Table 3.

Interaction result between the selected 4 ligands in complex with the protein XIAP.

Compounds ID	Conventional hydrogen bonds	Pi donor hydrogen bond	Alkyl bond	Carbon hydrogen bond	Unfavorable donor-donor bond	Unfavorable acceptor-acceptor	Pi-alkyl bond
ZINC77257307	ASP309 (2.26 Å), THR308 (2.09 Å), GLU314 (2.51 Å)	TRP310 (2.98 Å)	LYS299 (5.03 Å)				TRP323 (4.36 Å, 5.03 Å)
ZINC1070004335	TRP317 (2.6 Å), GLN333 (2.56 Å), GLU332 (2.30 Å)		ARG286 (5.38 Å)	HIS302 (3.51 Å)
ZINC247950187	ALA263 (2.32 Å), ARG268 (2.08 Å), HIS302 (2.51 Å), GLU332 (2.53 Å, 2.90 Å), ASN255 (3.46 Å, 3.23 Å, 2.98 Å, 3.57 Å)	Pi-sigma	Pi-pi T shaped	ASN255, HIS302 (3.78 Å), GLU332 (3.18 Å)	ARG268 (1.60 Å)	ALA263 (2.67 Å)	ARG286 (4.62 Å, 5.38 Å)
		TYR265 (3.67 Å)	TYR329 (5.36 Å)
ZINC107434573	ASN249 (2.28 Å), GLY306 (2.48 Å), THR308 (2.54 Å)