| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 19 | No |
Popular Name: (2S)-N-(3-imidazol-1-ylpropyl)-2-phenyl-propanethioamide (2S)-N-(3-imidazol-1-ylpropyl)-2…
None
| 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) | 3.11 | 9.57 | -41.11 | 0 | 3 | -1 | 30 | 272.397 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.16 | 10.3 | -41.6 | 2 | 3 | 1 | 31 | 274.413 | 7 | ↓ |
| Mid Mid (pH 6-8) | 3.11 | 10.05 | -51.5 | 1 | 3 | 0 | 31 | 273.405 | 6 | ↓ |
| Mid Mid (pH 6-8) | 3.11 | 10.34 | -20.76 | 1 | 3 | 0 | 32 | 273.405 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.16 | 9.78 | -12.78 | 1 | 3 | 0 | 30 | 273.405 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 3.11 | 10.82 | -51.43 | 2 | 3 | 1 | 33 | 274.413 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| QPCT-1-E | Glutaminyl-peptide Cyclotransferase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3510 | 0.40 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| QPCT_HUMAN | Q16769 | Glutaminyl-peptide Cyclotransferase, Human | 3510 | 0.40 | Binding ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.
