| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 20th, 2009 | 20 | No |
Popular Name: (1R,2S)-2-[[2-(hydroxyamino)-2-oxo-ethyl]-isopropyl-carbamoyl]cyclohexane-1-carboxylic (1R,2S)-2-[[2-(hydroxyamino)-2-o…
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) | 0.53 | 3.68 | -85.88 | 2 | 7 | -1 | 110 | 285.32 | 5 | ↓ |
| Hi High (pH 8-9.5) | 0.53 | 4.92 | -140.75 | 1 | 7 | -2 | 113 | 284.312 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 0.53 | 2.56 | -31.25 | 3 | 7 | 0 | 107 | 286.328 | 5 | ↓ |
| 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 | 500 | 0.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE_RAT | P47820 | Angiotensin-converting Enzyme, Rat | 500 | 0.44 | Binding ≤ 1μM |
| ACE_RAT | P47820 | Angiotensin-converting Enzyme, Rat | 500 | 0.44 | Binding ≤ 10μM |
