UCSF

ZINC26655626

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 35 Yes

Popular Name: (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin (1S)-2-(1,3-benzodioxol-5-ylmeth…

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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) 4.79 12.32 -96.07 3 6 2 57 474.601 7 ↓
Hi High (pH 8-9.5) 4.79 7.82 -11.18 1 6 0 54 472.585 7 ↓
Mid Mid (pH 6-8) 4.79 10.37 -42.58 2 6 1 56 473.593 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 9 0.32 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 220 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 9.2 0.32 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 220 0.27 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 9.2 0.32 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 220 0.27 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% )