UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39229053
39229053
39229054
39229054
39229059
39229059
39229060
39229060
39229077
39229077

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Popular Name: [(3R)-3-methyl-1-piperidyl]-(6-pyrrolidin-1-yl-3-pyridyl)methanone [(3R)-3-methyl-1-piperidyl]-(6-p…

Find On: PubMed — Wikipedia — Google

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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) 1.66 8.02 -10.05 0 4 0 36 273.38 2 ↓
Lo Low (pH 4.5-6) 1.66 8.44 -31.17 1 4 1 38 274.388 2 ↓

Analogs

39229053
39229053
39229054
39229054
39229059
39229059
39229060
39229060
39229077
39229077

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-methyl-1-piperidyl]-(6-pyrrolidin-1-yl-3-pyridyl)methanone [(3S)-3-methyl-1-piperidyl]-(6-p…

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) 1.66 8.03 -10.3 0 4 0 36 273.38 2 ↓
Lo Low (pH 4.5-6) 1.66 8.45 -31.46 1 4 1 38 274.388 2 ↓

Parameters Provided:

ring.id = 180683
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 = 180683 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=180683&filter.purchasability=annotated

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