AILDE

Job detail

Selected Ligand: LIG

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Compound Number	Hydrogen Number	Substitution	ΔΔH(Kcal/mol)	-TΔΔS(Kcal/mol)	ΔΔG(Kcal/mol)
107	1455	NH2	6.42	1.19	7.61
108	1455	NO2	2.46	1.01	3.47
109	1455	OCH3	4.53	1.64	6.17
115	1470	COOH	4.85	1.12	5.97
122	1444	CF3	6.15	1.8	7.95
123	1444	CH3	1.4	3.04	4.44
125	1444	COOH	38.7	1.12	39.82
129	1444	OCH3	4.54	4.18	8.72
142	1441	CF3	2.68	2.76	5.44
145	1441	COOH	34.44	2.46	36.9

Hydrogen Number	-Br	-CF3	-CH3	-Cl	-COOH	-F	-NH2	-NO2	-OCH3	-OH
1421	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1427	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1429	Low	Low	Low	Low	Low	Low	Low	Middle	Low	Low
1431	Low	Low	Low	Low	Low	Low	Middle	Middle	Low	Low
1433	Low	Low	Low	Low	Low	Low	Middle	Low	Low	Low
1439	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1441	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1444	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1448	Low	Low	Low	Low	Low	Low	Low	Low	Low	Middle
1449	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1452	Middle	Low	Middle	Middle	Low	Low	Low	Middle	Low	Low
1453	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1454	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1455	Low	Low	Low	Low	Low	Low	Low	Low	Low	Low
1457	Low	Low	Low	Low	Low	Low	Low	Middle	Middle	Low
1461	Low	Middle	Middle	Low	Low	Low	Middle	Middle	Middle	Low
1464	Middle	Low	Low	Middle	Low	Middle	Middle	Low	Low	Middle
1466	Middle	Middle	Middle	Middle	Low	Middle	Middle	Low	Middle	Low
1468	Middle	Middle	Middle	Middle	Low	Middle	Middle	Middle	Low	Low
1470	Middle	Low	Low	Low	Low	Low	Low	Low	Low	Low
1472	Middle	Low	Low	Low	Low	Low	Middle	Middle	Low	Low