UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-6-oxo-piperidine-3-carboxylic (3R)-1-[[1-(1-ethylpropyl)pyrazo…

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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) 1.51 8.08 -47.36 0 6 -1 78 292.359 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-6-oxo-piperidine-3-carboxylic (3S)-1-[[1-(1-ethylpropyl)pyrazo…

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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) 1.51 8.03 -46.86 0 6 -1 78 292.359 6 ↓

Analogs

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Popular Name: (3R)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-6-oxo-piperidine-3-carboxylic (3R)-1-[[1-[(1R)-1-methylpropyl]…

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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) 1.01 7.12 -47.46 0 6 -1 78 278.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-6-oxo-piperidine-3-carboxylic (3R)-1-[[1-[(1S)-1-methylpropyl]…

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) 1.01 7.1 -47.18 0 6 -1 78 278.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-6-oxo-piperidine-3-carboxylic (3S)-1-[[1-[(1R)-1-methylpropyl]…

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) 1.01 7.07 -46.99 0 6 -1 78 278.332 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-6-oxo-piperidine-3-carboxylic (3S)-1-[[1-[(1S)-1-methylpropyl]…

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) 1.01 7.05 -46.71 0 6 -1 78 278.332 5 ↓

Parameters Provided:

ring.id = 515430
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 = 515430 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=515430&filter.purchasability=annotated

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