UCSF

ZINC66156319

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 20 No

Popular Name: (2S,3R,4R,5S)-2-(hydroxymethyl)-1-nonyl-piperidine-3,4,5-triol (2S,3R,4R,5S)-2-(hydroxymethyl)-…

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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) 1.81 0.83 -29.77 5 5 1 85 290.424 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEGT-1-E Ceramide Glucosyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.40 Binding ≤ 10μM
GBA2-1-E Beta-glucosidase (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBA2_HUMAN Q9HCG7 Beta-glucosidase, Human 10 0.56 Binding ≤ 1μM
GBA2_HUMAN Q9HCG7 Beta-glucosidase, Human 10 0.56 Binding ≤ 10μM
CEGT_MOUSE O88693 Ceramide Glucosyltransferase, Mouse 2000 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycosphingolipid metabolism

Rings

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

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