UCSF

ZINC13834317

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 37 Yes

Popular Name: [2-(1,3-benzodioxol-5-yl)-6-methoxy-benzothiophen-3-yl]-[4-[2-(1-piperidyl)ethoxy]phenyl]methanone [2-(1,3-benzodioxol-5-yl)-6-meth…

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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) 7.12 14.64 -44.22 1 6 1 58 516.639 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.24 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 500 0.24 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 500 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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