BDBM50252865 (+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fluoro-4-hydroxymethylpyrrolidin-3-ol::(3S,4S)-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fluoro-4-hydroxymethyl pyrrolidin-3-ol::CHEMBL498940::Immucillins, 1

SMILES OC[C@@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O

InChI Key InChIKey=VFUSATHXTREUCA-UFBFGSQYSA-N

Data  8 KI  2 ITC

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50252865   

TargetPurine nucleoside phosphorylase(Homo sapiens (Human))
Industrial Research Limited

Curated by ChEMBL
LigandPNGBDBM50252865((+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fl...)
Show SMILES OC[C@@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O
Show InChI InChI=1S/C12H15FN4O3/c13-12(5-18)4-17(3-8(12)19)2-7-1-14-10-9(7)15-6-16-11(10)20/h1,6,8,14,18-19H,2-5H2,(H,15,16,20)/t8-,12-/m0/s1
Affinity DataKi:  0.0320nMAssay Description:Inhibition of human purine nucleoside phosphorylase by xanthine-oxidase coupled assayMore data for this Ligand-Target Pair
TargetPurine nucleoside phosphorylase(Homo sapiens (Human))
Industrial Research Limited

Curated by ChEMBL
LigandPNGBDBM50252865((+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fl...)
Show SMILES OC[C@@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O
Show InChI InChI=1S/C12H15FN4O3/c13-12(5-18)4-17(3-8(12)19)2-7-1-14-10-9(7)15-6-16-11(10)20/h1,6,8,14,18-19H,2-5H2,(H,15,16,20)/t8-,12-/m0/s1
Affinity DataKi:  0.0660nMAssay Description:Inhibition of human purine nucleoside phosphorylase by xanthine-oxidase coupled assayMore data for this Ligand-Target Pair
TargetPurine nucleoside phosphorylase(Homo sapiens (Human))
Industrial Research Limited

Curated by ChEMBL
LigandPNGBDBM50252865((+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fl...)
Show SMILES OC[C@@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O
Show InChI InChI=1S/C12H15FN4O3/c13-12(5-18)4-17(3-8(12)19)2-7-1-14-10-9(7)15-6-16-11(10)20/h1,6,8,14,18-19H,2-5H2,(H,15,16,20)/t8-,12-/m0/s1
Affinity DataKi:  0.330nMAssay Description:Inhibition of human purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assayMore data for this Ligand-Target Pair
TargetPurine nucleoside phosphorylase(Homo sapiens (Human))
Industrial Research Limited

Curated by ChEMBL
LigandPNGBDBM50252865((+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fl...)
Show SMILES OC[C@@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O
Show InChI InChI=1S/C12H15FN4O3/c13-12(5-18)4-17(3-8(12)19)2-7-1-14-10-9(7)15-6-16-11(10)20/h1,6,8,14,18-19H,2-5H2,(H,15,16,20)/t8-,12-/m0/s1
Affinity DataKi:  0.5nMAssay Description:Inhibition of human purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assayMore data for this Ligand-Target Pair
TargetPurine nucleoside phosphorylase(Plasmodium falciparum)
Industrial Research Limited

Curated by ChEMBL
LigandPNGBDBM50252865((+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fl...)
Show SMILES OC[C@@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O
Show InChI InChI=1S/C12H15FN4O3/c13-12(5-18)4-17(3-8(12)19)2-7-1-14-10-9(7)15-6-16-11(10)20/h1,6,8,14,18-19H,2-5H2,(H,15,16,20)/t8-,12-/m0/s1
Affinity DataKi:  2.63nMAssay Description:Inhibition of Plasmodium falciparum purine nucleoside phosphorylase by xanthine-oxidase coupled assayMore data for this Ligand-Target Pair
TargetPurine nucleoside phosphorylase(Plasmodium falciparum)
Industrial Research Limited

Curated by ChEMBL
LigandPNGBDBM50252865((+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fl...)
Show SMILES OC[C@@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O
Show InChI InChI=1S/C12H15FN4O3/c13-12(5-18)4-17(3-8(12)19)2-7-1-14-10-9(7)15-6-16-11(10)20/h1,6,8,14,18-19H,2-5H2,(H,15,16,20)/t8-,12-/m0/s1
Affinity DataKi:  3.60nMAssay Description:Inhibition of Plasmodium falciparum purine nucleoside phosphorylase by xanthine-oxidase coupled assayMore data for this Ligand-Target Pair
TargetPurine nucleoside phosphorylase(Plasmodium falciparum)
Industrial Research Limited

Curated by ChEMBL
LigandPNGBDBM50252865((+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fl...)
Show SMILES OC[C@@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O
Show InChI InChI=1S/C12H15FN4O3/c13-12(5-18)4-17(3-8(12)19)2-7-1-14-10-9(7)15-6-16-11(10)20/h1,6,8,14,18-19H,2-5H2,(H,15,16,20)/t8-,12-/m0/s1
Affinity DataKi:  19nMAssay Description:Inhibition of Plasmodium falciparum purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assayMore data for this Ligand-Target Pair
TargetPurine nucleoside phosphorylase(Plasmodium falciparum)
Industrial Research Limited

Curated by ChEMBL
LigandPNGBDBM50252865((+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fl...)
Show SMILES OC[C@@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@@H]1O
Show InChI InChI=1S/C12H15FN4O3/c13-12(5-18)4-17(3-8(12)19)2-7-1-14-10-9(7)15-6-16-11(10)20/h1,6,8,14,18-19H,2-5H2,(H,15,16,20)/t8-,12-/m0/s1
Affinity DataKi:  23.3nMAssay Description:Inhibition of Plasmodium falciparum purine nucleoside phosphorylase assessed as slow onset inhibition constant by xanthine-oxidase coupled assayMore data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 50252865   

CellPurine nucleoside phosphorylase(Homo sapiens (Human))
Albert Einstein College of Medicine

SyringePNGBDBM50252865((+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fl...)
ITC DataΔG°: -60.2kcal/mole
pH: 7.4 T: 25.00°C 
CellPurine nucleoside phosphorylase(Homo sapiens (Human))
Albert Einstein College of Medicine

SyringePNGBDBM50252865((+/-)-cis-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fl...)
ITC DataΔH°: -22.7kcal/mole
pH: 7.4 T: 27.00°C