UCSF

ZINC13829389

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 16 No

Popular Name: 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE

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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) 4.98 10.01 -6.53 0 1 0 17 216.324 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.71e-04 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
THB-1-E Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
THB_HUMAN P10828 Thyroid Hormone Receptor Beta-1, Human 1500 0.51 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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