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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Adenosine Kinase (AK)' and Ligand = 'BDBM50095366'   
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
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095366
PNG
(5-(2-Bromo-benzyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(Cc3ccccc3Br)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H21BrN6O/c24-18-4-2-1-3-15(18)11-17-12-19(29-23-21(17)22(25)27-14-28-23)16-5-6-20(26-13-16)30-7-9-31-10-8-30/h1-6,12-14H,7-11H2,(H2,25,27,28,29)
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 0.170n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay


Citation and Details
More data for this
Ligand-Target Pair
Adenosine Kinase (AK)


(Rattus norvegicus (rat))
BDBM50095366
PNG
(5-(2-Bromo-benzyl)-7-(6-morpholin-4-yl-pyridin-3-y...)
Show SMILES Nc1ncnc2nc(cc(Cc3ccccc3Br)c12)-c1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H21BrN6O/c24-18-4-2-1-3-15(18)11-17-12-19(29-23-21(17)22(25)27-14-28-23)16-5-6-20(26-13-16)30-7-9-31-10-8-30/h1-6,12-14H,7-11H2,(H2,25,27,28,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 33n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against intact cell adenosine kinase by ADO phosphorylation assay


Citation and Details
More data for this
Ligand-Target Pair