UCSF

ZINC03917574

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 18th, 2005 39 No

Popular Name: Pseudohypericin Pseudohypericin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 55954-61-5 , [55954-61-5]

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) 5.55 -9.06 -20.41 7 9 0 175 520.449 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0256452A2; EP0256452B1; EP0332679A1; EP0332679B1; EP0362359A1; EP0426785A1; EP0426785B1; EP0432496B1; EP0544802A1; EP0544802B1; EP0599307A1; EP0599307B1; EP0644936A1; EP0675955A1; EP0702669A1; EP0702669B1; EP0847756A1; EP0854708A1; EP0862057A1; EP094991 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR1-1-E Thioredoxin Reductase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8100 0.18 Binding ≤ 10μM
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 7900 0.18 Binding ≤ 10μM
GSHR-1-F Glutathione Reductase (cluster #1 Of 1), Fungal Fungi 2200 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSHR_YEAST P41921 Glutathione Reductase, Yeast 2200 0.20 Binding ≤ 10μM
TRXR1_RAT O89049 Thioredoxin Reductase 1, Cytoplasmic, Rat 1900 0.21 Binding ≤ 10μM
TRXR2_RAT Q9Z0J5 Thioredoxin Reductase 2, Mitochondrial, Rat 7447.31974 0.18 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Detoxification of Reactive Oxygen Species
Synthesis and interconversion of nucleotide di- and triphosphates

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

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