Table 2 The list of characterized off-targets having significant binding efficiency towards gefitinib compared to their respective reported ligands.

S. No.	Name	PDB	Ligand present in co-crystal	gefitinib MM-GBSA binding energy	known ligands MM-GBSA binding energy	∆G_gef/∆G_lig	IC50 (nM) of known ligand
1	Cyclin-dependent kinase 2	2UZD	C85	−86.307	−20.274	4.257028707	ND
2	Cyclin-dependent kinase 2	2VTQ	LZA	−74.582	−19.222	3.880033295	ND
3	Fibroblast growth factor receptor 2	3RI1	3RH	−77.977	−28.889	2.699193465	180
4	Ephrin type-B receptor 4	2×9F	UNN	−83.961	−38.83	2.16227144	140
5	STE20-like serine/threonine-protein kinase	2J51	DKI	−71.754	−33.967	2.112462096	140
6	Mitogen-activated protein kinase 14	1WBW	LI4	−81.464	−42.498	1.916890207	2
7	HTH-type transcriptional regulator TtgR	2UXH	QUE	−100.838	−55.277	1.824230693	ND
8	Serine/threonine-protein kinase pim-1	3MA3	01I	−89.67	−50.377	1.779978959	61
9	Bone morphogenetic protein receptor type-1B	3MDY	LDN	−78.885	−44.586	1.769277352	5000 (Kd)
10	Activin receptor type-1	3MTF	A3F	−80.671	−45.83	1.760222562	614 (Kd)
11	Mitogen-activated protein kinase 10	2O2U	738	−85.273	−49.501	1.722652068	400 (Ki)
12	Cyclin-dependent kinase 2	2IW6	QQ2	−80.586	−51.35	1.569347614	44000
13	Insulin-like growth factor 1 receptor	2ZM3	575	−75.531	−48.801	1.547734678	22900
14	Cyclin-dependent kinase 2	2W17	I19	−79.496	−51.79	1.534968141	60
15	Serine/threonine-protein kinase Chk1	2BRH	DFW	−70.09	−45.808	1.530082082	9.7
16	Tyrosine-protein kinase ITK/TSK	3V8T	477	−83.127	−54.685	1.520106062	0.3

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