UCSF

ZINC01721694

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 20 Yes

Popular Name: (-)-Epiafzelechin (-)-Epiafzelechin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 24808-04-6 , [24808-04-6]

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) 1.86 -2.23 -12.09 4 5 0 90 274.272 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0320227A2; EP0320227B1; EP0742012A2; EP0768079A1; US4933399; US6126940 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 6400 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 6400 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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