| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 13th, 2005 | 27 | Yes |
| 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) | 3.68 | 1.48 | -12.6 | 4 | 7 | 0 | 107 | 387.823 | 5 | ↓ |
| Ref Reference (pH 7) | 3.68 | 1.35 | -12.68 | 4 | 7 | 0 | 107 | 387.823 | 5 | ↓ |
| Hi High (pH 8-9.5) | 3.68 | 2.25 | -43.73 | 3 | 7 | -1 | 110 | 386.815 | 5 | ↓ |
| Mid Mid (pH 6-8) | 3.68 | 2.11 | -48.89 | 3 | 7 | -1 | 110 | 386.815 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.24e-02 g/l | DrugBank-experimental |
| Target | HSP | Selleck Chemicals |
| 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 | 880 | 0.31 | Binding ≤ 10μM |
| HS90B-2-E | Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic | Eukaryotes | 25 | 0.39 | Binding ≤ 10μM |
| HSC82-1-F | Heat Shock Protein HSP 90 (HSC82) (cluster #1 Of 1), Fungal | Fungi | 140 | 0.36 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HSC82_YEAST | P15108 | Heat Shock Protein HSP 90 (HSC82), Yeast | 140 | 0.36 | Binding ≤ 1μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 19 | 0.40 | Binding ≤ 1μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 25 | 0.39 | Binding ≤ 1μM |
| HSC82_YEAST | P15108 | Heat Shock Protein HSP 90 (HSC82), Yeast | 140 | 0.36 | Binding ≤ 10μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 19 | 0.40 | Binding ≤ 10μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 25 | 0.39 | 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.