| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 7th, 2009 | 18 | No |
Popular Name: (2S)-2-[[(2S)-2-benzyl-3-sulfanyl-propanoyl]amino]propanoic (2S)-2-[[(2S)-2-benzyl-3-sulfany…
| 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) | 0.03 | 5.62 | -44.36 | 1 | 4 | -1 | 69 | 266.342 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE-1-E | Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic | Eukaryotes | 120 | 0.54 | Binding ≤ 10μM |
| ACE-1-E | Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic | Eukaryotes | 200 | 0.52 | Binding ≤ 10μM |
| NEP-2-E | Neprilysin (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6 | 0.64 | Binding ≤ 10μM |
| NEP-2-E | Neprilysin (cluster #2 Of 2), Eukaryotic | Eukaryotes | 8 | 0.63 | Binding ≤ 10μM |
| NEP-1-E | Neprilysin (cluster #1 Of 1), Eukaryotic | Eukaryotes | 0 | 0.00 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACE_RABIT | P12822 | Angiotensin-converting Enzyme, Rabit | 120 | 0.54 | Binding ≤ 1μM |
| ACE_HUMAN | P12821 | Angiotensin-converting Enzyme, Human | 200 | 0.52 | Binding ≤ 1μM |
| NEP_HUMAN | P08473 | Neprilysin, Human | 7.9 | 0.63 | Binding ≤ 1μM |
| NEP_RAT | P07861 | Neprilysin, Rat | 5.7 | 0.64 | Binding ≤ 1μM |
| ACE_RABIT | P12822 | Angiotensin-converting Enzyme, Rabit | 120 | 0.54 | Binding ≤ 10μM |
| ACE_HUMAN | P12821 | Angiotensin-converting Enzyme, Human | 200 | 0.52 | Binding ≤ 10μM |
| NEP_HUMAN | P08473 | Neprilysin, Human | 7.9 | 0.63 | Binding ≤ 10μM |
| NEP_RAT | P07861 | Neprilysin, Rat | 5.7 | 0.64 | Binding ≤ 10μM |
| NEP_RAT | P07861 | Neprilysin, Rat | 0.48 | 0.72 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Metabolism of Angiotensinogen to Angiotensins |
