UCSF

ZINC03925241

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: [2-(1-hydroxyethyl)-8-[2-(4-hydroxy-6-oxo-tetrahydropyran-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexa [2-(1-hydroxyethyl)-8-[2-(4-hydr…

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) 4.59 -0.24 -13.99 2 6 0 93 462.627 8 ↓

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 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 7.6 0.34 Binding ≤ 1μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 7.6 0.34 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )