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BDBM50068472 CHEMBL3403447

SMILES: CCCNc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1

InChI Key: InChIKey=HIFONLZQROGEJE-PREXVCJDSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50068472   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50068472
PNG
(CHEMBL3403447)
Show SMILES CCCNc1ncc(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
Show InChI InChI=1S/C20H25N5O3S/c1-2-7-21-20-22-9-12(19-24-13-5-3-4-6-15(13)29-19)18(25-20)23-14-8-11(10-26)16(27)17(14)28/h3-6,9,11,14,16-17,26-28H,2,7-8,10H2,1H3,(H2,21,22,23,25)/t11-,14-,16-,17+/m1/s1
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PC cid
PC sid
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Similars

PDB
Article
PubMed
n/an/a 1.19E+6n/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
3D
3D Structure (crystal)