| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 24th, 2010 | 20 | Yes |
Popular Name: (2S,4S)-N-[(1S)-1-cyano-2-phenyl-ethyl]-4-methoxy-pyrrolidine-2-carboxamide (2S,4S)-N-[(1S)-1-cyano-2-phenyl…
| 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) | 0.87 | 4.29 | -48.43 | 3 | 5 | 1 | 79 | 274.344 | 5 | ↓ |
| Hi High (pH 8-9.5) | 1.06 | 2.61 | -35.96 | 2 | 5 | 0 | 85 | 273.336 | 5 | ↓ |
| Hi High (pH 8-9.5) | 0.87 | 3.06 | -16.03 | 2 | 5 | 0 | 74 | 273.336 | 5 | ↓ |
| Hi High (pH 8-9.5) | 1.06 | 1.04 | -39.85 | 1 | 5 | -1 | 80 | 272.328 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATC-1-E | Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1081 | 0.42 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CATC_HUMAN | P53634 | Dipeptidyl Peptidase I, Human | 1081 | 0.42 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| MHC class II antigen presentation |
