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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 = 'BDBM50095475'   
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))
BDBM50095475
PNG
(CHEMBL3590479)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F |r|
Show InChI InChI=1S/C23H28N4O3/c1-26(2)14-7-15-30-22-16-21(27(25-22)17-18-8-5-4-6-9-18)23(28)24-19-10-12-20(29-3)13-11-19/h4-6,8-13,16H,7,14-15,17H2,1-3H3,(H,24,28)
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Article
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n/an/a 0.200n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4 assessed as phosphorylation of fluorescent peptide substrate after 30 mins by fluorescent polarization reader


ACS Med Chem Lett 6: 683-8 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00107
BindingDB Entry DOI: 10.7270/Q2QF8VNH
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095475
PNG
(CHEMBL3590479)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F |r|
Show InChI InChI=1S/C23H28N4O3/c1-26(2)14-7-15-30-22-16-21(27(25-22)17-18-8-5-4-6-9-18)23(28)24-19-10-12-20(29-3)13-11-19/h4-6,8-13,16H,7,14-15,17H2,1-3H3,(H,24,28)
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PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50095475
PNG
(CHEMBL3590479)
Show SMILES Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F |r|
Show InChI InChI=1S/C23H28N4O3/c1-26(2)14-7-15-30-22-16-21(27(25-22)17-18-8-5-4-6-9-18)23(28)24-19-10-12-20(29-3)13-11-19/h4-6,8-13,16H,7,14-15,17H2,1-3H3,(H,24,28)
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC


Bioorg Med Chem Lett 25: 5384-8 (2015)


BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair