UCSF
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Analogs

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Popular Name: (9aS)-8-[(3-methyl-4-pyrrolidin-1-yl-phenyl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1, (9aS)-8-[(3-methyl-4-pyrrolidin-…

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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) 0.79 4.31 -9.85 1 6 0 56 342.443 3 ↓
Mid Mid (pH 6-8) 0.79 4.26 -35.91 2 6 1 57 343.451 3 ↓
Lo Low (pH 4.5-6) 0.79 6.61 -92.87 3 6 2 58 344.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-8-[(3-methyl-4-pyrrolidin-1-yl-phenyl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-1, (9aR)-8-[(3-methyl-4-pyrrolidin-…

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) 0.79 4.3 -9.9 1 6 0 56 342.443 3 ↓
Mid Mid (pH 6-8) 0.79 4.25 -35.94 2 6 1 57 343.451 3 ↓
Lo Low (pH 4.5-6) 0.79 6.56 -92.26 3 6 2 58 344.459 3 ↓

Parameters Provided:

ring.id = 404288
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 = 404288 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=404288&filter.purchasability=annotated

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