| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 21st, 2005 | 23 | Yes |
Popular Name: 6-Amino-9-benzyl-2-(2-methoxyethoxy)-9H-purin-8-ol 6-Amino-9-benzyl-2-(2-methoxyeth…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 226907-52-4 , [226907-52-4]
| 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) | 2.27 | 0.05 | -47.77 | 2 | 8 | -1 | 111 | 314.325 | 6 | ↓ |
| Mid Mid (pH 6-8) | 1.81 | 1.92 | -11.81 | 3 | 8 | 0 | 108 | 315.333 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 2.27 | -8.3 | -36.44 | 4 | 8 | 1 | 109 | 316.341 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 2.27 | -8.14 | -29.71 | 4 | 8 | 1 | 109 | 316.341 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TLR7-1-E | Toll-like Receptor 7 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 399 | 0.39 | Functional ≤ 10μM |
| Z100081-3-O | PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other | Other | 140 | 0.42 | Functional ≤ 10μM |
| Z50643-2-O | Hepatitis C Virus (cluster #2 Of 5), Other | Other | 30 | 0.46 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50643 | Z50643 | Hepatitis C Virus | 30 | 0.46 | Functional ≤ 10μM |
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 140 | 0.42 | Functional ≤ 10μM |
| TLR7_HUMAN | Q9NYK1 | Toll-like Receptor 7, Human | 399.4 | 0.39 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| MyD88 dependent cascade initiated on endosome | |
| Toll Like Receptor 7/8 (TLR7/8) Cascade | |
| TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation | |
| TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling | |
| Trafficking and processing of endosomal TLR |
