UCSF

ZINC36107931

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 36 Yes

Popular Name: (1S,3R,4S,5R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4-hydroxy-2,8-dioxabicyclo[3 (1S,3R,4S,5R)-1-[(4S,5R)-4-aceto…

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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) 1.53 11.54 -233.05 1 11 -3 185 503.48 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 57 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 57 0.28 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 430 0.25 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 57 0.28 Binding ≤ 10μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 430 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis
PPARA activates gene expression

Rings

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

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