UCSF

ZINC55634179

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 18th, 2010 22 No

Popular Name: (2S,3aR,5S,5aS,8R,8aS,8bR)-5-isocyano-2,5,8-trimethyl-8a-[(1E)-3-methylbuta-1,3-dienyl]-1,2,3,3a,4,5 (2S,3aR,5S,5aS,8R,8aS,8bR)-5-iso…

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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) -0.75 12.22 -1.37 0 1 0 4 297.486 2 ↓

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 289 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 288.91 0.42 Functional ≤ 10μM

Rings

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

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