Table 3.

Virtual screen output for computationally potent hits for the binding site of 1SSK sorted on the basis of good complex interaction.

Lig No	ZINC id	Docking score	log Po/w	MM-GBSA (ΔGbind)	QPlog HERG	P Caco	BBB permeant	logKhsa	P-gp inhibitor	% Human Oral Abs	Rule Of Five	Rule Of Three	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor	Leadlikeliness
1	ZINC000003833811	−7.165	−3.174	−24.61015	−1.749	10.398	No	−6.223	Yes	13.602	1	1	No	No	No	No	1
2	ZINC000000156452	−6.813	1.64	−32.41165	−3.016	41.339	No	−3.959	No	65.478	0	0	No	No	No	No	0
3	ZINC000019924840	−6.725	3.109	−31.91928	−4.827	549.135	Yes	−2.978	Yes	94.186	0	1	Yes	Yes	Yes	No	0
4	ZINC000000147804	−6.622	1.723	−27.69639	−2.854	42.609	No	−3.103	No	66.197	0	0	No	No	No	No	0
5	ZINC000004325120	−6.459	0.766	−40.18159	−4.476	70.305	No	−4.1	No	64.486	0	0	No	No	Yes	No	0
6	ZINC000012410539	−6.215	1.516	−29.58703	−6.478	266.316	Yes	−5.081	Yes	79.229	0	0	Yes	Yes	No	Yes	1
7	ZINC000000141114	−6.183	1.598	−17.94346	−4.126	1519.174	Yes	−2.236	No	93.246	0	0	No	No	No	No	1
8	ZINC000000139516	−6.067	3.194	−44.13411	−4.312	1832.438	Yes	−0.988	Yes	100	0	0	Yes	Yes	No	Yes	0
9	ZINC000000148164	−6.061	4.11	−34.84414	−4.762	1577.296	Yes	−1.346	No	100	0	0	Yes	Yes	Yes	No	1
10	ZINC000000146622	−6.006	0.612	−33.01976	−2.52	22.486	No	−4.627	No	54.725	0	1	No	No	No	No	0
11	ZINC000000135628	−5.99	0.406	−31.47537	−4.077	186.461	No	−4.331	No	69.961	0	0	No	No	No	No	0
12	ZINC000000158172	−5.806	3.497	−36.75966	−4.545	1679.706	Yes	−1.623	No	100	0	0	Yes	Yes	Yes	Yes	0
13	ZINC000019520618	−5.736	5.171	−27.43031	−4.96	1713.442	No	−2.547	Yes	100	1	1	No	Yes	No	Yes	2
14	ZINC000000146742	−5.692	2.471	−23.93204	−4.773	1032.431	Yes	−1.31	Yes	95.358	0	0	Yes	Yes	No	Yes	0
15	ZINC000003833811	−7.165	−3.174	−30.51850	−1.749	10.398	Yes	−6.223	No	13.602	1	1	Yes	Yes	No	Yes	1

QPlog Po/w – Predicted octanol/gas partition coefficient (−2.0–6.5).

QPlog HERG – Predicted IC50 value for the blockage of HERG K + channels (concern below –5).

QPPCaco – Predicted apparent Caco-2 cell permeability in nm/sec. (25 poor, >500 great).

QPlogBB – Predicted brain/blood partition coefficient (–3.0–1.2).

QPlogKhsa – Prediction of binding to human serum albumin (−1.5–1.5).

For Leadlikeliness and drug-likeliness (Rule of five and three) – 0 = YES, 1 or above = NO.