UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11844240
11844240
33673035
33673035
33750210
33750210
33750211
33750211

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Popular Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)-4-piperidyl]methyl]-5-methyl-pyrazine N-[[(2R)-1-ethylpyrrolidin-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) 1.71 1.78 -86.26 2 7 2 64 405.587 9 ↓

Analogs

33673035
33673035
33750210
33750210
33750211
33750211
11844239
11844239

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-[[1-(2-methoxyethyl)-4-piperidyl]methyl]-5-methyl-pyrazine N-[[(2S)-1-ethylpyrrolidin-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) 1.71 0.72 -94.06 2 7 2 64 405.587 9 ↓

Parameters Provided:

ring.id = 61057
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 = 61057 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=61057&filter.purchasability=annotated

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