UCSF

ZINC03925405

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 20th, 2005 33 Yes

Popular Name: [3-but-1-enyl-8-[2-(4-hydroxy-6-oxo-tetrahydropyran-2-yl)ethyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydro [3-but-1-enyl-8-[2-(4-hydroxy-6-…

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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) 5.00 2.84 -13.01 1 5 0 72 460.655 9 ↓

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 15 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_RAT P51639 HMG-CoA Reductase, Rat 15 0.33 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 15 0.33 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% )