| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2008 | 19 | Yes |
Popular Name: 3-Deazaadenosine 3-Deazaadenosine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 6736-58-9 , [6736-58-9]
(2R,3R,4S,5R)-2-(4-Amino-1H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
| 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) | -1.15 | -5.13 | -13.14 | 5 | 8 | 0 | 127 | 266.257 | 2 | ↓ |
| Mid Mid (pH 6-8) | -1.15 | -4.85 | -34.27 | 6 | 8 | 1 | 128 | 267.265 | 2 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 1995 | 0.42 | Functional ≤ 10μM |
| Z80945-1-O | HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other | Other | 2000 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80945 | Z80945 | HEp-2 (Laryngeal Carcinoma Cells) | 2000 | 0.42 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1995.26231 | 0.42 | Functional ≤ 10μM |
