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. 2011 Nov 17;51(12):3180–3198. doi: 10.1021/ci200319e

Figure 3.

Figure 3

Illustration of an unfavorable protein–ligand contact with a potential desolvation penalty in factor Xa. With R = NHCH2CHF2 the Ki against factor Xa is 1100 nM, while with R = OCH2CHF2 the Ki is 21 nM. The model is built on the basis of the X-ray structure of the close analogue R = OCH3 by replacing O with NH and H with CHF2, respectively (PDB code 2vvc).(58)