e-LEA3D: ChemInformatic Tools and Databases


Last Registration:

July 13, 2016



VENETOCLAX

Approved in April 2016
Treatment of patients with chronic lymphocytic leukemia (CLL) with 17p deletion


e-Drug3D offers a facility to explore FDA approved drugs and active metabolites (description).

1822 molecular structures with a molecular weight ≤ 2000 have been registered (last update: July 2016)

To download one of the 3D drug SD Files (single conformer), please complete the registration form.





Drug names (INN) are listed below:

They have been gathered in function of the year of the first approval in decreasing order.

The name of the company that launched it is given in parentheses.

Dxxxx is the identifier of the drug in our database.

'M' in front of a name means that the compound is (an active) METABOLITE (at bottom of the list).

The year 0 lists drugs without any defined year (mainly withdrawn or discontinued drugs but with valid NDA agreement number)



 

 

 

 

 





Browse Drug names (INN) in alphabetical order:





Description of the database:


  • e-Drug3D mirrors the current content of the U.S. pharmacopeia of small drugs (molecular weight ≤ 2000). Discarded NDA/Approved Drugs (biologics, contrast agents...) are listed at this link.

  • e-Drug3D uses the 'Drugs@FDA Data File' (http://www.fda.gov/Drugs/InformationOnDrugs/ucm079750.htm) released by the FDA to construct and update the database.

  • The structure of each drug has been manually checked to assign the exact stereochemistry to chiral centers (enantiomers are different structures and are registered as such). Chemical structures have been extracted from drug labels and checked using the SciFinder/CAS database.

  • Active metabolites have been registered with the prefix "M " (except if the active metabolite structure has been approved under another name).

  • FDA registration data are provided with a link to the FDA website.

  • Pharmacokinetic data has been extracted from the drug label (additional sources are the review by Obach R.S. et al. (Drug Metabolism and Disposition, 2008, 36(7), 1385-1405), DailyMed (U.S. National Library of Medicine), Drugs.com, VIDAL and PubMed).

  • Pharmacodynamic data (Primary target) has been extracted from the drug label (additional sources are PubMed).

  • A link to the Anatomical Therapeutic Chemical (ATC) classification system (World Health Organization) is provided when it exists.

  • Physicochemical properties have been calculated.

  • Chemistry information and links to patents, synthesis references and commercial suppliers are indicated.

  • Shape similarities between drugs have been calculated and a superimposition display is available.

  • Commercially available portions of drugs are proposed. They may be considered as fragments that can be tested in fragment-based screenings (FBDD/FBLD strategies).




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