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. Author manuscript; available in PMC: 2015 Dec 22.
Published in final edited form as: J Med Chem. 2015 Jun 24;58(13):5208–5217. doi: 10.1021/acs.jmedchem.5b00092

Table 2.

Thermodynamic Parameters of Ligand Association with BioA

ID ΔH, kcal mol−1 KA, 104 M−1 ΔG, kcal mol−1 −TΔS, kcal mol−1 KD, (μM) ligand H-bonds LEa
F2 −5.4 ± 0.0 14.6 ± 1.3 −7.0 ± 0.1 −1.6 ± 0.1 6.9 ± 0.7 3 0.50
F3 −6.3 ± 0.2 6.8 ± 1.3 −6.6 ± 0.1 −0.2 ± 0.1 15.0 ± 2.7 2 0.47
F5 −12.9 ± 0.6 8.6 ± 0.1 −6.7 ± 0.0 6.2 ± 0.6 11.7 ± 0.2 3 0.45
F7 −4.9 ± 0.2 2.4 ± 0.4 −6.0 ± 0.1 −1.1 ± 0.2 41.8 ± 6 2 0.43
F9 −3.3 ± 0.2 4.6 ± 0.3 −6.3 ± 0.0 −3.0 ± 0.2 21.7 ± 1.5 1 0.45
F10 −1.4 ± 0.2 3.3 ± 0.5 −6.1 ± 0.1 −4.8 ± 0.1 30.3 ± 4.0 3 0.55
F5.1 −11.3 ± 0.5 14.9 ± 1.7 −7.0 ± 0.1 4.3 ± 0.5 6.8 ± 0.8 3 0.47
a

Ligand efficiency was calculated using the equation LE = (−ΔG)/N where N is the number of non-hydrogen atoms in the molecule.