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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Interleukin-1 receptor-associated kinase 4' and Ligand = 'BDBM50068539'   
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068539
PNG
(CHEMBL3403456 | US9598440, 26)
Show SMILES OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H21N7O3S/c29-9-11-5-15(18(31)17(11)30)26-19-13(20-27-14-3-1-2-4-16(14)32-20)8-24-21(28-19)25-12-6-22-10-23-7-12/h1-4,6-8,10-11,15,17-18,29-31H,5,9H2,(H2,24,25,26,28)/t11-,15-,17-,18+/m1/s1
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Similars

US Patent
n/an/a 4.80n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (R...


US Patent US9598440 (2017)


BindingDB Entry DOI: 10.7270/Q2XG9T6V
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50068539
PNG
(CHEMBL3403456 | US9598440, 26)
Show SMILES OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H21N7O3S/c29-9-11-5-15(18(31)17(11)30)26-19-13(20-27-14-3-1-2-4-16(14)32-20)8-24-21(28-19)25-12-6-22-10-23-7-12/h1-4,6-8,10-11,15,17-18,29-31H,5,9H2,(H2,24,25,26,28)/t11-,15-,17-,18+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST tagged human recombinant full-length IRAK4 expressed in Sf9 insect cells assessed as reduction in substrate phosphorylat...


Bioorg Med Chem Lett 25: 1836-41 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.043
BindingDB Entry DOI: 10.7270/Q20P11QQ
More data for this
Ligand-Target Pair