UCSF

ZINC29571159

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 15th, 2009 29 Yes

Popular Name: (3R,5S)-7-[(1S,2S,8S,8aS)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-y (3R,5S)-7-[(1S,2S,8S,8aS)-2-meth…

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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) 3.31 7.99 -46.39 2 6 -1 107 407.527 11 ↓

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 13 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_RAT P51639 HMG-CoA Reductase, Rat 13 0.38 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 13 0.38 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% )

No pre-computed analogs available. Try a structural similarity search.