| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| January 23rd, 2006 | 17 | Yes |
Popular Name: Dehydrocrenatine Dehydrocrenatine
Find On: PubMed — Wikipedia — Google
CAS Number: [26585-13-7]
| 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) | 3.49 | 5.85 | -29.3 | 2 | 3 | 1 | 39 | 225.271 | 2 | ↓ |
| Mid Mid (pH 6-8) | 3.49 | 5.53 | -8.52 | 1 | 3 | 0 | 38 | 224.263 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 5000 | 0.44 | Functional ≤ 10μM |
| Z80136-1-O | FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 3800 | 0.45 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80136 | Z80136 | FM3A (Breast Carcinoma Cells) | 3800 | 0.45 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 5000 | 0.44 | Functional ≤ 10μM |
