UCSF

ZINC49068443

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 28 Yes

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 1.07 -32.86 5 6 1 95 398.564 9
Hi High (pH 8-9.5) 1.81 1.72 -34.63 4 6 0 97 397.556 9

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBA2-1-E Beta-glucosidase (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBA2_HUMAN Q9HCG7 Beta-glucosidase, Human 500 0.32 Binding ≤ 1μM
GBA2_HUMAN Q9HCG7 Beta-glucosidase, Human 500 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Glycosphingolipid metabolism

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