UCSF

ZINC28130718

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2009 37 Yes

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

Find On: PubMed — Wikipedia — Google

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) 6.92 9.48 -17.5 2 5 0 64 506.627 5 ↓
Hi High (pH 8-9.5) 6.92 10.26 -52.31 1 5 -1 67 505.619 5 ↓

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 1 0.34 Binding ≤ 10μM
ESR2-3-E Estrogen Receptor Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 6 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.97 0.34 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 5.53 0.31 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.97 0.34 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 5.53 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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