UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40776006
40776006
40776008
40776008
28863277
28863277
28863282
28863282

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Popular Name: [(3R,5R,8R)-3,8-diphenyl-1-pyrrolidin-1-yl-5-bicyclo[2.2.2]octanyl] [(3R,5R,8R)-3,8-diphenyl-1-pyrro…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 700 0.25 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 700 0.25 Functional ≤ 10μM
Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 230 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 700 0.25 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 700 0.25 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 230 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) 6.13 17.04 -94.23 2 4 2 35 460.662 7 ↓
Hi High (pH 8-9.5) 6.13 14.69 -41.52 1 4 1 34 459.654 7 ↓

Parameters Provided:

ring.id = 516882
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 = 516882 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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