UCSF

ZINC03831615

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 23 Yes

Popular Name: Zeranol Zeranol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 26538-44-3 , [26538-44-3]

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) 3.74 3.31 -7.52 3 5 0 87 322.401 0 ↓
Hi High (pH 8-9.5) 3.74 4.46 -41.9 2 5 -1 90 321.393 0 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Anabolic agent ZereneX Building Blocks
PUBCHEM_PATENT_ID EP0248916A1; US6087352 IBM Patent Data
mechanism Estrogen ZereneX Building Blocks
biological_source Isol. from Fusarium spp. Obt. by redn. of Zearalenone ZereneX Building Blocks
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP00600z NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP00600z NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 24 0.46 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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