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.)

ID IC50 Target Pub Notes
NCI-227186 16 uM Tc cruzain (Link)
NCI-67436 63 uM Tc cruzain (Link)
NCI-260594 66 uM Tc cruzain (Link)
Compound 5 237 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 6 3.2 uM
6.9 uM
EcUPPS
SaUPPS
(Link) Not a bisphosphonate like other FPPS and UPPS inhibitors.
Compound 7 37 uM
16 uM
EcUPPS
SaUPPS
(Link) Not a bisphosphonate like other FPPS and UPPS inhibitors.
 Compound 8 42 uM
12 uM
EcUPPS
SaUPPS
(Link) Not a bisphosphonate like other FPPS and UPPS inhibitors.
V1 2.16 uM TbREL1 (Link)
V2 1.53 uM TbREL1 (Link)
V3 8.36 uM TbREL1 (Link)
V4 1.59 uM TbREL1 (Link) Effective against the whole-cell parasite: EC50: 2.16 uM
1 3.6 uM TbGalE (Link)
2 5.6 uM TbGalE (Link)
3 5.0 uM TbGalE (Link) Effective against the whole-cell parasite: EC50: 4.4 uM
4 4.6 uM TbGalE (Link)
5 2.8 uM TbGalE (Link)
6 6.8 uM TbGalE (Link)
7 0.9 uM TbGalE (Link)
8 4.2 uM TbGalE (Link)
9 8.0 uM TbGalE (Link)
10 3.8 uM TbGalE (Link)
11 3.2 uM TbGalE (Link)
12 2.6 uM TbGalE (Link)  Effective against the whole-cell parasite: EC50: 24.4 uM
13 3.3 uM TbGalE (Link) Effective against the whole-cell parasite: EC50: 28.5 uM
14 1.8 uM TbGalE (Link)
Compound 1 33.5 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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