UCSF

ZINC03966186

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 28 No

Popular Name: 1,1'-hexadecane-1,16-diylbis(1-methylpyrrolidinium) 1,1'-hexadecane-1,16-diylbis(1-m…

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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) -0.17 21.54 -62.09 0 2 2 0 394.732 17 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0917465A1 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 1 0.45 Functional ≤ 10μM
Z50426-5-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #5 Of 9), Other Other 1 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 0.1 0.50 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 0.65 0.46 Functional ≤ 10μM

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