UCSF

ZINC53655966

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 24th, 2010 25 No

Popular Name: (1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-1-(2-isothiocyanato-2-methyl-propyl)-3,6-dimethyl-9-methylene- (1S,3S,3aR,6S,6aS,9aS,9bS)-6-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) 0.42 11.57 -3.21 0 2 0 17 356.579 3 ↓

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 1318 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1318.09 0.33 Functional ≤ 10μM

Rings

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

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