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BDBM50039971 CHEMBL3358339

SMILES: CN(C)c1cc(F)c2c(ccn(-c3cccc(c3CO)-c3cc(Nc4ccc(cn4)C(=O)N4CCOCC4)c(=O)n(C)c3)c2=O)c1

InChI Key: InChIKey=PCVMXQPADBQRFE-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 = 50039971   
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))
BDBM50039971
PNG
(CHEMBL3358339)
Show SMILES CN(C)c1cc(F)c2c(ccn(-c3cccc(c3CO)-c3cc(Nc4ccc(cn4)C(=O)N4CCOCC4)c(=O)n(C)c3)c2=O)c1
Show InChI InChI=1S/C34H33FN6O5/c1-38(2)24-15-21-9-10-41(34(45)31(21)27(35)17-24)29-6-4-5-25(26(29)20-42)23-16-28(33(44)39(3)19-23)37-30-8-7-22(18-36-30)32(43)40-11-13-46-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37)
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 40n/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)