| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 21st, 2006 | 26 | Yes |
Popular Name: 8-((6-Bromobenzo[d][1,3]dioxol-5-yl)thio)-9-(pent-4-yn-1-yl)-9H-purin-6-amine 8-((6-Bromobenzo[d][1,3]dioxol-5…
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CAS Number: 852030-47-8
| 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) | 4.08 | -2.86 | -11.5 | 2 | 7 | 0 | 88 | 432.303 | 5 | ↓ |
| 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 | 30 | 0.41 | Binding ≤ 10μM |
| HS90B-2-E | Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic | Eukaryotes | 77 | 0.38 | Binding ≤ 10μM |
| HS90A-1-E | Heat Shock Protein HSP 90-alpha (cluster #1 Of 3), Eukaryotic | Eukaryotes | 300 | 0.35 | Functional ≤ 10μM |
| HS90B-1-E | Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic | Eukaryotes | 365 | 0.35 | Functional ≤ 10μM |
| Z80244-2-O | MDA-MB-468 (Breast Adenocarcinoma) (cluster #2 Of 7), Other | Other | 560 | 0.34 | Functional ≤ 10μM |
| Z80434-1-O | RPTEC (Renal Proximal Tubule Epithelial Cells) (cluster #1 Of 1), Other | Other | 4100 | 0.29 | Functional ≤ 10μM |
| Z80475-3-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other | Other | 300 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HS90A_MOUSE | P07901 | Heat Shock Protein HSP 90-alpha, Mouse | 30 | 0.41 | Binding ≤ 1μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 300 | 0.35 | Binding ≤ 1μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 30 | 0.41 | Binding ≤ 1μM |
| HS90A_MOUSE | P07901 | Heat Shock Protein HSP 90-alpha, Mouse | 30 | 0.41 | Binding ≤ 10μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 300 | 0.35 | Binding ≤ 10μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 30 | 0.41 | Binding ≤ 10μM |
| HS90A_HUMAN | P07900 | Heat Shock Protein HSP 90-alpha, Human | 20 | 0.41 | Functional ≤ 10μM |
| HS90B_HUMAN | P08238 | Heat Shock Protein HSP 90-beta, Human | 300 | 0.35 | Functional ≤ 10μM |
| Z80244 | Z80244 | MDA-MB-468 (Breast Adenocarcinoma) | 530 | 0.34 | Functional ≤ 10μM |
| Z80434 | Z80434 | RPTEC (Renal Proximal Tubule Epithelial Cells) | 4100 | 0.29 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 20 | 0.41 | Functional ≤ 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.