UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-one 1-[(5-methylpyrazin-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) 0.07 2.02 -8.05 0 4 0 46 205.261 2 ↓
Lo Low (pH 4.5-6) 0.07 4.22 -45.46 1 4 1 47 206.269 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-one (3R)-3-methyl-1-[(5-methylpyrazi…

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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) 0.54 2.65 -7.79 0 4 0 46 219.288 2 ↓
Lo Low (pH 4.5-6) 0.54 4.85 -45.46 1 4 1 47 220.296 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-one (3S)-3-methyl-1-[(5-methylpyrazi…

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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) 0.54 3.11 -8.06 0 4 0 46 219.288 2 ↓
Lo Low (pH 4.5-6) 0.54 5.34 -46.58 1 4 1 47 220.296 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-one (2S)-2-methyl-1-[(5-methylpyrazi…

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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) 0.40 3 -7.83 0 4 0 46 219.288 2 ↓
Lo Low (pH 4.5-6) 0.40 5.19 -42.46 1 4 1 47 220.296 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-1-[(5-methylpyrazin-2-yl)methyl]piperidin-4-one (2R)-2-methyl-1-[(5-methylpyrazi…

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) 0.40 2.59 -7.66 0 4 0 46 219.288 2 ↓
Lo Low (pH 4.5-6) 0.40 4.69 -42.23 1 4 1 47 220.296 2 ↓

Parameters Provided:

ring.id = 210307
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 = 210307 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210307&filter.purchasability=annotated

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