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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Interleukin-1 receptor-associated kinase 4' and Ligand = 'BDBM50040807'   
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))
BDBM50040807
PNG
(CHEMBL3361252)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2sc3CCCc3c12 |r,wU:3.2,wD:6.9,(1.33,-8.58,;2.65,-9.36,;2.65,-10.89,;3.99,-8.59,;3.99,-7.05,;5.32,-6.29,;6.66,-7.06,;6.66,-8.6,;5.32,-9.36,;7.99,-6.29,;7.99,-4.76,;6.66,-3.99,;6.66,-2.45,;7.98,-1.68,;9.32,-2.44,;10.79,-1.96,;11.7,-3.21,;13.16,-3.69,;13.15,-5.23,;11.69,-5.7,;10.79,-4.45,;9.32,-3.99,)|
Show InChI InChI=1/C17H24N4S/c1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h10-12H,3-9H2,1-2H3,(H,18,19,20)/t11-,12-
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50n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040807
PNG
(CHEMBL3361252)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2sc3CCCc3c12 |r,wU:3.2,wD:6.9,(1.33,-8.58,;2.65,-9.36,;2.65,-10.89,;3.99,-8.59,;3.99,-7.05,;5.32,-6.29,;6.66,-7.06,;6.66,-8.6,;5.32,-9.36,;7.99,-6.29,;7.99,-4.76,;6.66,-3.99,;6.66,-2.45,;7.98,-1.68,;9.32,-2.44,;10.79,-1.96,;11.7,-3.21,;13.16,-3.69,;13.15,-5.23,;11.69,-5.7,;10.79,-4.45,;9.32,-3.99,)|
Show InChI InChI=1/C17H24N4S/c1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h10-12H,3-9H2,1-2H3,(H,18,19,20)/t11-,12-
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n/an/a 140n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL




J Med Chem 60: 10071-10091 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01290
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040807
PNG
(CHEMBL3361252)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2sc3CCCc3c12 |r,wU:3.2,wD:6.9,(1.33,-8.58,;2.65,-9.36,;2.65,-10.89,;3.99,-8.59,;3.99,-7.05,;5.32,-6.29,;6.66,-7.06,;6.66,-8.6,;5.32,-9.36,;7.99,-6.29,;7.99,-4.76,;6.66,-3.99,;6.66,-2.45,;7.98,-1.68,;9.32,-2.44,;10.79,-1.96,;11.7,-3.21,;13.16,-3.69,;13.15,-5.23,;11.69,-5.7,;10.79,-4.45,;9.32,-3.99,)|
Show InChI InChI=1/C17H24N4S/c1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h10-12H,3-9H2,1-2H3,(H,18,19,20)/t11-,12-
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n/an/a 490n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL




J Med Chem 60: 10071-10091 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01290
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)