Compound name
Afatinib (dimaleate)
Protein family
Protein Kinase
Target name
EGFR
Affinity biochemical (nM)
0.3
Affinity on-target cellular (nM)
13
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
1956
UniProt ID
P00533
Synonyms
ERBB1
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
EGFR-phosphorylation in A431 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