UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37846488
37846488
37846489
37846489

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Popular Name: (2S)-4-(1,3-benzodioxol-5-yl)-2-methyl-2-thiomorpholino-butan-1-amine (2S)-4-(1,3-benzodioxol-5-yl)-2-…

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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) 2.18 4.8 -57.3 3 4 1 49 309.455 5 ↓
Lo Low (pH 4.5-6) 2.18 6.57 -142.75 4 4 2 51 310.463 5 ↓

Analogs

37078524
37078524
37078525
37078525
37079750
37079750
37080844
37080844
37080845
37080845

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Popular Name: (2R)-4-(1,3-benzodioxol-5-yl)-2-methyl-2-thiomorpholino-butan-1-amine (2R)-4-(1,3-benzodioxol-5-yl)-2-…

Find On: PubMed — Wikipedia — Google

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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) 2.18 4.78 -61.16 3 4 1 49 309.455 5 ↓
Lo Low (pH 4.5-6) 2.18 6.56 -146.14 4 4 2 51 310.463 5 ↓

Parameters Provided:

ring.id = 60586
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 = 60586 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=60586&filter.purchasability=annotated

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