| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 20th, 2010 | 42 | No |
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) | 3.20 | 7.26 | -39.99 | 4 | 11 | 1 | 159 | 584.69 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.57 | 9.04 | -22.84 | 3 | 11 | 0 | 154 | 583.682 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 1.68 | 9.23 | -44.56 | 3 | 11 | 1 | 156 | 584.69 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90B-1-E | Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic | Eukaryotes | 6400 | 0.17 | Binding ≤ 10μM |
| Z80475-1-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other | Other | 34 | 0.25 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 6400 | 0.17 | Binding ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 34 | 0.25 | 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 |
