Table 2.

GoldScore (GS) values, predicted ΔG [kcal/mol], Ki [µM] and mean RMSD (gray column) for Compounds 1–4 docked to complexes with WPD-loop in open and closed position.

Open
1ONZ							3EAX
	GS	ΔG [kcal/mol] *			Ki[µM] *	RMSD	GS	ΔG[kcal/mol] *		Ki[µM] *	RMSD
1	40.80	−5.03			147.91	0.1	38.86	−5.81		48.98	0.16
2	51.52	−7.65			1.23	0.12	48.42	−7.08		4.57	5.19
3	48.04	−6.68			7.94	0.62	46.65	−6.57		9.55	5.48
4	60.94	−8.36			0.28	0.09	45.56	−7.74		1.17	6.93
Closed
	1Q6J				2FJN				5KAD
	GS	ΔG[kcal/mol] *	Ki[µM] *	RMSD	GS	ΔG[kcal/mol] *	Ki[µM] *	RMSD	GS	ΔG[kcal/mol] *	Ki[µM] *	RMSD
1	34.84	−4.66	263.03	0.21	33.94	−5.08	173.78	13.29	32.60	−5.77	54.95	9.35
2	18.17	−5.17	151.36	16.64	30.26	−5.95	18.62	13.08	37.61	−6.49	8.51	4.24
3	24.38	−5.42	56.23	14.98	32.05	−5.55	60.26	17.17	32.11	−5.49	53.70	6.98
4	37.55	−7.28	1.95	5.01	41.39	−6.95	4.37	7.66	43.66	−7.08	2.57	6.3

* Values predicted with KDEEP web service.