UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-(3-morpholinopropyl)isothiochroman-4-amine (4R)-N-(3-morpholinopropyl)isoth…

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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) 2.13 5.94 -44.9 2 3 1 29 293.456 5 ↓
Hi High (pH 8-9.5) 2.13 4.73 -4.2 1 3 0 24 292.448 5 ↓
Lo Low (pH 4.5-6) 2.13 6.99 -38.19 2 3 1 26 293.456 5 ↓

Analogs

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Popular Name: (4S)-N-(3-morpholinopropyl)isothiochroman-4-amine (4S)-N-(3-morpholinopropyl)isoth…

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) 2.13 5.94 -44.83 2 3 1 29 293.456 5 ↓
Hi High (pH 8-9.5) 2.13 5.11 -4.09 1 3 0 24 292.448 5 ↓
Lo Low (pH 4.5-6) 2.13 7.38 -38.98 2 3 1 26 293.456 5 ↓

Parameters Provided:

ring.id = 550543
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 = 550543 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=550543&filter.purchasability=annotated

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