| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 19 | No |
Popular Name: (2S)-2-[[(2S,3R)-2-(mercaptomethyl)-3-phenyl-butanoyl]amino]propionate (2S)-2-[[(2S,3R)-2-(mercaptometh…
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) | 0.83 | -0.27 | -41.45 | 1 | 4 | -1 | 69 | 280.369 | 6 | ↓ |
| Hi High (pH 8-9.5) | 0.83 | -1.23 | -89.04 | 1 | 4 | -2 | 69 | 279.361 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5591891 | 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 | 95 | 0.52 | Binding ≤ 10μM |
| NEP-2-E | Neprilysin (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2 | 0.64 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE_MOUSE | P09470 | Angiotensin-converting Enzyme, Mouse | 16 | 0.57 | Binding ≤ 1μM |
| NEP_HUMAN | P08473 | Neprilysin, Human | 0.7 | 0.67 | Binding ≤ 1μM |
| ACE_MOUSE | P09470 | Angiotensin-converting Enzyme, Mouse | 16 | 0.57 | Binding ≤ 10μM |
| NEP_HUMAN | P08473 | Neprilysin, Human | 0.7 | 0.67 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Metabolism of Angiotensinogen to Angiotensins |
