[Zinc-fans] Question about "all purchasable" subset.

[John J. Irwin]

Hi Marc

marc wrote:
> Hello other Zinc fans,
> I've just recently started using the OpenEyes utilities ROCS and EON to 
> do shape/electrostatics comparison against ZINC on a couple of projects. 
>
> Quick question about the large "all purchasable" subset.   I've found a 
> number of hits from this subset, that when I follow up
> on them only list a single "vendor" (pubchem).  Are compounds listed in 
> Pubchem really purchasable?  I've never thought of Pubchem as a vendor, 
> and can't see any way of procuring compounds when I visit their website.
>
> Assuming I'm right, say in this small subset of my hits (30 compounds), 
> it appears that 5 of them appear only in PubChem.   (~16% of the hits 
> below don't appear to be purchasable, unless Zinc is mis-categorizing 
> them).  Any clarification on this issue?  thanks!
> -marc
>  
> (example hits discussed above)
> ZINC02446063 -> This is not in the current "all purchasable" (subset 6) or "everything" (subset 10) subsets.
> ZINC02662187 -> This is available from Enamine Enamine <http://www.enamine.net>: <srchdb.pl?vendors=125> T5253884 <mailto:enamine at enamine.net?SUBJECT=price%20and%20availability%20ofT5253884>
> ZINC02452477 -> Not found in subset 6 or 10
> ZINC01880905 -> available from Nanosyn Nanosyn <http://www.nanosyn.com>: <srchdb.pl?vendors=118> NS48593 <mailto:info at nanosyn.com?SUBJECT=price%20and%20availability%20ofNS48593>
> ZINC05856559 -> available from Enamine Enamine-REAL <http://www.enamine.net>: <srchdb.pl?vendors=184> ZT-3167202 <mailto:enamine at enamine.net?SUBJECT=price%20and%20availability%20ofZT-3167202>
> ZINC05659935 -> available Aurora and Enamine Aurora Feinchemie <http://www.aurora-feinchemie.com>: <srchdb.pl?vendors=160> kena-0051110 <http://www.aurora-feinchemie.com/search.php?mode=searchname&searchtext=kena-0051110>
> Enamine <http://www.enamine.net>: <srchdb.pl?vendors=125> T0516-3822 <mailto:enamine at enamine.net?SUBJECT=price%20and%20availability%20ofT0516-3822>
>   

Hmmm. Before I go further, can you tell me more about how you put this
list of ZINC IDs together please? Date downloaded? Exactly where did you
look for the information?

Thanks!

John
UCSF ZINC Team
(we can follow up off the list if you wish)
> ZINC05868217
> ZINC02795975
> ZINC02627253
> ZINC02452559
> ZINC03322371
> ZINC05710334
> ZINC02801709
> ZINC05710332
> ZINC02642441
> ZINC02642734
> ZINC02629220
> ZINC02644454
> ZINC02795932
> ZINC02726185
> ZINC02726179
> ZINC02726184
> ZINC02627254
> ZINC02625976
> ZINC02619544
> ZINC02651288
> ZINC02726181
> ZINC05865175
> ZINC02409256
> ZINC05865164
>
>
>
>
>
>