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BDBM50252909 (3R,4R)-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fluoro-4-hydroxymethyl pyrrolidin-3-ol::CHEMBL522870::Immucillins, 5

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

InChI Key: InChIKey=VFUSATHXTREUCA-PRHODGIISA-N

Data: 4 KI  2 ITC

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50252909   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50252909
PNG
((3R,4R)-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fluo...)
Show SMILES OC[C@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@H]1O |r|
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-/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.82n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


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


J Med Chem 51: 5880-4 (2008)


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


(Homo sapiens (Human))
BDBM50252909
PNG
((3R,4R)-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fluo...)
Show SMILES OC[C@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@H]1O |r|
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-/m1/s1
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antibodypedia
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PC sid
UniChem
Article
PubMed
18n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


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


J Med Chem 51: 5880-4 (2008)


Article DOI: 10.1021/jm800792b
BindingDB Entry DOI: 10.7270/Q2VQ32H9
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50252909
PNG
((3R,4R)-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fluo...)
Show SMILES OC[C@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@H]1O |r|
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-/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
260n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


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


J Med Chem 51: 5880-4 (2008)


Article DOI: 10.1021/jm800792b
BindingDB Entry DOI: 10.7270/Q2VQ32H9
More data for this
Ligand-Target Pair
Purine Nucleoside Phosphorylase (PNP)


(Plasmodium falciparum)
BDBM50252909
PNG
((3R,4R)-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fluo...)
Show SMILES OC[C@]1(F)CN(Cc2c[nH]c3c2nc[nH]c3=O)C[C@H]1O |r|
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-/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.07E+3n/an/an/an/an/an/an/an/a



Industrial Research Limited

Curated by ChEMBL


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


J Med Chem 51: 5880-4 (2008)


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

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 50252909
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Purine nucleoside phosphorylase

(Homo sapiens (Human))
BDBM50252909
JPEG
((3R,4R)-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fluo...)
DrugBank
GoogleScholar
KEGG
PDB
PC cid
PC sid
-12.0n/an/a8.807.4025



Albert Einstein College of Medicine





Biochemistry 48: 5226-38 (2009)

Purine nucleoside phosphorylase

(Homo sapiens (Human))
BDBM50252909
JPEG
((3R,4R)-1-((9-Deazahypoxanthin-9-yl)methyl)-4-fluo...)
DrugBank
GoogleScholar
KEGG
PDB
PC cid
PC sid
n/an/a-15.6n/a7.4027



Albert Einstein College of Medicine





Biochemistry 48: 5226-38 (2009)