UCSF

ZINC27521323

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 16th, 2009 46 No

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

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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) 4.86 15.88 -58.23 0 11 -1 135 658.168 13 ↓
Lo Low (pH 4.5-6) 4.86 13.9 -19.82 1 11 0 132 659.176 13 ↓

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 87 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_HUMAN P37268 Squalene Synthetase, Human 87 0.21 Binding ≤ 1μM
FDFT_HUMAN P37268 Squalene Synthetase, Human 87 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% )