UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(thiazol-2-ylmethyl)piperidin-4-one 1-(thiazol-2-ylmethyl)piperidin-…

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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) -0.02 2.6 -7.46 0 3 0 33 196.275 2 ↓
Lo Low (pH 4.5-6) -0.02 4.82 -43.87 1 3 1 34 197.283 2 ↓

Analogs

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Popular Name: 1-[(4-methylthiazol-2-yl)methyl]piperidin-4-one 1-[(4-methylthiazol-2-yl)methyl]…

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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) 0.20 3.18 -7.57 0 3 0 33 210.302 2 ↓
Lo Low (pH 4.5-6) 0.20 5.41 -44.12 1 3 1 34 211.31 2 ↓

Parameters Provided:

ring.id = 580724
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 = 580724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=580724&filter.purchasability=annotated

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