UCSF

ZINC26839534

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 13 No

Popular Name: (E)-4-(4-bromo-2-fluoro-phenyl)but-3-en-2-one (E)-4-(4-bromo-2-fluoro-phenyl)b…

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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) 2.93 6.98 -8.25 0 1 0 17 243.075 2 ↓

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 7400 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 7400 0.55 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.