UCSF

ZINC28530601

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 34 Yes

Popular Name: [6-hydroxy-2-(4-hydroxyphenyl)benzothiophen-3-yl]-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]methanone [6-hydroxy-2-(4-hydroxyphenyl)be…

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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) 6.04 10.74 -46.81 3 5 1 71 474.602 7 ↓
Hi High (pH 8-9.5) 6.04 8.28 -15.5 2 5 0 70 473.594 7 ↓

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 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.2 0.40 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 2.6 0.35 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.2 0.40 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 2.6 0.35 Binding ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.2 0.40 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% )