UCSF

ZINC06580439

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 8th, 2006 23 No

Popular Name: 3-(4-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-prop-2-en-1-one 3-(4-fluorophenyl)-1-(3,4,5-trim…

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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) 3.61 3.8 -11.51 0 4 0 44 316.328 6 ↓

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 1500 0.35 Functional ≤ 10μM
Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 7920 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 1500 0.35 Functional ≤ 10μM
Z80472 Z80472 SiHa (Cervical Squamous Cell Carcinoma) 7920 0.31 Functional ≤ 10μM

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

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