UCSF

ZINC36159149

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 34 No

Popular Name: N-[(1R,2S)-2-hydroxy-2-phenyl-1-[[[(1S,4S,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-y N-[(1R,2S)-2-hydroxy-2-phenyl-1-…

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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) 2.43 -0.41 -46.67 8 8 1 147 479.638 15 ↓
Mid Mid (pH 6-8) 2.43 -1.64 -16.37 7 8 0 142 478.63 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GLCM-1-E Glucosylceramidase (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GLCM_MOUSE P17439 Beta-glucocerebrosidase, Mouse 700 0.25 Binding ≤ 1μM
GLCM_MOUSE P17439 Beta-glucocerebrosidase, Mouse 700 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycosphingolipid metabolism

Rings

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