UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(thiophen-2-ylmethyl)piperidin-4-one 1-(thiophen-2-ylmethyl)piperidin…

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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) 1.21 4.36 -5.67 0 2 0 20 195.287 2 ↓
Mid Mid (pH 6-8) 1.21 6.65 -44.42 1 2 1 22 196.295 2 ↓

Analogs

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Popular Name: 1-[(5-ethyl-2-thienyl)methyl]piperidin-4-one 1-[(5-ethyl-2-thienyl)methyl]pip…

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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) 2.01 5.97 -5.62 0 2 0 20 223.341 3 ↓
Mid Mid (pH 6-8) 2.01 8.25 -44.46 1 2 1 22 224.349 3 ↓

Analogs

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Popular Name: 1-[(1S)-1-(2-thienyl)propyl]piperidin-4-one 1-[(1S)-1-(2-thienyl)propyl]pipe…

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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) 2.27 5.54 -5.48 0 2 0 20 223.341 3 ↓
Mid Mid (pH 6-8) 2.27 7.72 -39.66 1 2 1 22 224.349 3 ↓

Analogs

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Popular Name: 1-[(1R)-1-(2-thienyl)propyl]piperidin-4-one 1-[(1R)-1-(2-thienyl)propyl]pipe…

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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) 2.27 5.55 -5.09 0 2 0 20 223.341 3 ↓
Mid Mid (pH 6-8) 2.27 7.73 -39.67 1 2 1 22 224.349 3 ↓

Analogs

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Popular Name: 1-[(1S)-1-(2-thienyl)butyl]piperidin-4-one 1-[(1S)-1-(2-thienyl)butyl]piper…

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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) 2.83 6.32 -5.46 0 2 0 20 237.368 4 ↓
Mid Mid (pH 6-8) 2.83 8.49 -40.24 1 2 1 22 238.376 4 ↓

Analogs

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Popular Name: 1-[(1R)-1-(2-thienyl)butyl]piperidin-4-one 1-[(1R)-1-(2-thienyl)butyl]piper…

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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) 2.83 6.32 -4.97 0 2 0 20 237.368 4 ↓
Mid Mid (pH 6-8) 2.83 8.5 -40.23 1 2 1 22 238.376 4 ↓

Analogs

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Popular Name: 1-[(1S)-2-methyl-1-(2-thienyl)propyl]piperidin-4-one 1-[(1S)-2-methyl-1-(2-thienyl)pr…

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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) 2.52 6.32 -4.96 0 2 0 20 237.368 3 ↓
Mid Mid (pH 6-8) 2.52 8.22 -39.09 1 2 1 22 238.376 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-2-methyl-1-(2-thienyl)propyl]piperidin-4-one 1-[(1R)-2-methyl-1-(2-thienyl)pr…

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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) 2.52 6.46 -4.84 0 2 0 20 237.368 3 ↓
Mid Mid (pH 6-8) 2.52 8.26 -39.03 1 2 1 22 238.376 3 ↓

Parameters Provided:

ring.id = 47588
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 = 47588 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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