UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]piperidine-4-carboxylic 4-[[1-(1-ethylpropyl)pyrazol-3-y…

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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) 1.70 7.47 -50.59 2 5 0 75 279.384 6 ↓

Analogs

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Popular Name: 1-ethyl-4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]piperidin-4-ol 1-ethyl-4-[[1-(1-ethylpropyl)pyr…

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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) 2.78 7.53 -32.16 2 4 1 42 280.436 6 ↓
Lo Low (pH 4.5-6) 2.78 7.06 -81.72 3 4 2 44 281.444 6 ↓

Analogs

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Popular Name: 4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-1-propyl-piperidin-4-ol 4-[[1-[(1S)-1-methylpropyl]pyraz…

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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) 2.78 7.16 -31.44 2 4 1 42 280.436 6 ↓
Lo Low (pH 4.5-6) 2.78 6.98 -82.33 3 4 2 44 281.444 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-1-propyl-piperidin-4-ol 4-[[1-[(1R)-1-methylpropyl]pyraz…

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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) 2.78 7.31 -33.29 2 4 1 42 280.436 6 ↓
Lo Low (pH 4.5-6) 2.78 7.08 -82.78 3 4 2 44 281.444 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-1-propyl-piperidin-4-ol 4-[[1-(1-ethylpropyl)pyrazol-3-y…

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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) 3.29 8.26 -32.7 2 4 1 42 294.463 7 ↓
Lo Low (pH 4.5-6) 3.29 8.02 -82.84 3 4 2 44 295.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]piperidin-4-ol 1-isopropyl-4-[[1-[(1R)-1-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) 2.58 7.1 -31.15 2 4 1 42 280.436 5 ↓
Lo Low (pH 4.5-6) 2.58 6.69 -80.53 3 4 2 44 281.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-4-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]piperidin-4-ol 1-isopropyl-4-[[1-[(1S)-1-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) 2.58 7.08 -31.45 2 4 1 42 280.436 5 ↓
Lo Low (pH 4.5-6) 2.58 6.7 -80.36 3 4 2 44 281.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-1-isopropyl-piperidin-4-ol 4-[[1-(1-ethylpropyl)pyrazol-3-y…

Find On: PubMed — Wikipedia — Google

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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) 3.08 8.05 -30.66 2 4 1 42 294.463 6 ↓
Lo Low (pH 4.5-6) 3.08 7.59 -80.89 3 4 2 44 295.471 6 ↓

Parameters Provided:

ring.id = 515916
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 = 515916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=515916&filter.purchasability=annotated

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