UCSF

ZINC08681778

Substance Information

In ZINC since Heavy atoms Benign functionality
July 19th, 2007 29 Yes

CAS Numbers: 75225-50-2 , 75330-75-5

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) 4.35 1.49 -14.26 1 5 0 72 404.547 7

Vendor Notes

Note Type Comments Provided By
Purity USP24 APIChem

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 8 0.39 Binding ≤ 10μM
HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 50 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_RAT P51639 HMG-CoA Reductase, Rat 9.2 0.39 Binding ≤ 1μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 18 0.37 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 9.2 0.39 Binding ≤ 10μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 18 0.37 Binding ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 50 0.35 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% )