UCSF

ZINC49067209

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 30 No

Popular Name: (1E,6E)-1-[4-(2-hydroxyethoxy)-3-methoxy-phenyl]-7-(4-hydroxy-3-methoxy-phenyl)hepta-1,6-diene-3,5-d (1E,6E)-1-[4-(2-hydroxyethoxy)-3…

Find On: PubMed — Wikipedia — Google

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) 1.98 7.04 -25.87 2 7 0 102 412.438 11 ↓
Hi High (pH 8-9.5) 2.72 5.98 -59.05 2 7 -1 108 411.43 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 2900 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50420 Z50420 Trypanosoma Brucei Brucei 1800 0.27 Functional ≤ 10μM

Rings

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

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