UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

31993195
31993195
31993198
31993198

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Popular Name: (3R)-1-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-piperidin-3-amine (3R)-1-cyclobutyl-N-[2-(3,4-dime…

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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) 2.87 9.13 -37.01 1 4 1 26 333.496 7 ↓
Mid Mid (pH 6-8) 2.87 9.27 -43.41 1 4 1 26 333.496 7 ↓

Analogs

31993195
31993195
31993198
31993198

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-cyclobutyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-piperidin-3-amine (3S)-1-cyclobutyl-N-[2-(3,4-dime…

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) 2.87 8.74 -37.87 1 4 1 26 333.496 7 ↓
Mid Mid (pH 6-8) 2.87 8.8 -44.59 1 4 1 26 333.496 7 ↓

Parameters Provided:

ring.id = 67398
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 = 67398 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67398&filter.purchasability=annotated

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