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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase JAK3' and Ligand = 'BDBM112533'   
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112533
PNG
(US8618103, I-29)
Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C20H26N6O2S/c1-14(2)13-29(27,28)26-10-4-5-15(12-26)24-19-16(6-3-8-21-19)18-11-23-20-17(25-18)7-9-22-20/h3,6-9,11,14-15H,4-5,10,12-13H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1
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PC cid
PC sid
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US Patent
0.0105n/a 0.0204n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM112533
PNG
(US8618103, I-29)
Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C20H26N6O2S/c1-14(2)13-29(27,28)26-10-4-5-15(12-26)24-19-16(6-3-8-21-19)18-11-23-20-17(25-18)7-9-22-20/h3,6-9,11,14-15H,4-5,10,12-13H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...


Bioorg Med Chem Lett 24: 4969-75 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.031
BindingDB Entry DOI: 10.7270/Q25X2BPB
More data for this
Ligand-Target Pair