UCSF

ZINC27521320

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2009 47 No

Popular Name: 2-[1-[2-[(3R,5S)-1-(3-butanoyloxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1 2-[1-[2-[(3R,5S)-1-(3-butanoylox…

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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) 5.42 16.64 -57.91 0 11 -1 135 672.195 14 ↓
Lo Low (pH 4.5-6) 5.42 14.66 -19.54 1 11 0 132 673.203 14 ↓

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 93 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 93 0.21 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 93 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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