| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 2nd, 2005 | 26 | Yes |
Popular Name: 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione 7-benzyl-1,3-dimethyl-8-piperazi…
| 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) | 1.38 | -3.16 | -58.51 | 2 | 8 | 1 | 81 | 355.422 | 3 | ↓ |
| Mid Mid (pH 6-8) | -2.67 | -2.89 | -117.73 | 3 | 8 | 2 | 84 | 356.43 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.06e+00 g/l | DrugBank-experimental |
| Patent Database Links | EP1561752 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DPP4-1-E | Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2800 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DPP4_HUMAN | P27487 | Dipeptidyl Peptidase IV, Human | 2800 | 0.30 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Synthesis, secretion, and inactivation of Glucagon-like Peptide-1 (GLP-1) | |
| Synthesis, secretion, and inactivation of Glucose-dependent Insulinotropic Polyp |
