[Zinc-fans] duplicate compound question

[John J. Irwin]

Hi Wally

They are written as E/Z isomers. Do you know for a fact that they
equilibrate under assay conditions?

John

Walter Novak wrote:
> Hi John and zinc-fans,
>
> ZINC 61617 and 5843772 both map to Pubchem compound 54425. Most of the  
> calculated properties are identical, but the apolar and polar  
> desolvation energies differ. I assume that the higher ZINC number is  
> the more recent addition, and therefore more correct. Did the method  
> used to calculate the properties change? Just curious.
>
> Best,
> Wally
>
> Walter R.P. Novak, Ph.D.
> Postdoctoral Fellow
> Rosenstiel Basic Medical Research Center
> Brandeis University
> 415 South St. MS 029
> Waltham, MA 02454-9110
> Phone: (781) 736-4944
> Fax: (781) 736-2405
>
>
>
>
> _______________________________________________
> Zinc-fans mailing list
> Zinc-fans at docking.org
> http://blur.compbio.ucsf.edu/mailman/listinfo/zinc-fans
>