UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

7057998
7057998

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Popular Name: N-methyl-2-phenyl-N-[(5S,7S,8S)-8-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-7-yl]acetamide N-methyl-2-phenyl-N-[(5S,7S,8S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.27 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) 2.99 11.44 -38.43 1 4 1 34 357.518 4 ↓

Analogs

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Popular Name: N-[(2R)-4-oxaspiro[4.5]decan-2-yl]furan-2-carboxamide N-[(2R)-4-oxaspiro[4.5]decan-2-y…

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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) 2.47 4.51 -7.95 1 4 0 51 249.31 2 ↓

Analogs

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Popular Name: N-[(2S)-4-oxaspiro[4.5]decan-2-yl]furan-2-carboxamide N-[(2S)-4-oxaspiro[4.5]decan-2-y…

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) 2.47 4.53 -8.33 1 4 0 51 249.31 2 ↓

Parameters Provided:

ring.id = 366652
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 = 366652 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=366652&filter.purchasability=annotated

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