UCSF

ZINC40891656

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 36 No

Popular Name: (2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methyl (2-oxido-4-phenyl-1,2,5-oxadiazo…

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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) 5.27 12.52 -23.46 1 10 0 137 486.436 8 ↓
Hi High (pH 8-9.5) 5.27 13.5 -63.59 0 10 -1 140 485.428 8 ↓

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 750 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ALDR_HUMAN P15121 Aldose Reductase, Human 750 0.24 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 750 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Pregnenolone biosynthesis

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

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