,14,15,19)
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2.27E+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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293084
PNG
(7-({Benzyl[(2R)-2,3-dihydroxypropyl]amino}methyl)-...)
Show SMILES OC[C@@H](O)CN(Cc1c[nH]c2c1nc[nH]c2=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C17H20N4O3/c22-10-14(23)9-21(7-12-4-2-1-3-5-12)8-13-6-18-16-15(13)19-11-20-17(16)24/h1-6,11,14,18,22-23H,7-10H2,(H,19,20,24)/t14-/m0/s1
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3.00E+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
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50293085
PNG
(7-({[(2R/S,3S/R)-3,4-Dihydroxy-2-(hydroxymethyl)bu...)
Show SMILES OCC(O)C(CO)CNCc1c[nH]c2c1nc[nH]c2=O
Show InChI InChI=1S/C12H18N4O4/c17-4-8(9(19)5-18)2-13-1-7-3-14-11-10(7)15-6-16-12(11)20/h3,6,8-9,13-14,17-19H,1-2,4-5H2,(H,15,16,20)
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9.00E+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
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of ER-alpha (unknown origin) by Lanthascreen-FRET assay


Bioorg Med Chem 24: 4075-4099 (2016)


BindingDB Entry DOI: 10.7270/Q2T43W1S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of ER-beta (unknown origin) by Lanthascreen-FRET assay


Bioorg Med Chem 24: 4075-4099 (2016)


BindingDB Entry DOI: 10.7270/Q2T43W1S
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50186728
PNG
(CHEMBL3823426)
Show SMILES Cc1c(-c2ccc(O)cc2)n(CCCCn2c(c(C)c3cc(O)ccc23)-c2ccc(O)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C34H32N2O4/c1-21-29-19-27(39)13-15-31(29)35(33(21)23-5-9-25(37)10-6-23)17-3-4-18-36-32-16-14-28(40)20-30(32)22(2)34(36)24-7-11-26(38)12-8-24/h5-16,19-20,37-40H,3-4,17-18H2,1-2H3
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n/an/a 41n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of ER-beta (unknown origin) by Lanthascreen-FRET assay


Bioorg Med Chem 24: 4075-4099 (2016)


BindingDB Entry DOI: 10.7270/Q2T43W1S
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50186729
PNG
(CHEMBL3823192)
Show SMILES COc1ccc(\C=C(\C(=O)N(C)CCCCCCCCCCCCn2c(c(C)c3cc(O)ccc23)-c2ccc(O)cc2)c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C47H58N2O8/c1-32-38-31-37(51)22-23-40(38)49(45(32)34-18-20-36(50)21-19-34)26-16-14-12-10-8-7-9-11-13-15-25-48(2)47(53)39(27-33-17-24-42(54-3)41(52)28-33)35-29-43(55-4)46(57-6)44(30-35)56-5/h17-24,27-31,50-52H,7-16,25-26H2,1-6H3/b39-27+
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n/an/a 155n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of ER-beta (unknown origin) by Lanthascreen-FRET assay


Bioorg Med Chem 24: 4075-4099 (2016)


BindingDB Entry DOI: 10.7270/Q2T43W1S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50186727
PNG
(CHEMBL3823498)
Show SMILES CNCCCCCCCCCCCCn1c(c(C)c2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C28H40N2O2/c1-22-26-21-25(32)17-18-27(26)30(28(22)23-13-15-24(31)16-14-23)20-12-10-8-6-4-3-5-7-9-11-19-29-2/h13-18,21,29,31-32H,3-12,19-20H2,1-2H3
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n/an/a 380n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of ER-alpha (unknown origin) by Lanthascreen-FRET assay


Bioorg Med Chem 24: 4075-4099 (2016)


BindingDB Entry DOI: 10.7270/Q2T43W1S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50186728
PNG
(CHEMBL3823426)
Show SMILES Cc1c(-c2ccc(O)cc2)n(CCCCn2c(c(C)c3cc(O)ccc23)-c2ccc(O)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C34H32N2O4/c1-21-29-19-27(39)13-15-31(29)35(33(21)23-5-9-25(37)10-6-23)17-3-4-18-36-32-16-14-28(40)20-30(32)22(2)34(36)24-7-11-26(38)12-8-24/h5-16,19-20,37-40H,3-4,17-18H2,1-2H3
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n/an/a 436n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of ER-alpha (unknown origin) by Lanthascreen-FRET assay


Bioorg Med Chem 24: 4075-4099 (2016)


BindingDB Entry DOI: 10.7270/Q2T43W1S
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50186729
PNG
(CHEMBL3823192)
Show SMILES COc1ccc(\C=C(\C(=O)N(C)CCCCCCCCCCCCn2c(c(C)c3cc(O)ccc23)-c2ccc(O)cc2)c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C47H58N2O8/c1-32-38-31-37(51)22-23-40(38)49(45(32)34-18-20-36(50)21-19-34)26-16-14-12-10-8-7-9-11-13-15-25-48(2)47(53)39(27-33-17-24-42(54-3)41(52)28-33)35-29-43(55-4)46(57-6)44(30-35)56-5/h17-24,27-31,50-52H,7-16,25-26H2,1-6H3/b39-27+
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n/an/a 574n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of ER-alpha (unknown origin) by Lanthascreen-FRET assay


Bioorg Med Chem 24: 4075-4099 (2016)


BindingDB Entry DOI: 10.7270/Q2T43W1S
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50186727
PNG
(CHEMBL3823498)
Show SMILES CNCCCCCCCCCCCCn1c(c(C)c2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C28H40N2O2/c1-22-26-21-25(32)17-18-27(26)30(28(22)23-13-15-24(31)16-14-23)20-12-10-8-6-4-3-5-7-9-11-19-29-2/h13-18,21,29,31-32H,3-12,19-20H2,1-2H3
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n/an/a 1.66E+3n/an/an/an/an/an/a



Trinity College

Curated by ChEMBL


Assay Description
Inhibition of ER-beta (unknown origin) by Lanthascreen-FRET assay


Bioorg Med Chem 24: 4075-4099 (2016)


BindingDB Entry DOI: 10.7270/Q2T43W1S
More data for this
Ligand-Target Pair
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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US Patent
n/an/an/a 0.00860n/an/an/an/a25



Industrial Research Limited; Albert Einstein College of Medicine of Yeshiva University

US Patent


Assay Description
The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements...


US Patent US8853224 (2014)


BindingDB Entry DOI: 10.7270/Q27H1H84
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/an/a 0.469n/an/an/an/a25



Industrial Research Limited; Albert Einstein College of Medicine of Yeshiva University

US Patent


Assay Description
The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements...


US Patent US8853224 (2014)


BindingDB Entry DOI: 10.7270/Q27H1H84
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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n/an/an/a 1.10n/an/an/an/a25



Industrial Research Limited; Albert Einstein College of Medicine of Yeshiva University

US Patent


Assay Description
The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements...


US Patent US8853224 (2014)


BindingDB Entry DOI: 10.7270/Q27H1H84
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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n/an/an/a 25n/an/an/an/a25



Industrial Research Limited; Albert Einstein College of Medicine of Yeshiva University

US Patent


Assay Description
The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements...


US Patent US8853224 (2014)


BindingDB Entry DOI: 10.7270/Q27H1H84
More data for this
Ligand-Target Pair
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