AILDE

Job detail

Selected Ligand: HC3

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Screening Result for All Compounds

Compound Number	Molecule	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)	Activitiy Improvement	Binding Mode
50		7006	F	3.9	-0.59	3.31	0.00
53		7016	COOH	44.97	-0.61	44.36	0.00
58		7016	NH2	49.11	-0.79	48.32	0.00
63		6979	COOH	48.91	-0.65	48.26	0.00
64		6979	OH	3.66	-0.37	3.29	0.00
68		6979	NH2	57.67	-0.89	56.78	0.00
70		6979	F	4.58	-0.64	3.94	0.00
73		6978	COOH	41.03	1.04	42.07	0.00
74		6978	OH	2.25	1.15	3.4	0.00
78		6978	NH2	60.17	0.65	60.82	0.00

Activity Improvement Level Matrix

Low: Fold<=1, Middle: 1<Fold<=100, High: Fold>100

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
6978	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6979	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6980	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6983	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
6984	Middle	Low	Middle	Middle	Low	Low	Low	Middle	Low	Low
6985	Middle	Low	Low	Middle	Low	Low	Low	Middle	Low	Low
6987	Low	High	Middle	Low	Low	Low	Middle	High	Middle	Low
6989	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6990	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6992	Middle	Middle	Low	Middle	Low	Low	Low	Middle	Low	Low
6993	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6995	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6996	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
6999	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7000	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7001	Middle	Low	Low	Middle	Low	Low	Low	Middle	Middle	Low
7002	Middle	Low	Middle	Low	Low	Low	Low	Middle	Low	Low
7004	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7006	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7007	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7009	Middle	Low	Low	Low	Low	Low	Low	Middle	Low	Low
7010	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7012	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7015	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7016	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7017	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7019	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7020	Middle	Middle	Middle	Middle	Low	Low	Low	Low	Middle	Low
7022	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7023	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7025	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7027	Middle	Low	Middle	Low	Low	Low	Low	Middle	Low	Low
7029	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7030	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7032	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7036	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
7037	Middle	Low	Low	Middle	Low	Low	Low	Low	Low	Low
7038	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7040	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7041	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
7043	Middle	Middle	Middle	Middle	Low	Low	Low	Middle	Low	Low
7044	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7047	Low	Low	Low	Low	Low	Low	Low	Middle	Low	Low
7048	Middle	Low	Low	Middle	Low	Low	Low	Middle	Low	Low
7050	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
7051	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low

Heat Map Result Analysis

the redder the higher activity for this compound

Screening Activity Analysis

Key Laboratory of Pesticide & Chemical Biology of Ministry of Education College of Chemistry

Central China Normal University

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