UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-(2-isopropylimidazol-1-yl)acetyl]piperidin-4-one 1-[2-(2-isopropylimidazol-1-yl)a…

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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) 0.06 7.01 -39.17 1 5 1 56 250.322 3 ↓
Mid Mid (pH 6-8) 0.06 6.41 -17.89 0 5 0 55 249.314 3 ↓

Analogs

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Popular Name: 1-(2-imidazol-1-ylacetyl)piperidin-4-one 1-(2-imidazol-1-ylacetyl)piperid…

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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) -1.08 5.59 -18.33 0 5 0 55 207.233 2 ↓
Mid Mid (pH 6-8) -1.08 6.1 -43.97 1 5 1 56 208.241 2 ↓

Analogs

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Popular Name: 1-[2-(2-methylimidazol-1-yl)acetyl]piperidin-4-one 1-[2-(2-methylimidazol-1-yl)acet…

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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) -0.99 5.87 -40.67 1 5 1 56 222.268 2 ↓
Mid Mid (pH 6-8) -0.99 5.4 -18.46 0 5 0 55 221.26 2 ↓

Parameters Provided:

ring.id = 567020
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 = 567020 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=567020&filter.purchasability=annotated

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