| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 18 | Yes |
Popular Name: (2S,3S)-2-amino-3-methyl-1-(5-methylisoindolin-2-yl)pentan-1-one (2S,3S)-2-amino-3-methyl-1-(5-me…
| 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) | 1.56 | 5.76 | -45.46 | 3 | 3 | 1 | 48 | 247.362 | 3 | ↓ |
| Hi High (pH 8-9.5) | 1.56 | 5.46 | -7.94 | 2 | 3 | 0 | 46 | 246.354 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DPP8-1-E | Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic | Eukaryotes | 4600 | 0.42 | Binding ≤ 10μM |
| DPP9-1-E | Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7600 | 0.40 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DPP9_HUMAN | Q86TI2 | Dipeptidyl Peptidase IX, Human | 7600 | 0.40 | Binding ≤ 10μM |
| DPP8_HUMAN | Q6V1X1 | Dipeptidyl Peptidase VIII, Human | 4600 | 0.42 | Binding ≤ 10μM |
