Table 3. Binding energies of identified off-targets with gefitinib and their comparison with data previously reported in high throughput in vitro studies.

S. No.	Name	Gene Name	mmGBSA DG binding energy (kcal/mol)	Anastassiadis et al. (% activity)	Davis et al. (Kd)	Apsel et al. (IC50)	ChEMBL (Ki)
1	Mitogen-activated protein kinase10	MAPK10, JNK3	−103.446	96.64	3200	—	794.33
2	Serine/Threonine-protein kinase pim-1	PIM1	−102.399	86.45	—	—	1995.26
3	Dihydroorotate dehydrogenase (quinone) mitochondrial	DHODH	−100.487	—	—	—	—
4	Receptor tyrosine-protein kinase erbB-4	ERBB4, HER4	−100.195	24.15	410	—	158.49
5	Estradiol 17-beta-dehydrogenase 1	HSD17B1	−97.635	—	—	—	—
6	Serine/Threonine-protein kinase Chk2	CHEK2, CHK2	−94.826	83.95	800	—	630.96
7	Serine/Threonine-protein kinase Chk1	CHEK1, CHK1	−94.712	95.27	—	—	6309.57
8	Tyrosine-protein kinase Lck	LCK	−93.312	68.44	630	—	398.11
9	Hepatocyte growth factor receptor	MET	92.659	—	3500	—	—
10	Mitogen activated protein kinase 14	MAPK14	−91.953	74.59	ND	—	501.19
11	tyrosine-protein kinase BTK	BTK	−90.291	60.56	—	—	1258.93
12	Tyrosine-protein kinase ABL1	ABL1, JTK7	−89.891	86.35	230	1200	630
13	Mitogen-activated protein kinase kinase kinase 9	MAP3K9, MLK1	−89.843	109.52	—	—	—
14	Activin receptor type-1	ACVR1, ALK2	−88.685	105.63	—	—	3981.07
15	Epidermal growth factor receptor	EGFR, ERBB, HER1	−88.354	2.97	1	—	0.4
16	High affinity nerve growth factor receptor	NTRK1	−87.784	—	—	—	—
17	Serine/Threonine-protein kinase 25	STK25	−86.644	97.38	—	—	—
18	proto-oncogene tyrosine protein kinase Src	SRC	−86.531	79	3800	1100	1995.26
19	Cyclin-dependent kinase 2	CDK2, CDKN2	−86.307	100.65	—	—	6309.57
20	Serine/Threonine-protein kinase 17B	STK17B, DRAK2	−84.931	—	3800	—	—
21	protein kinase C iota type	PRKCI	−84.923	—	—	—	5011.87
22	Ephrin type-B receptor 4	EPHB4, HTK, MYK1	−83.961	70.89	2500	1000
23	Tyrosine-protein kinaseITK/TSK	ITK, EMT, LYK	−83.127	99.94	—	—	—
24	Myotonin protein kinase	DMPK, MDPK	−81.558	90.09	6900	—	—
25	Serine/Threonine-protein kinase10	STK10, LOK	−80.265	38.59	470	—	—
26	Aurora kinase A	AURKA, STK15, STK6	−74.879	95.27	—	—	3162.28
27	Bone morphogenetic protein receptor type-1B	BMPR1B	−78.885	—	—	—	—
28	Serine/Threonine-protein kinase receptor R3	ACVRL1, ALK1	−78.538	96.86	—	—	—
29	ALK tyrosine kinase receptor	ALK	−78.228	98.75	—	—	1258.93
30	Fibroblast growth factor receptor 2	FGFR2, BEK	−77.977	98.73	—	—	—
31	mitogen activated protein kinase 8	MAPK8, JNK1	−77.826	93.07	—	—	—
32	FIbroblast growth factor receptor 1	FGFR1	−76.2	96.4	−	—	3981.07
33	MAP kinase-activated protein kinase 2	MAPKAPK2	−75.845	97.5	—	—
34	Insulin-like growth factor 1 receptor	IGF1R	−75.531	92.33	—	—	1258.93
35	Activated CDC42 kinase1	TNK2, ACK1	−74.789	72.8	—	—
36	Mast/stem cell growth factor receptor Kit	KIT, SCFR	−73.003	96.4	1800	—	—
37	STE20-like serine/threonine-protein kinase	SLK, STK2	−71.754	83.71	920	—	398.11
38	cAMP-dependent protein kinase catalytic subunit alpha	PRKACA, PKACA	−69.932	—	—	—	5011.87
39	Mitogen-activated protein kinase 1 (Rat; identical to Human)	MAPK1, ERK2	−69.262	103.1	—	—
40	Tyrosine-protein kinase SYK	SYK	−65.782	104.18	—	—	1584.89
41	Dual specificity protein kinase TTK	TTK	−64.705
42	Cyclin-dependent kinase 6	CDK6, CDKN6	−63.744	98.69	—	—	—