AILDE

Job detail

Selected Ligand: LIG

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement
44	4550	OCH3	0.04	-0.11	-0.07	1.12
48	4550	Br	2.26	-1.14	1.12	0.15
205	4557	COOH	0.89	0.38	1.27	0.12
206	4557	NO2	1.07	0.2	1.27	0.12
238	4574	Br	1.74	-0.29	1.45	0.09
46	4550	NO2	2.31	-0.59	1.72	0.06
16	4566	NO2	1.31	0.47	1.78	0.05
6	4575	NO2	2.05	-0.13	1.92	0.04
8	4575	Br	2.46	-0.57	1.89	0.04
10	4575	CH3	2.67	-0.76	1.91	0.04

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
4545	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4546	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4547	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4549	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4550	Low	Low	Low	Low	Low	Low	Low	Low	Middle	Low
4553	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4554	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4557	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4560	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4561	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4563	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4564	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4566	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4567	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4569	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4570	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4572	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4574	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4575	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4577	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4578	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4580	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4582	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4583	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4587	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4588	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4589	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4590	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4593	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4594	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4595	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4596	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4598	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4599	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4601	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
4602	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low