Brief Information of the Compound and Protein
Compound Name
IBRUTINIB
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PubChem ID
CID: 24821094
SID: 49837088
Canonical SMILES
Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
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Compound Formula C25H24N6O2
Compound Structure
Protein Name
Tyrosine-protein kinase ITK/TSK
Protein Classification
Enzyme
>
Kinase
>
Protein Kinase
>
TK protein kinase group
>
Tyrosine protein kinase Tec family
Uniprot ID
Q08881
Gene Name
ITK
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 76.9 nM
   TI
   LI
   LO
   TS
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.7 nM
2 IC50 = 3 nM
3 IC50 = 4.9 nM
4 IC50 = 10.7 nM
5 IC50 = 13.9 nM
6 IC50 = 33.7 nM
7 IC50 = 99 nM
8 Kd = 57 nM
9 Kd = 63 nM