UCSF

ZINC13679203

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 27 No

Popular Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynyl-purin-6-amine 8-[(6-bromo-1,3-benzodioxol-5-yl…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

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) 4.18 8.43 -14.27 2 7 0 88 432.253 5 ↓

Activity (Go SEA)

Clustered Target Annotations
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 57 0.38 Binding ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 3), Eukaryotic Eukaryotes 210 0.35 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 350 0.33 Functional ≤ 10μM
Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 215 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 30.5 0.39 Binding ≤ 1μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 30.5 0.39 Binding ≤ 10μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 210 0.35 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 310 0.34 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 215 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.