| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 1st, 2006 | 26 | Yes |
4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-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) | 3.98 | 3.92 | -9.19 | 3 | 6 | 0 | 88 | 352.39 | 3 | ↓ |
| Ref Reference (pH 7) | 3.98 | 3.77 | -10.75 | 3 | 6 | 0 | 88 | 352.39 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 3.57 | 6.8 | -93.02 | 3 | 6 | 0 | 87 | 352.39 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.04e-01 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90A-2-E | Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic | Eukaryotes | 280 | 0.35 | Binding ≤ 10μM |
| HSC82-1-F | Heat Shock Protein HSP 90 (HSC82) (cluster #1 Of 1), Fungal | Fungi | 5700 | 0.28 | Binding ≤ 10μM |
| HSP82-1-F | Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal | Fungi | 8900 | 0.27 | Binding ≤ 10μM |
| Z50347-1-O | Saccharomyces Cerevisiae (cluster #1 Of 1), Other | Other | 8900 | 0.27 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 280 | 0.35 | Binding ≤ 1μM |
| HSC82_YEAST | P15108 | Heat Shock Protein HSP 90 (HSC82), Yeast | 5700 | 0.28 | Binding ≤ 10μM |
| HSP82_YEAST | P02829 | Heat Shock Protein HSP 90 (HSP82), Yeast | 7100 | 0.28 | Binding ≤ 10μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 280 | 0.35 | Binding ≤ 10μM |
| Z50347 | Z50347 | Saccharomyces Cerevisiae | 7100 | 0.28 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Attenuation phase | |
| eNOS activation | |
| EPHA-mediated growth cone collapse | |
| HSF1 activation | |
| HSF1-dependent transactivation | |
| Loss of Nlp from mitotic centrosomes | |
| Loss of proteins required for interphase microtubule organization from the ce | |
| Recruitment of mitotic centrosome proteins and complexes | |
| Regulation of actin dynamics for phagocytic cup formation | |
| Regulation of PLK1 Activity at G2/M Transition | |
| Scavenging by Class F Receptors | |
| Sema3A PAK dependent Axon repulsion | |
| Signaling by constitutively active EGFR | |
| Signaling by ERBB2 | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation | |
| The NLRP3 inflammasome | |
| VEGFA-VEGFR2 Pathway | |
| VEGFR2 mediated vascular permeability | |
| vRNP Assembly |
No pre-computed analogs available. Try a structural similarity search.