| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 13th, 2009 | 36 | Yes |
Popular Name: (2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic (2S)-3-cyclohexyl-2-[pentanoyl-[…
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) | 4.70 | 15.42 | -105.43 | 0 | 8 | -2 | 113 | 487.604 | 11 | ↓ |
| Lo Low (pH 4.5-6) | 4.70 | 14.31 | -61.06 | 1 | 8 | -1 | 115 | 488.612 | 11 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US5399578 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AGTR1-1-E | Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 60 | 0.28 | Binding ≤ 10μM |
| Z50592-3-O | Oryctolagus Cuniculus (cluster #3 Of 8), Other | Other | 500 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AGTR1_HUMAN | P30556 | Angiotensin II Type 1 Receptor, Human | 60 | 0.28 | Binding ≤ 1μM |
| AGTR1_HUMAN | P30556 | Angiotensin II Type 1 Receptor, Human | 60 | 0.28 | Binding ≤ 10μM |
| Z50592 | Z50592 | Oryctolagus Cuniculus | 500 | 0.25 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Peptide ligand-binding receptors |
