UCSF

ZINC14974852

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 27 Yes

Popular Name: VER-50589 VER-50589

Find On: PubMed — Wikipedia — Google

CAS Number: 747413-08-7

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) 4.03 2.16 -10.37 3 7 0 105 388.807 5 ↓
Hi High (pH 8-9.5) 4.03 2.94 -41.12 2 7 -1 108 387.799 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.95e-02 g/l DrugBank-experimental
Target HSP (e.g. HSP90) Selleck Chemicals

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 28 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 28 0.39 Binding ≤ 1μM
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 28 0.39 Binding ≤ 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

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

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