UCSF

ZINC36113529

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 45 No

Popular Name: (1S,3R,4R,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(5S)-5-methyl-3-methyl (1S,3R,4R,5R,6R,7R)-6-[(E,4S,6S)…

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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) 3.08 15.46 -254.53 2 12 -3 206 629.679 17 ↓
Lo Low (pH 4.5-6) 3.08 14.1 -125.54 3 12 -2 203 630.687 17 ↓

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 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 0.24 0.30 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 0.24 0.30 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.