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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 463.4
BDBM271362

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))
BDBM271362
PNG
(US10064861, Compound 17)
Show SMILES OC1Cn2c(NC(=O)c3cccc(Cn4nc(ccc4=O)-c4cccc1c4)c3)nc1ccccc21
Show InChI InChI=1S/C27H21N5O3/c33-24-16-31-23-10-2-1-9-22(23)28-27(31)29-26(35)20-8-3-5-17(13-20)15-32-25(34)12-11-21(30-32)18-6-4-7-19(24)14-18/h1-14,24,33H,15-16H2,(H,28,29,35)
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))
BDBM271362
PNG
(US10064861, Compound 17)
Show SMILES OC1Cn2c(NC(=O)c3cccc(Cn4nc(ccc4=O)-c4cccc1c4)c3)nc1ccccc21
Show InChI InChI=1S/C27H21N5O3/c33-24-16-31-23-10-2-1-9-22(23)28-27(31)29-26(35)20-8-3-5-17(13-20)15-32-25(34)12-11-21(30-32)18-6-4-7-19(24)14-18/h1-14,24,33H,15-16H2,(H,28,29,35)
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