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PDB code 2I6B

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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

  (341/343 > 99%)
(Homo sapiens)
BDBM14488
PNG
(5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-y...)
Show SMILES CN(C)c1ccc(cc1)-c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cytosolic adenosine kinase


Bioorg Med Chem 15: 1586-605 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine Kinase (AK)

  (310/343 = 90%)
(Rattus norvegicus (rat))
BDBM14488
PNG
(5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-y...)
Show SMILES CN(C)c1ccc(cc1)-c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
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n/an/a 68n/an/an/an/a7.523



Abbott Laboratories



Assay Description
ADK activity was monitored by a radiochemical assay, which measures the conversion of radioactive Ado ([U-14C] adenosine or [2-3H] adenosine) to AMP ...


J Med Chem 49: 6726-31 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine kinase

  (341/343 > 99%)
(Homo sapiens)
BDBM14488
PNG
(5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-y...)
Show SMILES CN(C)c1ccc(cc1)-c1c(N)ncnc1C#Cc1ccc(nc1)N1CCOCC1
Show InChI InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
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PubMed
n/an/a 68n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation


Bioorg Med Chem 15: 1586-605 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output