Excel · dataset · 2015
Currently available 3D activity cliffs and 2D-analogs of 3D-cliff compounds
Listed in Zenodo
Three dimensional activity cliffs (3D-cliffs) were systematically determined based on currently available X-ray structures in PDB.
Description
The list of all 236, 292, 595 3D-cliffs that were identified from the K i , IC 50 , and K i /IC 50 sets, respectively, is provided. In addition, on the basis of matched molecular pairs, the 2D structural analogs of 3D-cliff compounds identified from ChEMBL database (release 19) are given.
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Where it is published
- Zenodo record zenodo.org/records/17418 ↗
landing page · from Zenodo
- DOI doi.org/10.5281/zenodo.17418 ↗
DOI / persistent id · from Zenodo
Catalogue records · 1
- Zenodo API zenodo.org/api/records/17418 ↗
metadata API · from Zenodo
Provenance · 1 source records, 8 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Zenodo | 17418 | 14 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · Zenodo | connector:zenodo@1.0.0 | /metadata/access_right |
| byte_size | source · Zenodo | connector:zenodo@1.0.0 | |
| created_date | source · Zenodo | connector:zenodo@1.0.0 | |
| description | source · Zenodo | connector:zenodo@1.0.0 | /metadata/description |
| license_text | source · Zenodo | connector:zenodo@1.0.0 | |
| publication_date | source · Zenodo | connector:zenodo@1.0.0 | |
| title | source · Zenodo | connector:zenodo@1.0.0 | /metadata/title |
| updated_date | source · Zenodo | connector:zenodo@1.0.0 |