UCSF

ZINC66074146

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 44 No

Popular Name: [3-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methoxy]phenyl]methyl [3-[(2-oxido-4-phenyl-1,2,5-oxad…

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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) 6.89 15.83 -27.58 1 11 0 147 592.56 11 ↓
Hi High (pH 8-9.5) 6.89 16.81 -66.39 0 11 -1 150 591.552 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 220 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 220 0.21 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 220 0.21 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

Rings

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

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