UCSF

ZINC36113519

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 44 No

Popular Name: (1S,3R,4R,5R,6R,7R)-6-butanoyloxy-4,7-dihydroxy-1-[(4S,5R)-5-methyl-3-methylene-6-phenyl-4-propanoyl (1S,3R,4R,5R,6R,7R)-6-butanoylox…

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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) 1.68 13.22 -253.76 2 14 -3 232 619.596 17 ↓
Lo Low (pH 4.5-6) 1.68 11.87 -126.32 3 14 -2 229 620.604 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 9 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 8.8 0.26 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 8.8 0.26 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.