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BDBM203492 US9221809, 29::US9221809, 65

SMILES: OC[C@H]1C[C@@H](Nc2nc([nH]c(=O)c2-c2nc3ccccc3s2)N2CCc3ccccc3C2)[C@H](O)[C@@H]1O

InChI Key: InChIKey=XZRWYMNPQAKYJF-PAZGSEBGNA-N

Data: 4 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 203492   
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))
BDBM203492
PNG
(US9221809, 29 | US9221809, 65)
Show SMILES OC[C@H]1C[C@@H](Nc2nc([nH]c(=O)c2-c2nc3ccccc3s2)N2CCc3ccccc3C2)[C@H](O)[C@@H]1O
Show InChI InChI=1/C26H27N5O4S/c32-13-16-11-18(22(34)21(16)33)27-23-20(25-28-17-7-3-4-8-19(17)36-25)24(35)30-26(29-23)31-10-9-14-5-1-2-6-15(14)12-31/h1-8,16,18,21-22,32-34H,9-13H2,(H2,27,29,30,35)/t16-,18-,21-,22+/s2
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PC cid
PC sid
UniChem
US Patent
n/an/a 27.5n/an/an/an/a7.225



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...


US Patent US9221809 (2015)


BindingDB Entry DOI: 10.7270/Q23B5XZM
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203492
PNG
(US9221809, 29 | US9221809, 65)
Show SMILES OC[C@H]1C[C@@H](Nc2nc([nH]c(=O)c2-c2nc3ccccc3s2)N2CCc3ccccc3C2)[C@H](O)[C@@H]1O
Show InChI InChI=1/C26H27N5O4S/c32-13-16-11-18(22(34)21(16)33)27-23-20(25-28-17-7-3-4-8-19(17)36-25)24(35)30-26(29-23)31-10-9-14-5-1-2-6-15(14)12-31/h1-8,16,18,21-22,32-34H,9-13H2,(H2,27,29,30,35)/t16-,18-,21-,22+/s2
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 27n/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


ACS Med Chem Lett 6: 942-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00279
BindingDB Entry DOI: 10.7270/Q26T0PG9
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203492
PNG
(US9221809, 29 | US9221809, 65)
Show SMILES OC[C@H]1C[C@@H](Nc2nc([nH]c(=O)c2-c2nc3ccccc3s2)N2CCc3ccccc3C2)[C@H](O)[C@@H]1O
Show InChI InChI=1/C26H27N5O4S/c32-13-16-11-18(22(34)21(16)33)27-23-20(25-28-17-7-3-4-8-19(17)36-25)24(35)30-26(29-23)31-10-9-14-5-1-2-6-15(14)12-31/h1-8,16,18,21-22,32-34H,9-13H2,(H2,27,29,30,35)/t16-,18-,21-,22+/s2
PDB
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GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 141n/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...


ACS Med Chem Lett 6: 942-7 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00279
BindingDB Entry DOI: 10.7270/Q26T0PG9
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM203492
PNG
(US9221809, 29 | US9221809, 65)
Show SMILES OC[C@H]1C[C@@H](Nc2nc([nH]c(=O)c2-c2nc3ccccc3s2)N2CCc3ccccc3C2)[C@H](O)[C@@H]1O
Show InChI InChI=1/C26H27N5O4S/c32-13-16-11-18(22(34)21(16)33)27-23-20(25-28-17-7-3-4-8-19(17)36-25)24(35)30-26(29-23)31-10-9-14-5-1-2-6-15(14)12-31/h1-8,16,18,21-22,32-34H,9-13H2,(H2,27,29,30,35)/t16-,18-,21-,22+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 7.20n/an/an/an/a7.225



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...


US Patent US9221809 (2015)


BindingDB Entry DOI: 10.7270/Q23B5XZM
More data for this
Ligand-Target Pair