| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 27 | No |
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.38 | -1.47 | -15.53 | 0 | 4 | 0 | 40 | 384.545 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5384322 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PPCE-1-E | Prolyl Endopeptidase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2 | 0.45 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PPCE_HUMAN | P48147 | Prolyl Endopeptidase, Human | 1.5 | 0.46 | Binding ≤ 1μM |
| PPCE_RAT | O70196 | Prolyl Endopeptidase, Rat | 1.3 | 0.46 | Binding ≤ 1μM |
| PPCE_HUMAN | P48147 | Prolyl Endopeptidase, Human | 1.5 | 0.46 | Binding ≤ 10μM |
| PPCE_RAT | O70196 | Prolyl Endopeptidase, Rat | 1.3 | 0.46 | Binding ≤ 10μM |
