UCSF

ZINC26663241

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 24 No

Popular Name: 2,2,2-trifluoro-1-[(4R)-7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone 2,2,2-trifluoro-1-[(4R)-7-hydrox…

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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) 2.38 3.7 -13.2 2 4 0 61 337.297 2 ↓
Mid Mid (pH 6-8) 2.38 4.49 -47 1 4 -1 64 336.289 2 ↓
Mid Mid (pH 6-8) 2.38 4.48 -52.55 1 4 -1 64 336.289 2 ↓

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 123 0.40 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 11 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 122.7 0.40 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 11.4 0.46 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 122.7 0.40 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 11.4 0.46 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% )