UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-(pyrimidin-4-ylmethylamino)piperidin-2-one (3R)-3-(pyrimidin-4-ylmethylamin…

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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) -0.69 0.53 -8.24 2 5 0 67 206.249 3 ↓
Lo Low (pH 4.5-6) -0.69 1.75 -43.23 3 5 1 71 207.257 3 ↓

Analogs

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Popular Name: (3S)-3-(pyrimidin-4-ylmethylamino)piperidin-2-one (3S)-3-(pyrimidin-4-ylmethylamin…

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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) -0.69 0.52 -13.74 2 5 0 67 206.249 3 ↓
Lo Low (pH 4.5-6) -0.69 1.76 -44.95 3 5 1 71 207.257 3 ↓

Analogs

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Popular Name: (3R)-3-[(2-methylpyrimidin-4-yl)methylamino]piperidin-2-one (3R)-3-[(2-methylpyrimidin-4-yl)…

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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) -0.61 0.5 -8.64 2 5 0 67 220.276 3 ↓
Lo Low (pH 4.5-6) -0.61 1.73 -43.46 3 5 1 71 221.284 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(2-methylpyrimidin-4-yl)methylamino]piperidin-2-one (3S)-3-[(2-methylpyrimidin-4-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.61 0.48 -14.11 2 5 0 67 220.276 3 ↓
Lo Low (pH 4.5-6) -0.61 1.73 -45.16 3 5 1 71 221.284 3 ↓

Parameters Provided:

ring.id = 154664
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 = 154664 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=154664&filter.purchasability=annotated

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