UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34939116
34939116
34939117
34939117

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Popular Name: [(3S)-3-methyl-3-piperidyl]BLAH [(3S)-3-methyl-3-piperidyl]BLAH

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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) 1.72 5.07 -45.88 3 5 1 64 288.371 1 ↓
Lo Low (pH 4.5-6) 1.72 4.79 -99.29 4 5 2 65 289.379 1 ↓

Analogs

34939116
34939116
34939117
34939117

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-methyl-3-piperidyl]BLAH [(3R)-3-methyl-3-piperidyl]BLAH

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) 1.72 5.09 -46.23 3 5 1 64 288.371 1 ↓
Lo Low (pH 4.5-6) 1.72 4.79 -99.26 4 5 2 65 289.379 1 ↓

Parameters Provided:

ring.id = 295257
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 = 295257 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=295257&filter.purchasability=annotated

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