UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36160753
36160753

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Popular Name: (2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine (2S)-2-(1,1-dioxo-1,4-thiazinan-…

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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) -1.63 -1.34 -61.22 3 6 1 83 259.355 3 ↓
Hi High (pH 8-9.5) -1.63 -2.08 -14.59 2 6 0 81 258.347 3 ↓

Analogs

36160749
36160749

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Popular Name: (2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine (2R)-2-(1,1-dioxo-1,4-thiazinan-…

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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) -1.63 -1.95 -68.17 3 6 1 83 259.355 3 ↓
Hi High (pH 8-9.5) -1.63 -2.4 -14.02 2 6 0 81 258.347 3 ↓

Parameters Provided:

ring.id = 78380
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 = 78380 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=78380&filter.purchasability=annotated

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