UCSF

ZINC13673288

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 19 No

Popular Name: (5R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-[(2E)-3,7-dimethylocta-2,…

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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) 4.72 9.09 -8.33 0 2 0 34 280.433 5 ↓
Hi High (pH 8-9.5) 5.54 9.1 -35.86 0 2 -1 40 279.425 5 ↓
Mid Mid (pH 6-8) 4.72 8.97 -4.65 0 2 0 34 280.433 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 8000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 8000 0.38 Functional ≤ 10μM

Rings

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

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