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BDBM50100587 (2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-hydroxymethyl-tetrahydro-furan-3,4-diol::2-(6-Amino-5-nitro-pyrimidin-4-ylamino)-5-hydroxymethyl-tetrahydro-furan-3,4-diol::CHEMBL304179

SMILES: Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+]([O-])=O

InChI Key: InChIKey=OHEMBWZZEKCBAS-UUOKFMHZSA-N

Data: 1 KI  3 IC50

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 = 50100587   
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
Adenosine kinase


(Homo sapiens)
BDBM50100587
PNG
((2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylami...)
Show SMILES Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+]([O-])=O
Show InChI InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5-,6-,9-/m1/s1
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PubMed
3.00E+3n/an/an/an/an/an/an/an/a



Nucleic Acid Research Institute

Curated by ChEMBL


Assay Description
Inhibition of adenosine kinase from undialyzed W1-L2 lysate (0-50 uM)


J Med Chem 31: 786-90 (1988)

Checked by Author
Article DOI: 10.1021/jm00399a017
BindingDB Entry DOI: 10.7270/Q20R9PZF
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100587
PNG
((2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylami...)
Show SMILES Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+]([O-])=O
Show InChI InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5-,6-,9-/m1/s1
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PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase of rat brain cytosol.


Bioorg Med Chem Lett 11: 2419-22 (2001)


Article DOI: 10.1016/s0960-894x(01)00454-1
BindingDB Entry DOI: 10.7270/Q2M32V1S
More data for this
Ligand-Target Pair
Adenosine kinase


(Homo sapiens)
BDBM50100587
PNG
((2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylami...)
Show SMILES Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+]([O-])=O
Show InChI InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5-,6-,9-/m1/s1
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n/an/a 2.60E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of adenosine phosphorylation in confluent IMR-32 (human neuroblastoma) cells.


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50100587
PNG
((2R,3R,4S,5R)-2-(6-Amino-5-nitro-pyrimidin-4-ylami...)
Show SMILES Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+]([O-])=O
Show InChI InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5-,6-,9-/m1/s1
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Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Adenosine kinase (AK)


J Med Chem 44: 2133-8 (2001)


Article DOI: 10.1021/jm000314x
BindingDB Entry DOI: 10.7270/Q25D8R47
More data for this
Ligand-Target Pair