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
Creators
- 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)
- 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.
- 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.
- 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.
- 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.
- 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
Files
(2.0 GB)
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md5:6e647964f7b8a47ad3f2c9c77dea854b
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1.9 MB | Preview Download |
md5:c07d97abc927d6ae36efa40564f2ee48
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480.6 kB | Preview Download |
md5:047992c467f9eb29a7fa8092a1ba9993
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md5:16df2f8b3e648a1b1b96e1030ae9f2b5
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4.9 MB | Preview Download |
md5:f28043477bd5f0cbadfb516713f7f96b
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2.0 GB | Download |
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