UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37875742
37875742
37875743
37875743
37875745
37875745
37875746
37875746

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Popular Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propyl-piperidin-4-amine 1-(3,4-dihydro-2H-1,5-benzodioxe…

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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 7.36 -45.64 2 4 1 38 291.415 4 ↓

Analogs

37875742
37875742
37875743
37875743
37875745
37875745
37875746
37875746

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Popular Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-piperidin-4-amine 1-(3,4-dihydro-2H-1,5-benzodioxe…

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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) 2.37 6.6 -44.69 2 4 1 38 277.388 3 ↓

Analogs

37875742
37875742
37875743
37875743
37875745
37875745
37875746
37875746
37875752
37875752

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-piperidin-4-amine 1-(3,4-dihydro-2H-1,5-benzodioxe…

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) 1.99 5.75 -45.79 2 4 1 38 263.361 2 ↓

Parameters Provided:

ring.id = 551736
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 = 551736 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=551736&filter.purchasability=annotated

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