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BDBM50130681 CHEMBL3634383

SMILES: Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F

InChI Key: InChIKey=ZCYFWERHBUTRFE-WIBLRKLZNA-N

Data: 2 IC50

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 2 hits for monomerid = 50130681   
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))
BDBM50130681
PNG
(CHEMBL3634383)
Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F |r|
Show InChI InChI=1/C18H21F2N7OS/c1-27-7-12(15(26-27)16(19)20)24-17(28)9-8-29-18-14(9)25-13(6-22-18)23-11-5-3-2-4-10(11)21/h6-8,10-11,16H,2-5,21H2,1H3,(H,23,25)(H,24,28)/t10-,11+/s2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 in human PBMC


Bioorg Med Chem Lett 25: 5384-8 (2015)


BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50130681
PNG
(CHEMBL3634383)
Show SMILES Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)F |r|
Show InChI InChI=1/C18H21F2N7OS/c1-27-7-12(15(26-27)16(19)20)24-17(28)9-8-29-18-14(9)25-13(6-22-18)23-11-5-3-2-4-10(11)21/h6-8,10-11,16H,2-5,21H2,1H3,(H,23,25)(H,24,28)/t10-,11+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


Bioorg Med Chem Lett 25: 5384-8 (2015)


BindingDB Entry DOI: 10.7270/Q2WS8W3R
More data for this
Ligand-Target Pair