| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 18 | No |
| 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) | -0.15 | -1.56 | -67.62 | 2 | 7 | -1 | 109 | 257.266 | 4 | ↓ |
| Hi High (pH 8-9.5) | -0.15 | -0.99 | -124.86 | 1 | 7 | -2 | 112 | 256.258 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5095137 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE-1-E | Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7 | 0.63 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE_RAT | P47820 | Angiotensin-converting Enzyme, Rat | 12 | 0.62 | Binding ≤ 1μM |
| ACE_RAT | P47820 | Angiotensin-converting Enzyme, Rat | 12 | 0.62 | Binding ≤ 10μM |
