UCSF

ZINC27083798

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 30 Yes

Popular Name: (3S,5S)-7-[(1S,2S,4aR,6R,8S,8aS)-6-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,4a,5,6,7,8,8a-o (3S,5S)-7-[(1S,2S,4aR,6R,8S,8aS)…

Find On: PubMed — Wikipedia — Google

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) 1.85 6.45 -51.01 3 7 -1 127 425.542 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 14 0.37 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 2220 0.26 Functional ≤ 10μM
Z80952-1-O HES (cluster #1 Of 1), Other Other 7280 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_RAT P51639 HMG-CoA Reductase, Rat 14 0.37 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 14 0.37 Binding ≤ 10μM
Z80952 Z80952 HES 7280 0.24 Functional ≤ 10μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 2220 0.26 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% )