UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-(1H-pyrazol-3-ylmethylamino)azepan-2-one (3R)-3-(1H-pyrazol-3-ylmethylami…

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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) 0.12 1.42 -39.09 4 5 1 74 209.273 3 ↓
Hi High (pH 8-9.5) 0.12 1.17 -8.56 3 5 0 70 208.265 3 ↓

Analogs

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Popular Name: (3S)-3-(1H-pyrazol-3-ylmethylamino)azepan-2-one (3S)-3-(1H-pyrazol-3-ylmethylami…

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) 0.12 1.41 -40.92 4 5 1 74 209.273 3 ↓
Hi High (pH 8-9.5) 0.12 1.07 -10.74 3 5 0 70 208.265 3 ↓

Parameters Provided:

ring.id = 129540
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 = 129540 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=129540&filter.purchasability=annotated

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