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

Data sets are extracted from the 2023 release of the e-Drug3D Database (2083 FDA-approved drug structures)

e-Drug3D_2083.zip (contains e-Drug3D_2083.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.

e-Drug3D_2083_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.

e-Drug3D_2083_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.

e-Drug3D_2083_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.

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).