Molecular docking for low activity compound 1g.

Conformer	Binding energy (kcal mol−1)	Inhibition constant (Ki) (μM)	Intermolecular energy (kcal mol−1)	Internal energy (kcal mol−1)
1	−5.79	57.40	−6.38	−0.20
2	−5.76	60.25	−6.36	−0.20
3	−5.73	63.54	−6.32	−0.20
4	−5.71	65.63	−6.30	−0.07
5	−5.69	69.10	−6.28	−0.20
6	−5.66	71.39	−6.25	−0.20
7	−5.61	77.81	−6.20	−0.20
8	−5.34	121.82	−5.94	−0.20
9	−4.99	220.99	−5.58	−0.20
10	−4.86	272.58	−5.46	−0.20