Validated Ligands

Computer-aided drug discovery is one of my research interests. Together with excellent collaborators, I’ve used computational techniques to identify small-molecule ligands that bind to diverse drug targets.  These molecules have the potential to be developed into novel therapeutics. (List last updated 8/9/2015.)

IDIC50TargetPubNotes
NCI-22718616 uMTc cruzain(Link)
NCI-6743663 uMTc cruzain(Link)
NCI-26059466 uMTc cruzain(Link)
Compound 5237 uM
20.8 uM
46.3 uM
5.7 uM
6.7 uM
HsFPPS
TbFPPS
SaFPPS
EcUPPS
SaUPPS
(Link)Not a bisphosphonate like other FPPS and UPPS inhibitors.
 Compound 63.2 uM
6.9 uM
EcUPPS
SaUPPS
(Link)Not a bisphosphonate like other FPPS and UPPS inhibitors.
Compound 737 uM
16 uM
EcUPPS
SaUPPS
(Link)Not a bisphosphonate like other FPPS and UPPS inhibitors.
 Compound 842 uM
12 uM
EcUPPS
SaUPPS
(Link)Not a bisphosphonate like other FPPS and UPPS inhibitors.
V12.16 uMTbREL1(Link)
V21.53 uMTbREL1(Link)
V38.36 uMTbREL1(Link)
V41.59 uMTbREL1(Link)Effective against the whole-cell parasite: EC50: 2.16 uM
13.6 uMTbGalE(Link)
25.6 uMTbGalE(Link)
35.0 uMTbGalE(Link)Effective against the whole-cell parasite: EC50: 4.4 uM
44.6 uMTbGalE(Link)
52.8 uMTbGalE(Link)
66.8 uMTbGalE(Link)
70.9 uMTbGalE(Link)
84.2 uMTbGalE(Link)
98.0 uMTbGalE(Link)
103.8 uMTbGalE(Link)
113.2 uMTbGalE(Link)
122.6 uMTbGalE(Link) Effective against the whole-cell parasite: EC50: 24.4 uM
133.3 uMTbGalE(Link)Effective against the whole-cell parasite: EC50: 28.5 uM
141.8 uMTbGalE(Link)
Compound 133.5 uM
0.7 uM
HsETR1
TbGalE
(Link)
41 compounds Hs Estrogen Receptor — Ongoing project, not yet published.
1 compound PfENR — Ongoing project, not yet published.
1 compound PfDHFR — Ongoing project, not yet published.

 

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