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BDBM203526 US9221809, 83

SMILES: O=c1[nH]c(nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1)N1CCOCC1

InChI Key: InChIKey=FWVSQXVRLKRCRX-CYBMUJFWSA-N

Data: 5 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 203526   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM203526
PNG
(US9221809, 83)
Show SMILES O=c1[nH]c(nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1)N1CCOCC1
Show InChI InChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
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PC sid
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US Patent
n/an/a 19n/an/an/an/an/an/a



MERCK SHARP & DOHME CORP.

US Patent


Assay Description
A 20 ul reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecul...


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More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203526
PNG
(US9221809, 83)
Show SMILES O=c1[nH]c(nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1)N1CCOCC1
Show InChI InChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
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PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC assessed as reduction of IL1beta-induced TNFalpha production treated 30 mins before IL1beta stimulation measured af...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203526
PNG
(US9221809, 83)
Show SMILES O=c1[nH]c(nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1)N1CCOCC1
Show InChI InChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using 5FAM-RKRQGSVRRRVHCCOOH as substrate after 30 mins by IMAP assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203526
PNG
(US9221809, 83)
Show SMILES O=c1[nH]c(nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1)N1CCOCC1
Show InChI InChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
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n/an/a 187n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4-mediated NFkappaB activation in human THP1-XBlue cells assessed as LPS-induced secreted embryonic alkaline phosphatase activity t...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203526
PNG
(US9221809, 83)
Show SMILES O=c1[nH]c(nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1)N1CCOCC1
Show InChI InChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
PDB
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PC cid
PC sid
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PDB
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC assessed as reduction of TLR 7/8 agonist R848-induced TNFalpha production treated 30 mins before R848 stimulation m...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)