UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cycloheptanone (2S)-2-[[methyl-[(1-methylpyrazo…

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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) 1.58 7.71 -41.77 1 4 1 39 250.366 4 ↓
Mid Mid (pH 6-8) 1.58 5.64 -10.35 0 4 0 38 249.358 4 ↓

Analogs

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Popular Name: (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cycloheptanone (2R)-2-[[methyl-[(1-methylpyrazo…

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) 1.58 7.73 -42.11 1 4 1 39 250.366 4 ↓
Mid Mid (pH 6-8) 1.58 5.62 -10 0 4 0 38 249.358 4 ↓

Parameters Provided:

ring.id = 116951
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 = 116951 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=116951&filter.purchasability=annotated

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