| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 22 | No |
Popular Name: (2S)-2-[[(2S,3R)-2-benzyl-5-methyl-3-sulfanyl-hexanoyl]amino]propanoic (2S)-2-[[(2S,3R)-2-benzyl-5-meth…
| 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) | 1.67 | 8.94 | -42.3 | 1 | 4 | -1 | 69 | 322.45 | 8 | ↓ |
| Hi High (pH 8-9.5) | 1.67 | 9.15 | -103.51 | 1 | 4 | -2 | 69 | 321.442 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE-1-E | Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic | Eukaryotes | 10000 | 0.32 | Binding ≤ 10μM |
| NEP-2-E | Neprilysin (cluster #2 Of 2), Eukaryotic | Eukaryotes | 4 | 0.53 | Binding ≤ 10μM |
| NEP-2-E | Neprilysin (cluster #2 Of 2), Eukaryotic | Eukaryotes | 35 | 0.47 | Binding ≤ 10μM |
| THER-1-B | Thermolysin (cluster #1 Of 3), Bacterial | Bacteria | 4000 | 0.34 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| NEP_HUMAN | P08473 | Neprilysin, Human | 3.6 | 0.54 | Binding ≤ 1μM |
| ACE_HUMAN | P12821 | Angiotensin-converting Enzyme, Human | 10000 | 0.32 | Binding ≤ 10μM |
| NEP_HUMAN | P08473 | Neprilysin, Human | 3.6 | 0.54 | Binding ≤ 10μM |
| THER_BACTH | P00800 | Thermolysin, Bacth | 4000 | 0.34 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Metabolism of Angiotensinogen to Angiotensins |
