Brief Information of the Compound and Protein
Compound Name
 Compound Info 
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
 Protein Info 
Tyrosine-protein kinase BTK
Protein Classification
Enzyme
>
Kinase
>
Protein Kinase
>
TK protein kinase group
>
Tyrosine protein kinase Tec family
Uniprot ID
Q06187
Gene Name
BTK
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000752 PBMC iPSC #1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 4.6 nM
   TI
   LI
   LO
   TS
CL000003 Ramos
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 3.5 nM
   TI
   LI
   LO
   TS
2
IC50 = 14 nM
   TI
   LI
   LO
   TS
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 0.6 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.9 nM
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  11
1
IC50 = 0.3 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.34 nM
   TI
   LI
   LO
   TS
3
IC50 = 0.4 nM
   TI
   LI
   LO
   TS
4
IC50 = 0.5 nM
   TI
   LI
   LO
   TS
5
IC50 = 1 nM
   TI
   LI
   LO
   TS
6
IC50 = 1.8 nM
   TI
   LI
   LO
   TS
7
IC50 = 3.4 nM
   TI
   LI
   LO
   TS
8
IC50 = 3.89 nM
   TI
   LI
   LO
   TS
9
IC50 = 12 nM
   TI
   LI
   LO
   TS
10
IC50 = 17 nM
   TI
   LI
   LO
   TS
11
Ki = 4.8 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.08 nM
2 IC50 = 0.11 nM
3 IC50 = 0.2 nM
4 IC50 = 0.21 nM
5 IC50 = 0.33 nM
6 IC50 = 0.4 nM
7 IC50 = 0.42 nM
8 IC50 = 0.46 nM
9 IC50 <= 0.5 nM
10 IC50 = 0.5 nM
11 IC50 < 0.5 nM
12 IC50 = 0.54 nM
13 IC50 = 0.6 nM
14 IC50 = 0.64 nM
15 IC50 = 0.7 nM
16 IC50 = 0.72 nM
17 IC50 = 0.8 nM
18 IC50 = 0.89 nM
19 IC50 = 1 nM
20 IC50 = 1.2 nM
21 IC50 = 1.5 nM
22 IC50 = 2.2 nM
23 IC50 = 2.3 nM
24 IC50 = 4 nM
25 IC50 = 5 nM
26 IC50 = 12.9 nM
27 IC50 = 14 nM
28 IC50 = 810 nM
29 IC50 = 1002 nM
30 Kd = 0.64 nM
31 Kd = 1.9 nM
32 Ki = 425 nM