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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 532.5
BDBM271372

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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))
BDBM271372
PNG
(US10064861, Compound 27)
Show SMILES O=C1Nc2nc3cc(CN4CCOCC4)ccc3n2Cc2cccc(c2)-c2ccc(=O)n(Cc3cccc1c3)n2
Show InChI InChI=1S/C31H28N6O3/c38-29-10-8-26-24-5-1-3-21(15-24)19-36-28-9-7-23(18-35-11-13-40-14-12-35)17-27(28)32-31(36)33-30(39)25-6-2-4-22(16-25)20-37(29)34-26/h1-10,15-17H,11-14,18-20H2,(H,32,33,39)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/a7.0n/a



Merck Patent GmbH

US Patent


Assay Description
IRAK4 is a human purified recombinant enzyme (His-TEV-IRAK1 (194-712) IRAK4 hydrolyses ATP, autophosphorylates and phosphorylates a Serine/Threonine ...


US Patent US10064861 (2018)


BindingDB Entry DOI: 10.7270/Q2NV9M8K
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 1


(Homo sapiens (Human))
BDBM271372
PNG
(US10064861, Compound 27)
Show SMILES O=C1Nc2nc3cc(CN4CCOCC4)ccc3n2Cc2cccc(c2)-c2ccc(=O)n(Cc3cccc1c3)n2
Show InChI InChI=1S/C31H28N6O3/c38-29-10-8-26-24-5-1-3-21(15-24)19-36-28-9-7-23(18-35-11-13-40-14-12-35)17-27(28)32-31(36)33-30(39)25-6-2-4-22(16-25)20-37(29)34-26/h1-10,15-17H,11-14,18-20H2,(H,32,33,39)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/a7.0n/a



Merck Patent GmbH

US Patent


Assay Description
IRAK1 is a human purified recombinant enzyme (His-TEV-IRAK1 (194-712)) In this assay, IRAK-1 hydrolyses ATP and autophosphorylates.Measurement of IRA...


US Patent US10064861 (2018)


BindingDB Entry DOI: 10.7270/Q2NV9M8K
More data for this
Ligand-Target Pair