UCSF

ZINC29551618

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 28 Yes

Popular Name: [(1S,7S,8S,8aS)-8-[2-[(2S,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexa [(1S,7S,8S,8aS)-8-[2-[(2S,4R)-4-…

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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) 4.11 10.23 -12.05 1 5 0 73 390.52 7 ↓

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 28 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 28.4 0.38 Binding ≤ 1μM
HMDH_HUMAN P04035 HMG-CoA Reductase, Human 28.4 0.38 Binding ≤ 10μM

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

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