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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 = 'BDBM50108086'   
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))
BDBM50108086
PNG
(CHEMBL3601072 | US9598440, 66)
Show SMILES CN(C)c1ccc(Nc2ncc(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1 |r|
Show InChI InChI=1S/C24H27N7O3S/c1-31(2)15-5-3-14(4-6-15)27-24-26-10-16(23-29-18-11-25-8-7-19(18)35-23)22(30-24)28-17-9-13(12-32)20(33)21(17)34/h3-8,10-11,13,17,20-21,32-34H,9,12H2,1-2H3,(H2,26,27,28,30)/t13-,17-,20-,21+/m1/s1
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Similars

US Patent
n/an/a 4n/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))
BDBM50108086
PNG
(CHEMBL3601072 | US9598440, 66)
Show SMILES CN(C)c1ccc(Nc2ncc(-c3nc4cnccc4s3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1 |r|
Show InChI InChI=1S/C24H27N7O3S/c1-31(2)15-5-3-14(4-6-15)27-24-26-10-16(23-29-18-11-25-8-7-19(18)35-23)22(30-24)28-17-9-13(12-32)20(33)21(17)34/h3-8,10-11,13,17,20-21,32-34H,9,12H2,1-2H3,(H2,26,27,28,30)/t13-,17-,20-,21+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 3203-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.097
BindingDB Entry DOI: 10.7270/Q2S46TR6
More data for this
Ligand-Target Pair