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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Interleukin-1 receptor-associated kinase 4' and Ligand = 'BDBM50239488'   
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))
BDBM50239488
PNG
(CHEMBL4092338 | US10329302, Example 26 | US1079357...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O |r|
Show InChI InChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m0/s1
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US Patent
n/an/a 4.60n/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
This is an in vitro assay to measure IRAK4 enzymatic activity utilizing the DELFIA (Dissociation-Enhanced Lanthanide Fluorescent Immunoassay, Perkin-...


ACS Chem Biol 4: 834-43 (2009)


BindingDB Entry DOI: 10.7270/Q2FT8PC5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239488
PNG
(CHEMBL4092338 | US10329302, Example 26 | US1079357...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O |r|
Show InChI InChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m0/s1
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Article
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n/an/a 4.60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in ...


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239488
PNG
(CHEMBL4092338 | US10329302, Example 26 | US1079357...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O |r|
Show InChI InChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q27D308N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239488
PNG
(CHEMBL4092338 | US10329302, Example 26 | US1079357...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O |r|
Show InChI InChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
Protocol B: To begin the assay, 45 μL of reaction mixture containing 20 mM HEPES pH=7.5, 5 mM MgCl2, 0.0025% Brij-35, 600 μM ATP, 228 μ...


US Patent US10793579 (2020)


BindingDB Entry DOI: 10.7270/Q2H9988P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50239488
PNG
(CHEMBL4092338 | US10329302, Example 26 | US1079357...)
Show SMILES CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O |r|
Show InChI InChI=1S/C18H21N3O4/c1-10(2)25-15-8-13-11(7-14(15)17(19)23)5-6-20-18(13)24-9-12-3-4-16(22)21-12/h5-8,10,12H,3-4,9H2,1-2H3,(H2,19,23)(H,21,22)/t12-/m0/s1
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Article
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n/an/a 133n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF alpha production after 3 hrs


J Med Chem 60: 5521-5542 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00231
BindingDB Entry DOI: 10.7270/Q26D5W42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)