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BDBM50487828 P-ACETOXY-6-BENZYLTHIOINOSINE

SMILES: CC(=O)Oc1ccc(CSc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1

InChI Key: InChIKey=UGVPQNXPRGYIOC-NVQRDWNXSA-N

Data: 1 KI  2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50487828   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Adenosine kinase


(Toxoplasma gondii)
BDBM50487828
PNG
(P-ACETOXY-6-BENZYLTHIOINOSINE)
Show SMILES CC(=O)Oc1ccc(CSc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C19H20N4O6S/c1-10(25)28-12-4-2-11(3-5-12)7-30-18-14-17(20-8-21-18)23(9-22-14)19-16(27)15(26)13(6-24)29-19/h2-5,8-9,13,15-16,19,24,26-27H,6-7H2,1H3/t13-,15-,16-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
9.61E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Toxoplasma gondii adenosine kinase


Citation and Details

Article DOI: 10.1007/s00044-011-9554-z
BindingDB Entry DOI: 10.7270/Q29G5QQ7
More data for this
Ligand-Target Pair
Adenosine kinase


(Toxoplasma gondii)
BDBM50487828
PNG
(P-ACETOXY-6-BENZYLTHIOINOSINE)
Show SMILES CC(=O)Oc1ccc(CSc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C19H20N4O6S/c1-10(25)28-12-4-2-11(3-5-12)7-30-18-14-17(20-8-21-18)23(9-22-14)19-16(27)15(26)13(6-24)29-19/h2-5,8-9,13,15-16,19,24,26-27H,6-7H2,1H3/t13-,15-,16-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
n/an/a 1.50E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Toxoplasma gondii adenosine kinase


Citation and Details

Article DOI: 10.1007/s00044-011-9554-z
BindingDB Entry DOI: 10.7270/Q29G5QQ7
More data for this
Ligand-Target Pair
Adenosine kinase


(Toxoplasma gondii)
BDBM50487828
PNG
(P-ACETOXY-6-BENZYLTHIOINOSINE)
Show SMILES CC(=O)Oc1ccc(CSc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
Show InChI InChI=1S/C19H20N4O6S/c1-10(25)28-12-4-2-11(3-5-12)7-30-18-14-17(20-8-21-18)23(9-22-14)19-16(27)15(26)13(6-24)29-19/h2-5,8-9,13,15-16,19,24,26-27H,6-7H2,1H3/t13-,15-,16-,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
n/an/a 1.50E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Toxoplasma gondii adenosine kinase


Citation and Details

Article DOI: 10.1007/s00044-011-9554-z
BindingDB Entry DOI: 10.7270/Q29G5QQ7
More data for this
Ligand-Target Pair