Published June 27, 2024 | Version e-Drug3D_2118 (2024)
Dataset Open

Structures of FDA-approved drugs and their active metabolites and data sets of experimental PD and PK properties

  • 1. Inserm, CNRS, Université Côte d'Azur, Institut de Pharmacologie Moléculaire et Cellulaire

Description

Data sets are extracted from the 2024 release of the e-Drug3D Database (2118 FDA-approved drug structures)

  1. e-Drug3D_2118.zip (contains e-Drug3D_2118.sdf) - Chemical Structures - The e-Drug3D collection in SDF format file -  one 3D conformer; ionization of carboxylic acid, phosphate, phosphonate, phosphonoamide, amidinium and guanidinium groups. The datablock contains the ID, name (INN), CAS number and Status.
  2. e-Drug3D_2118_PK.csv - Pharmacokinetics - Column/field value is separated by a semicolon. It contains the e-Drug3D ID, INN (drug name), CAS number, year of approval, Status, is_or_has a metabolite, routes of administration, Volume of distribution (VD), Clearance (Cl), Plasma Protein Binding (PPB), Half-life (t1/2), Bioavailability (F), Cmax/Tmax, comment on solubility.
  3. e-Drug3D_2118_PD.csv - Pharmacodynamics - Column/field value is separated by a semicolon. It contains the e-Drug3D ID, INN (drug name), CAS number, year of approval, Status, Primary target, ATC code(s), PDB codes and main list of drug targets.
  4. e-Drug3D_2118_RD.csv - FDA Registration Data - Column/field value is separated by a semicolon. It contains the ID, name (INN), CAS number, First year of approval, Status, KNApSAcK or NPAtlas Id if natural product, all associated NDA numbers [FDA approval number, name of the label file in PDF format, company name, year of approval and commercial name of the drug] and the Indication/Therapeutic class information.
  5. labels.tar.gz - The drug label files in PDF format (compressed directory). A label file is named with the NDA number. The NDA number is the approval number assigned by the FDA. A drug may possess several NDA numbers (see the above e-Drug3D-RD data set).

Files

e-Drug3D_2118.zip

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Additional details

Related works

Is new version of
Journal article: 10.1021/acsmedchemlett.7b00462 (DOI)
Journal article: 10.1093/bioinformatics/bts186 (DOI)

Dates

Available
2024-06-27