UCSF

ZINC03831617

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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 , 42422-68-4

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 3.71 -6.82 3 5 0 87 322.401 0 ↓
Hi High (pH 8-9.5) 3.74 4.72 -43.81 2 5 -1 90 321.393 0 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0332047A2; US6087352 IBM Patent Data

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 72 0.43 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 1500 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 220 0.41 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 1500 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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