UCSF

ZINC06548583

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2006 32 Yes

Popular Name: 2-phenyl-1-[4-[2-(1-piperidyl)ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol 2-phenyl-1-[4-[2-(1-piperidyl)et…

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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) 5.70 12.2 -36.53 2 4 1 37 429.584 6 ↓

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 19 0.34 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 346 0.28 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.33 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 32 0.33 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 32 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 16.5 0.34 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 289 0.29 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 16.5 0.34 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 289 0.29 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 32 0.33 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 32 0.33 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.15 0.43 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% )