| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 23rd, 2008 | 29 | No |
Popular Name: 2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[3-(isopropylamino)propyl]purin-6-amine 2-fluoro-8-[(6-iodo-1,3-benzodio…
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) | 4.48 | 8.32 | -51.75 | 4 | 8 | 1 | 105 | 513.335 | 7 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90B-2-E | Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic | Eukaryotes | 90 | 0.34 | Binding ≤ 10μM |
| HS90B-1-E | Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic | Eukaryotes | 80 | 0.34 | Functional ≤ 10μM |
| Z80244-4-O | MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other | Other | 90 | 0.34 | Functional ≤ 10μM |
| Z80475-3-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other | Other | 45 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 22 | 0.37 | Binding ≤ 1μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 22 | 0.37 | Binding ≤ 10μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 2400 | 0.27 | Functional ≤ 10μM |
| Z80244 | Z80244 | MDA-MB-468 (Breast Adenocarcinoma) | 100 | 0.34 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 45 | 0.35 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Attenuation phase | |
| HSF1 activation | |
| HSF1-dependent transactivation | |
| Regulation of actin dynamics for phagocytic cup formation | |
| Sema3A PAK dependent Axon repulsion | |
| The NLRP3 inflammasome |
No pre-computed analogs available. Try a structural similarity search.
