UCSF

ZINC20115266

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2008 30 No

Popular Name: (3E,5E)-3,5-bis[(2,5-dimethoxyphenyl)methylene]-1-methyl-piperidin-4-one (3E,5E)-3,5-bis[(2,5-dimethoxyph…

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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) 3.68 6.59 -12.49 0 6 0 57 409.482 6 ↓
Lo Low (pH 4.5-6) 3.68 8.97 -39.47 1 6 1 58 410.49 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80244-1-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #1 Of 7), Other Other 1100 0.28 Functional ≤ 10μM
Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 1100 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1100 0.28 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 1100 0.28 Functional ≤ 10μM

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

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