UCSF

ZINC35942769

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 15th, 2009 28 No

Popular Name: (1E,4Z,6E)-1-(3,4-dimethoxyphenyl)-5-hydroxy-7-(3-hydroxy-4-methoxy-phenyl)hepta-1,4,6-trien-3-one (1E,4Z,6E)-1-(3,4-dimethoxypheny…

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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) 2.61 9.19 -23.47 1 6 0 82 382.412 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 5500 0.26 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 4800 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81170 Z81170 LNCaP (Prostate Carcinoma) 4800 0.27 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 5500 0.26 Functional ≤ 10μM

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