UCSF

ZINC26504552

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 30 Yes

Popular Name: Simvastatin Simvastatin

Find On: PubMed — Wikipedia — Google

CAS Number: 79902-63-9

Other Names:

MFCD00072007

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) 4.76 11.19 -15.42 1 5 0 73 418.574 7 ↓

Vendor Notes

Note Type Comments Provided By
MP 134 TCI

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 12 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_RAT P51639 HMG-CoA Reductase, Rat 0.9 0.42 Binding ≤ 1μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 12.1 0.37 Binding ≤ 1μM
HMDH_RAT P51639 HMG-CoA Reductase, Rat 0.9 0.42 Binding ≤ 10μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 12.1 0.37 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% )