UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11818124
11818124
34698139
34698139
34698140
34698140
34698142
34698142
34698980
34698980

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Popular Name: N-[[(3R)-1-[2-(2-fluorophenyl)ethyl]-3-piperidyl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide N-[[(3R)-1-[2-(2-fluorophenyl)et…

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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) 3.52 1.37 -47.53 1 5 1 43 399.486 6 ↓

Analogs

34698139
34698139
34698140
34698140
34698142
34698142
34698980
34698980
39638805
39638805

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]-3-piperidyl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide N-[[(3S)-1-[2-(2-fluorophenyl)et…

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) 3.52 1.35 -49 1 5 1 43 399.486 6 ↓

Parameters Provided:

ring.id = 51056
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 = 51056 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=51056&filter.purchasability=annotated

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