Compound name
Afatinib (dimaleate)
Protein family
Protein Kinase
Target name
ERBB2
Affinity biochemical (nM)
5
Affinity on-target cellular (nM)
35
CG-Set
Kinase set
Recommended Concentration
100 nM
Compound EUbOPEN ID
EUB0000596aBDA
SMILES
CN(C/C=C/C(=O)NC1=C(C=C2N=CN=C(C2=C1)NC3=CC(=C(C=C3)F)Cl)O[C@@H]4COCC4)C.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
InChIKey
USNRYVNRPYXCSP-JUGPPOIOSA-N
NCBI gene ID
2064
UniProt ID
P04626
Synonyms
NEU, HER-2, CD340, HER2
Mode of action
Covalent inhibitor
Affinity biochemical definition
Kd
Affinity biochemical assay type
Competition binding assay (DiscoverX)
Affinity Biochemical Source Knowledge
https://lincs.hms.harvard.edu/db/datasets/20172/results
Affinity biochemical relation
=
Affinity on-target cellular definition
EC50
Affinity on-target cellular assay type
HER2-phosphorylation in BT-474 cells
Affinity on-target cellular relation
=
Selectivity platform
KinomeScan (DiscoverX)
Selectivity platform number of targets
442
Selectivity remarks
Closest targets: Kd(GAK) = 79 nM, Kd(BLK) = 220 nM, Kd(ABL,F317L) = 230 nM, Kd(IRAK1) = 240 nM, KD(EPHA6) = 340 nM, Kd(HIPK4) = 360 nM, Kd(ABL,Q252H) = 380 nM, Kd(ABL,E255K) = 420 nM, Kd(PHKG2) = 470 nM,Kd(ABL,H396P) = 500 nM, Kd(ABL,phos.) = 570 nM, Kd(LCK) = 570 nM, Kd(ABL,F317L, nonphos.) = 580 nM, Kd(ABL,F317I, phos.) = 750 nM, Kd(ABL,Q252H, nonphos.) = 790 nM, Kd(ABL,Y253F, phos.) = 830 nM, Kd(ABL,T315I, phos.) = 870 nM, Kd(DYRK1A) = 970 nM, others >1 µM; Screened also against 52 kinases, closest targets: IC50(LYN) = 736 nM, IC50(ABL,T315I)= 1180 nM, others >2 µM (PMID: 18408761)
Selectivity Source Knowledge
https://lincs.hms.harvard.edu/db/sm/10133-999/
Selectivity Number of Off-targets
1