| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 21st, 2008 | 22 | Yes |
Popular Name: 3-[[[(3S)-3-amino-4-oxo-4-(1-piperidyl)butyl]amino]methyl]benzonitrile 3-[[[(3S)-3-amino-4-oxo-4-(1-pip…
| 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) | 0.62 | 5.53 | -65.39 | 4 | 5 | 1 | 87 | 301.414 | 6 | ↓ |
| Hi High (pH 8-9.5) | 0.62 | 4.52 | -51.55 | 4 | 5 | 1 | 84 | 301.414 | 6 | ↓ |
| Hi High (pH 8-9.5) | 0.62 | 4.22 | -11.76 | 3 | 5 | 0 | 82 | 300.406 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DPP2-2-E | Dipeptidyl Peptidase II (cluster #2 Of 2), Eukaryotic | Eukaryotes | 3 | 0.54 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DPP2_HUMAN | Q9UHL4 | Dipeptidyl Peptidase II, Human | 2.7 | 0.55 | Binding ≤ 1μM |
| DPP2_HUMAN | Q9UHL4 | Dipeptidyl Peptidase II, Human | 2.7 | 0.55 | Binding ≤ 10μM |
