UCSF

ZINC06483512

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 31st, 2006 23 No

Popular Name: wedelolactone wedelolactone

Find On: PubMed — Wikipedia — Google

CAS Number: 524-12-9

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) 2.30 0.77 -15.07 3 7 0 113 314.249 1 ↓
Hi High (pH 8-9.5) 2.30 1.63 -43.84 2 7 -1 116 313.241 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0595988B1; US5130133; US5559146; WO1992006699A1; WO1993001796A1 IBM Patent Data
Target Interleukin-6(P05231) Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.38 Binding ≤ 10μM
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 2500 0.34 Binding ≤ 10μM
REST-1-B Telomere Resolvase ResT (cluster #1 Of 2), Bacterial Bacteria 8670 0.31 Binding ≤ 10μM
Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 2000 0.35 Binding ≤ 10μM
Z50597-5-O Rattus Norvegicus (cluster #5 Of 5), Other Other 700 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CBR1_HUMAN P16152 Carbonyl Reductase [NADPH] 1, Human 600 0.38 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 700 0.37 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 2500 0.34 Binding ≤ 10μM
CBR1_HUMAN P16152 Carbonyl Reductase [NADPH] 1, Human 3780 0.33 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 2000 0.35 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 700 0.37 Binding ≤ 10μM
REST_BORBU O50979 Telomere Resolvase ResT, Borbu 8670 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of 5-eicosatetraenoic acids
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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