UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (9aS)-8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2 (9aS)-8-[(8-methoxy-3,4-dihydro-…

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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) -0.33 0.6 -13.52 1 8 0 80 361.398 3 ↓
Lo Low (pH 4.5-6) -0.33 3.25 -45.15 2 8 1 82 362.406 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2,3,6,7,9,9a-hexahydropyrazino[1,2 (9aR)-8-[(8-methoxy-3,4-dihydro-…

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) -0.33 0.52 -13.86 1 8 0 80 361.398 3 ↓
Lo Low (pH 4.5-6) -0.33 2.82 -45.72 2 8 1 82 362.406 3 ↓

Parameters Provided:

ring.id = 403721
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 = 403721 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=403721&filter.purchasability=annotated

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