UCSF

ZINC00159659

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 No

Popular Name: 1-(4-FLUOROPHENYL)BUT-1-EN-3-ONE 1-(4-FLUOROPHENYL)BUT-1-EN-3-ONE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1611-38-7 , [1611-38-7]

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) 2.37 2.77 -6.89 0 1 0 17 164.179 2 ↓

Vendor Notes

Note Type Comments Provided By
BP 119°/2.5mm Matrix Scientific
Purity 97% Fluorochem
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 6100 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 6100 0.61 Functional ≤ 10μM

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