Ibrutinib - Small Molecule (ID:10129-101)

HMS LINCS ID: 10129-101
Name: Ibrutinib
Alternative Names: PCI-32765
LINCS ID: LSM-1129
PubChem CID: 16126651
ChEBI ID:
ChEMBL ID:
Molecular Mass: 440.20
InChi: InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)
InChi Key: XYFPWWZEPKGCCK-UHFFFAOYSA-N
SMILES: C=CC(=O)N1CCCC(C1)N2C3=C(C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=NC=N3)N
Relevant Citations:
Comments:
Date Publicly Available:
Most Recent Update: 2016-04-04

Target Affinity:

(see Study 20000)
Target Affinity Spectrum Value HUGO Gene Name
1
(Kd <100 nM)
BLK, BMX, BTK, EGFR, RET
2
(equivalent to 100 nM ≤ Kd < 1µM)
AURKA, AURKB, CSK, EIF2AK3, EPHB2, ERBB2, ERBB3, ERBB4, FGFR1, FGFR2, FLT1, HCK, INSRR, JAK3, LCK, MAP2K5, MAP3K11, MAP3K9, NTRK1, NUAK1, PF3D7_0217500, PKD1, PTK6, RIPK2, SRC, SRC, SRMS, STK26, TEK, YES1
10
(confirmed non-binding)
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Datasets:

HMS Dataset ID Dataset Title HMS Dataset Type
20000
Target Affinity Spectrum (TAS) vectors for compounds in the HMS LINCS small molecule library.
Analysis
20206
PCI-32765 KiNativ -- single dose experiment
 KiNativ
20214
Ibrutinib KiNativ -- single dose experiment
 KiNativ
20222
Ibrutinib KINOMEscan
 KINOMEscan

Batch Information:

HMS LINCS Batch ID Provider Provider Batch ID
10129-101-1 Haoyuan chemexpress HM-096_TM-20110701