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. Author manuscript; available in PMC: 2015 Jul 1.
Published in final edited form as: J Comput Aided Mol Des. 2014 Jun 24;28(7):765–778. doi: 10.1007/s10822-014-9758-7

Table 2.

Identified inhibitors of BoNT/A from in silico screening. IC50 values were measured using BoNT/A 1-448 and the listed FRET substrate (continuous assay).

Inhibitor CID Structure SNAPtide IC50 ( M) YFP-(141-206)-CFP
IC50 ( M)
C1 24761252 graphic file with name nihms607957t1.jpg >200 56 ± 21
(Ki = 31 ± 4 M)1
130 ± 30
C2 16192427 graphic file with name nihms607957t2.jpg 0.5 ± 0.2 0.10 ± 0.06
(Ki = 0.09 ± 0.01 M)
C3 2917753 graphic file with name nihms607957t3.jpg 130 ± 801 160 ± 201
C4 16745487 graphic file with name nihms607957t4.jpg ND* 0.4 ± 0.2
C5 24790597 graphic file with name nihms607957t5.jpg 26 ± 11 >100
C6 1742967 graphic file with name nihms607957t6.jpg 8 ± 3 43 ± 7
C7 5515977 graphic file with name nihms607957t7.jpg 50 ± 20 70 ± 30
C8 9659590 graphic file with name nihms607957t8.jpg 6 ± 6 >200
*

partial inhibition

1

Buffer used for measurement contained reducing agent (20mM HEPES pH 8.0, 1.25mM DTT, 0.01% Tween-20).