UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3966186
3966186

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1'-Dodecamethylenebis(1-methylpyrrolidinium) diiodide; LS-138372; Pyrrolidinium, 1,1'-dodecamethylenebis(1-methyl-, diiodide 1,1'-Dodecamethylenebis(1-methyl…

Find On: PubMed — Wikipedia — Google

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 13 0.46 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 13 0.46 Functional ≤ 10μM

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) -2.19 18.42 -63.78 0 2 2 0 338.624 13 ↓

Analogs

3966186
3966186

Draw Identity 99% 90% 80% 70%

Popular Name: 1-butyl-1-[12-(1-butylpyrrolidin-1-ium-1-yl)dodecyl]pyrrolidin-1-ium 1-butyl-1-[12-(1-butylpyrrolidin…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.68 22.08 -64.02 0 2 2 0 422.786 19 ↓

Parameters Provided:

ring.id = 224496
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 224496 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=224496&filter.purchasability=annotated

Embed Link to Results