AILDE

Job detail

Selected Ligand: Z48

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
91	5641	NO2	-4.13	0.89	-3.24	221.74
101	5614	NO2	-3.23	0.39	-2.84	114.86
189	5609	Br	-1.39	-0.98	-2.37	51.76
61	5606	NO2	-2.12	0.09	-2.03	29.41
21	5593	NO2	-1.79	-0.17	-1.96	26.16
9	5616	Br	-1.29	-0.33	-1.62	14.91
218	5600	NH2	-1.11	-0.5	-1.61	14.65
179	5635	Br	-0.88	-0.73	-1.61	14.56
51	5595	NO2	-1.79	0.28	-1.51	12.4
99	5641	Br	-1.42	-0.01	-1.43	10.81

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
5589	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5591	Low	Low	Low	Low	Low	Low	Middle	Low	Low	Low
5593	Middle	Middle	Middle	Middle	Low	Middle	Middle	Middle	Middle	Middle
5595	Middle	Middle	Middle	Middle	Low	Low	Middle	Middle	Middle	Middle
5597	Low	Low	Low	Low	Middle	Low	Middle	Low	Low	Low
5600	Low	Low	Low	Low	Low	Low	Middle	Middle	Low	Middle
5606	Middle	Low	Low	Middle	Low	Low	Low	Middle	Low	Low
5607	Middle	Low	Low	Low	Low	Low	Low	Middle	Low	Low
5608	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5609	Middle	Low	Low	Middle	Low	Low	Low	Low	Low	Low
5614	Middle	Low	Low	Middle	Low	Low	Low	High	Low	Low
5616	Middle	Low	Middle	Middle	Low	Low	Middle	Middle	Middle	Low
5618	Low	Middle	Middle	Low	Low	Low	Middle	Middle	Low	Low
5623	Low	Middle	Middle	Low	Low	Low	Low	Middle	Low	Low
5627	Low	Low	Middle	Low	Middle	Low	Middle	Middle	Middle	Middle
5628	Middle	Middle	Low	Low	Low	Middle	Low	Middle	Low	Low
5629	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
5630	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5633	Middle	Low	Low	Middle	Low	Low	Low	Low	Low	Low
5635	Middle	Low	Low	Middle	Low	Low	Low	Low	Low	Low
5637	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
5639	Low	Low	Low	Low	Low	Low	Low	Middle	Low	Low
5641	Middle	Low	Middle	Middle	Low	Low	Middle	High	Middle	Low