| Column Name | Description | |
|---|---|---|
| DLiP-ID |
Unique compound ID (internal) The information source of compounds can be identified by an initial character of DLiP-ID.
|
|
| Compound Property | Molecular Weight | Molecular weight of compound |
| MW Monoisotopic | Monoisotopic parent molecular weight | |
| MolLogP | Calculated MolLogP | |
| XLogP | Calculated XLogP | |
| ALogP | Calculated ALogP | |
| Num H Acceptors/HBA | Number of hydrogen bond acceptors | |
| HBA Lipinski | Number of hydrogen bond acceptors calculated according to Lipinski's original rules (i.e., N + O count)) | |
| Num H Donors/HBD | Number of hydrogen bond donors | |
| HBD Lipinski | Number of hydrogen bond donors calculated according to Lipinski's original rules (i.e., NH + OH count) | |
| PSA | Polar surface area | |
| nRotatableBonds | Number of rotatable bonds | |
| nRings | Number of ring systems | |
| Aromatic Rings | Number of aromatic rings | |
| Heavy Atoms | Number of heavy (non-hydrogen) atoms | |
| QED Weighted | Weighted quantitative estimate of drug likeness (as defined by Bickerton et al., Nature Chem 2012) | |
| PPI Chemical Library Feature | PPI Type | Type of 3D structure or Motif of PPI interface |
| PDB ID | PDB ID of PPI used for docking calculation | |
| Receptor Chain | PDB ID & Chain ID of receptor in PPI | |
| Protein Name Receptor | Protein name of receptor in PPI | |
| ELM ID | eukaryotic linear motifs (ELMs) id (URL: http://elm.eu.org/) | |
| Motif Sequence | ELM motif sequence | |
| fCsp3 | Fraction of carbons that are sp3 (fCsp3) that captures "shapeliness" of a compound | |
| Curated Data Property | Target Pref Name | Target preferred name(Uniprots) |
| Common Target Pref Name | Common target preferred name(Uniprots) | |
| Active | Experimental PPI Activity | |
| Active Value | Experimental PPI Activity value | |
| Similarity | Calculated molecular similarity | |