UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(cyclopropanecarbonyl)-3,3-dimethyl-piperazin-2-one 4-(cyclopropanecarbonyl)-3,3-dim…

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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) 0.31 2.47 -12.89 1 4 0 49 196.25 1 ↓

Analogs

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Popular Name: 4-[(1S,2R)-2-methylcyclopropanecarbonyl]piperazin-2-one 4-[(1S,2R)-2-methylcyclopropanec…

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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 1.96 -9.32 1 4 0 49 182.223 1 ↓

Analogs

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Popular Name: 4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-2-one 4-[(1S,2S)-2-methylcyclopropanec…

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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 1.93 -9.8 1 4 0 49 182.223 1 ↓

Analogs

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Popular Name: 4-[(1R,2R)-2-methylcyclopropanecarbonyl]piperazin-2-one 4-[(1R,2R)-2-methylcyclopropanec…

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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 1.92 -9.82 1 4 0 49 182.223 1 ↓

Analogs

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Popular Name: 4-[(1R,2S)-2-methylcyclopropanecarbonyl]piperazin-2-one 4-[(1R,2S)-2-methylcyclopropanec…

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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 1.96 -9.24 1 4 0 49 182.223 1 ↓

Analogs

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Popular Name: 2-[(2S)-1-(cyclopropanecarbonyl)-3-oxo-piperazin-2-yl]acetic 2-[(2S)-1-(cyclopropanecarbonyl)…

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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) -0.99 3.45 -62.46 1 6 -1 90 225.224 3 ↓
Lo Low (pH 4.5-6) -0.99 1.47 -18.54 2 6 0 87 226.232 3 ↓

Analogs

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Popular Name: 2-[(2R)-1-(cyclopropanecarbonyl)-3-oxo-piperazin-2-yl]acetic 2-[(2R)-1-(cyclopropanecarbonyl)…

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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) -0.99 3.03 -63.31 1 6 -1 90 225.224 3 ↓
Lo Low (pH 4.5-6) -0.99 1.05 -13.36 2 6 0 87 226.232 3 ↓

Analogs

44811852
44811852
44811854
44811854
44811856
44811856
44811858
44811858
44811860
44811860

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Popular Name: 1-(4-butyl-3-oxo-piperazine-1-carbonyl)cyclopropanecarbonitrile 1-(4-butyl-3-oxo-piperazine-1-ca…

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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) 0.55 5.68 -12.69 0 5 0 64 249.314 4 ↓

Parameters Provided:

ring.id = 98293
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 = 98293 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98293&filter.purchasability=annotated

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