UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49557053
49557053
49557054
49557054
49557055
49557055
49557056
49557056
35151382
35151382

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Popular Name: N-methyl-2-[(2S)-pyrrolidin-2-yl]-N-[[(2S)-tetrahydropyran-2-yl]methyl]ethanamine N-methyl-2-[(2S)-pyrrolidin-2-yl…

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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) 1.67 3.95 -34.8 2 3 1 29 227.372 5 ↓
Hi High (pH 8-9.5) 1.67 5.19 -31.27 2 3 1 26 227.372 5 ↓

Analogs

49557053
49557053
49557054
49557054
49557055
49557055
49557056
49557056
35151382
35151382

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(2R)-pyrrolidin-2-yl]-N-[[(2S)-tetrahydropyran-2-yl]methyl]ethanamine N-methyl-2-[(2R)-pyrrolidin-2-yl…

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) 1.67 4.13 -36.66 2 3 1 29 227.372 5 ↓
Hi High (pH 8-9.5) 1.67 5.07 -32.85 2 3 1 26 227.372 5 ↓

Parameters Provided:

ring.id = 620228
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 = 620228 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=620228&filter.purchasability=annotated

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