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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 451.4
BDBM271371

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))
BDBM271371
PNG
(US10064861, Compound 26)
Show SMILES Cc1cc(=O)n2Cc3cccc(c3)C(=O)Nc3nc4ccccc4n3CCn3cc(cn3)-c1n2
Show InChI InChI=1S/C25H21N7O2/c1-16-11-22(33)32-14-17-5-4-6-18(12-17)24(34)28-25-27-20-7-2-3-8-21(20)31(25)10-9-30-15-19(13-26-30)23(16)29-32/h2-8,11-13,15H,9-10,14H2,1H3,(H,27,28,34)
PDB
MMDB

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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))
BDBM271371
PNG
(US10064861, Compound 26)
Show SMILES Cc1cc(=O)n2Cc3cccc(c3)C(=O)Nc3nc4ccccc4n3CCn3cc(cn3)-c1n2
Show InChI InChI=1S/C25H21N7O2/c1-16-11-22(33)32-14-17-5-4-6-18(12-17)24(34)28-25-27-20-7-2-3-8-21(20)31(25)10-9-30-15-19(13-26-30)23(16)29-32/h2-8,11-13,15H,9-10,14H2,1H3,(H,27,28,34)
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