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BDBM50039974 CHEMBL3358341

SMILES: CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(N3CCc4cc(cc(F)c4C3=O)C(C)(C)C#N)c2CO)nc1

InChI Key: InChIKey=AGMLIXLHTZGRPZ-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50039974   
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
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50039974
PNG
(CHEMBL3358341)
Show SMILES CN1CCN(CC1)c1ccc(Nc2cc(cn(C)c2=O)-c2cccc(N3CCc4cc(cc(F)c4C3=O)C(C)(C)C#N)c2CO)nc1
Show InChI InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK in human whole blood assessed as decrease in CD69 positive cells


Bioorg Med Chem Lett 25: 367-71 (2014)


Article DOI: 10.1016/j.bmcl.2014.11.030
BindingDB Entry DOI: 10.7270/Q2BZ67N2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)