OpenSourceTB:OSTB Series 2: Difference between revisions
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Matthew Todd (talk | contribs) (inserted predicted targets) |
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==Starting Point== | ==Starting Point== | ||
GSK2290170A, identified by GSK in a high throughput screen. | GSK2290170A, identified by GSK in a high throughput screen (to be published shortly). | ||
[[Image:GSK2290170A.png|thumb|center|250px|GSK2290170A, the Starting Point for OSTB Series 2]] | [[Image:GSK2290170A.png|thumb|center|250px|GSK2290170A, the Starting Point for OSTB Series 2]] | ||
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===Known occurrences=== | ===Known occurrences=== | ||
"GSK2290170A" was, when this page was created, absent from Google. | |||
Pubchem search leads to a [https://pubchem.ncbi.nlm.nih.gov/patents/?id=US2009176778 patent]. | |||
===Predicted Target=== | |||
A prediction of the target was carried out by [http://www.crg.eu/en/programmes-groups/structural-genomics Marc Marti-Renom] as part of the original HTS paper identifying the compound. | |||
The compound (GSK2290170A) has four predictions, three from Marc's approach and one from the EBI’s approach. (The details on how the predictions were identified are in the forthcoming manuscript). | |||
Marc's predictions:<br> | |||
1) O06266 (an epoxide hydrolase). Link: GSK2290170A —> 3TH-S38-3ans_A —> S38-O06266 (i.e. the GSK compound is similar to 3TH in PDB, which was co-crystallized with 3ans (a Human soluble epoxide hydrolase in complex with a synthetic inhibitor). In turn, the model of the Tuberculosis epoxide hydrolase (O06266) was based on 3ans template and the binding site was conserved. Thus, the path links GSK2290170A to O06266.<br> | |||
2) A2VJ47 (an epoxide hydrolase ephB), GSK2290170A —> 3TH-S38-3ans_A —> S38-A2VJ47 <br> | |||
3) P64411 (Heat shock protein 90, GSK2290170A —> 3TH-PFT-3k99_A —> PFT-P64411 <br> | |||
The EBI prediction:<br> | |||
P96222 (HTH-type transcriptional regulator Eth) - details required from John Overington's team. | |||
Revision as of 15:43, 21 January 2015
Starting Point
GSK2290170A, identified by GSK in a high throughput screen (to be published shortly).
Biological Properties
Known occurrences
"GSK2290170A" was, when this page was created, absent from Google. Pubchem search leads to a patent.
Predicted Target
A prediction of the target was carried out by Marc Marti-Renom as part of the original HTS paper identifying the compound.
The compound (GSK2290170A) has four predictions, three from Marc's approach and one from the EBI’s approach. (The details on how the predictions were identified are in the forthcoming manuscript).
Marc's predictions:
1) O06266 (an epoxide hydrolase). Link: GSK2290170A —> 3TH-S38-3ans_A —> S38-O06266 (i.e. the GSK compound is similar to 3TH in PDB, which was co-crystallized with 3ans (a Human soluble epoxide hydrolase in complex with a synthetic inhibitor). In turn, the model of the Tuberculosis epoxide hydrolase (O06266) was based on 3ans template and the binding site was conserved. Thus, the path links GSK2290170A to O06266.
2) A2VJ47 (an epoxide hydrolase ephB), GSK2290170A —> 3TH-S38-3ans_A —> S38-A2VJ47
3) P64411 (Heat shock protein 90, GSK2290170A —> 3TH-PFT-3k99_A —> PFT-P64411
The EBI prediction:
P96222 (HTH-type transcriptional regulator Eth) - details required from John Overington's team.
Strings
GSK2290170A ClC1=C(C(NCC2=CC=CS2)=O)N=C3C(C(F)(F)F)=CC(C#N)=CN31 InChI=1S/C15H8ClF3N4OS/c16-12-11(14(24)21-6-9-2-1-3-25-9)22-13-10(15(17,18)19)4-8(5-20)7-23(12)13/h1-4,7H,6H2,(H,21,24) LWIBMEYBVJUXDE-UHFFFAOYSA-N
Licence
Content is CC-BY-4.0.
Contact
To discuss this project or page, see the contact info on the OSTB Main Page
