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. Author manuscript; available in PMC: 2013 Dec 18.
Published in final edited form as: Biochemistry. 2012 Dec 10;51(50):10087–10098. doi: 10.1021/bi301305k

Table 1.

Cruzain inhibitors used for NMR titration experiments.

Compound Structure aZINC/SMDC
Number		 Inhibitor
Class		 Inhibitory/Binding
Constant against
Cruzain (μM)		 Ref.
graphic file with name nihms-427099-t0006.jpg K777
(55865535)		 covalent,
irreversible		 Kd = 1.9 6
graphic file with name nihms-427099-t0007.jpg 36379291 covalent,
reversible		 IC50 = 0.01 24*** (cmpd 32)
graphic file with name nihms-427099-t0008.jpg 746694 non-
covalent;
intermediate
of cmpd 2 		n/a 24 (cmpd 32
intermediate)
graphic file with name nihms-427099-t0009.jpg 8691187 non-
covalent		 Ki = 2.0
IC50 = 1.0		 13 (cmpd 4)
graphic file with name nihms-427099-t0010.jpg 3363859 non-
covalent		 Ki = 6.0
IC50 = 7.0		 13 (cmpd 5)
graphic file with name nihms-427099-t0011.jpg 943080 non-
covalent		 Ki = 2.0 13 (cmpd 27)
graphic file with name nihms-427099-t0012.jpg 2236859 non-
covalent		 Ki = 2.0 13 (cmpd 29)
graphic file with name nihms-427099-t0013.jpg 43120874 non-
interacting/
aggregator		 n/a Ellman
personal
comm.; 12
a

ZINC database;46 SMDC = UCSF Small Molecule Discovery Center.