UCSF

ZINC45319969

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 29 No

Popular Name: (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6-fluoro-6'-(hydroxymethyl)spiro[1H-isobenzofuran-3,2 (3S,3'R,4'S,5'S,6'R)-5-[(4-ethyl…

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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) 2.37 0.94 -11.91 4 6 0 99 404.434 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC5A1-1-E Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5300 0.25 Binding ≤ 10μM
SC5A2-1-E Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC5A2_HUMAN P31639 Sodium/glucose Cotransporter 2, Human 8.6 0.39 Binding ≤ 1μM
SC5A1_HUMAN P13866 Sodium/glucose Cotransporter 1, Human 5300 0.25 Binding ≤ 10μM
SC5A2_HUMAN P31639 Sodium/glucose Cotransporter 2, Human 8.6 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Hexose transport
Inositol transporters
Na+-dependent glucose transporters

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