UCSF

ZINC36243007

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 37 No

Popular Name: [(3R,5R,8R,9S,10S,12S,13R,14S,17S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]eth [(3R,5R,8R,9S,10S,12S,13R,14S,17…

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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) 5.67 11.19 -13.75 2 6 0 93 518.735 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.25 Binding ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 1800 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_RAT P51639 HMG-CoA Reductase, Rat 200 0.25 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 200 0.25 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1800 0.22 Functional ≤ 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% )