UCSF

ZINC40592137

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 10th, 2010 32 No

Popular Name: [(2R)-1-[16-[(2S)-2-(hydroxymethyl)-1-methyl-pyrrolidin-1-ium-1-yl]hexadecyl]-1-methyl-pyrrolidin-1- [(2R)-1-[16-[(2S)-2-(hydroxymeth…

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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) -1.46 15.48 -66.49 2 4 2 40 454.784 19 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0917465A1; US6096788 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 2 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1.5 0.39 Functional ≤ 10μM

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