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. Author manuscript; available in PMC: 2012 Nov 28.
Published in final edited form as: J Chem Inf Model. 2011 Nov 2;51(11):2868–2881. doi: 10.1021/ci2001617

Table 5.

Glide XP best scoring complexes for the holo mAhR models bound to TCDD and the THS ligands, compared to the experimental relative affinity (IC50) values obtained with in vitro synthesized mAhR

Ligand Glide XP score Experimental IC50 (M), in vitro synthesized mAhR
complex derived from the templates complex obtained by docking
TCDD −8.70 1×10−9 a
THS-017 −6.71 −6.78 0.63×10−6
THS-020 −6.56 −6.68 4.2×10−6
a

C57 mAhR TCDD binding affinity.37,38