UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23069535
23069535

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-methylmorpholin-4-yl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) -0.83 2.27 -49.03 3 5 1 59 279.36 3 ↓
Hi High (pH 8-9.5) -0.83 1.84 -6.4 2 5 0 57 278.352 3 ↓
Lo Low (pH 4.5-6) -0.83 4.2 -137.98 4 5 2 60 280.368 3 ↓

Analogs

23069535
23069535

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-methylmorpholin-4-yl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) -0.83 2.21 -49.29 3 5 1 59 279.36 3 ↓
Hi High (pH 8-9.5) -0.83 1.79 -6.42 2 5 0 57 278.352 3 ↓
Lo Low (pH 4.5-6) -0.83 4.17 -138.39 4 5 2 60 280.368 3 ↓

Analogs

23069535
23069535

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) -0.46 3.31 -50.11 3 5 1 59 293.387 3 ↓
Hi High (pH 8-9.5) -0.46 2.53 -6.3 2 5 0 57 292.379 3 ↓
Lo Low (pH 4.5-6) -0.46 4.89 -138.2 4 5 2 60 294.395 3 ↓

Parameters Provided:

ring.id = 120233
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 = 120233 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=120233&filter.purchasability=annotated

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