UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-(2-hydroxyethyl)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) 0.05 2.15 -33.94 2 4 1 45 227.328 4 ↓
Mid Mid (pH 6-8) 0.05 2.4 -32 2 4 1 45 227.328 4 ↓
Mid Mid (pH 6-8) 0.05 0.06 -7.64 1 4 0 44 226.32 4 ↓

Analogs

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Popular Name: (2S)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-(2-hydroxyethyl)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) 0.05 1.99 -40.26 2 4 1 45 227.328 4 ↓
Mid Mid (pH 6-8) 0.05 2.25 -36.29 2 4 1 45 227.328 4 ↓
Mid Mid (pH 6-8) 0.05 -0.09 -7.28 1 4 0 44 226.32 4 ↓

Analogs

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Popular Name: (2S)-2-[(4-propylpiperazin-1-yl)methyl]cyclopentanone (2S)-2-[(4-propylpiperazin-1-yl)…

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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) 1.56 6.55 -32.94 1 3 1 25 225.356 4 ↓
Hi High (pH 8-9.5) 1.56 4.28 -5.57 0 3 0 24 224.348 4 ↓

Analogs

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Popular Name: (2R)-2-[(4-propylpiperazin-1-yl)methyl]cyclopentanone (2R)-2-[(4-propylpiperazin-1-yl)…

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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) 1.56 6.55 -32.95 1 3 1 25 225.356 4 ↓
Hi High (pH 8-9.5) 1.56 4.28 -5.59 0 3 0 24 224.348 4 ↓

Analogs

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Popular Name: (2S)-2-[(4-ethylpiperazin-1-yl)methyl]cyclopentanone (2S)-2-[(4-ethylpiperazin-1-yl)m…

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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) 1.06 5.81 -32.34 1 3 1 25 211.329 3 ↓
Hi High (pH 8-9.5) 1.06 3.53 -5.69 0 3 0 24 210.321 3 ↓

Analogs

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Popular Name: (2R)-2-[(4-ethylpiperazin-1-yl)methyl]cyclopentanone (2R)-2-[(4-ethylpiperazin-1-yl)m…

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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) 1.06 5.81 -32.37 1 3 1 25 211.329 3 ↓
Hi High (pH 8-9.5) 1.06 3.53 -5.69 0 3 0 24 210.321 3 ↓

Analogs

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Popular Name: (2S)-2-[(4-methylpiperazin-1-yl)methyl]cyclopentanone (2S)-2-[(4-methylpiperazin-1-yl)…

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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) 0.68 5.13 -33.72 1 3 1 25 197.302 2 ↓
Hi High (pH 8-9.5) 0.68 2.75 -5.83 0 3 0 24 196.294 2 ↓

Analogs

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Popular Name: (2R)-2-[(4-methylpiperazin-1-yl)methyl]cyclopentanone (2R)-2-[(4-methylpiperazin-1-yl)…

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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) 0.68 4.99 -33.8 1 3 1 25 197.302 2 ↓
Hi High (pH 8-9.5) 0.68 2.62 -5.82 0 3 0 24 196.294 2 ↓

Analogs

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Popular Name: (2S)-2-[(4-isopropylpiperazin-1-yl)methyl]cyclopentanone (2S)-2-[(4-isopropylpiperazin-1-…

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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) 1.35 6.32 -30.84 1 3 1 25 225.356 3 ↓
Hi High (pH 8-9.5) 1.35 5.87 -38.3 1 3 1 25 225.356 3 ↓
Hi High (pH 8-9.5) 1.35 4.1 -5.64 0 3 0 24 224.348 3 ↓

Analogs

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Popular Name: (2R)-2-[(4-isopropylpiperazin-1-yl)methyl]cyclopentanone (2R)-2-[(4-isopropylpiperazin-1-…

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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) 1.35 6.32 -30.84 1 3 1 25 225.356 3 ↓
Hi High (pH 8-9.5) 1.35 3.89 -5.31 0 3 0 24 224.348 3 ↓
Hi High (pH 8-9.5) 1.35 5.67 -38.19 1 3 1 25 225.356 3 ↓

Analogs

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Popular Name: (2S)-2-[(4-tert-butylpiperazin-1-yl)methyl]cyclopentanone (2S)-2-[(4-tert-butylpiperazin-1…

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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) 1.87 6.54 -30.02 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.87 6.16 -38.47 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.87 4.4 -5.29 0 3 0 24 238.375 3 ↓

Analogs

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Popular Name: (2R)-2-[(4-tert-butylpiperazin-1-yl)methyl]cyclopentanone (2R)-2-[(4-tert-butylpiperazin-1…

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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) 1.87 6.54 -30.04 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.87 6.17 -38.46 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.87 4.4 -5.31 0 3 0 24 238.375 3 ↓

Analogs

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Popular Name: (2R)-2-(piperazin-1-ylmethyl)cyclopentanone (2R)-2-(piperazin-1-ylmethyl)cyc…

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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) 0.09 2.76 -38.07 2 3 1 37 183.275 2 ↓
Hi High (pH 8-9.5) 0.09 1.41 -5.7 1 3 0 32 182.267 2 ↓

Analogs

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Popular Name: (2S)-2-(piperazin-1-ylmethyl)cyclopentanone (2S)-2-(piperazin-1-ylmethyl)cyc…

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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) 0.09 2.76 -38.05 2 3 1 37 183.275 2 ↓
Hi High (pH 8-9.5) 0.09 1.41 -5.74 1 3 0 32 182.267 2 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-[(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) 1.89 6.96 -30.74 1 3 1 25 239.383 4 ↓
Hi High (pH 8-9.5) 1.89 5.16 -5 0 3 0 24 238.375 4 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanone (2S)-2-[[4-[(1S)-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) 1.89 6.76 -31.03 1 3 1 25 239.383 4 ↓
Hi High (pH 8-9.5) 1.89 4.86 -5.1 0 3 0 24 238.375 4 ↓

Analogs

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Popular Name: (2R)-2-[[4-[(1R)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-[(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) 1.89 6.76 -30.94 1 3 1 25 239.383 4 ↓
Hi High (pH 8-9.5) 1.89 4.83 -5.08 0 3 0 24 238.375 4 ↓

Analogs

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Popular Name: (2R)-2-[[4-[(1S)-1-methylpropyl]piperazin-1-yl]methyl]cyclopentanone (2R)-2-[[4-[(1S)-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) 1.89 6.77 -30.98 1 3 1 25 239.383 4 ↓
Hi High (pH 8-9.5) 1.89 4.87 -5.04 0 3 0 24 238.375 4 ↓

Analogs

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Popular Name: (2S)-2-[(4-isobutylpiperazin-1-yl)methyl]cyclopentanone (2S)-2-[(4-isobutylpiperazin-1-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) 1.80 7.1 -32.5 1 3 1 25 239.383 4 ↓
Hi High (pH 8-9.5) 1.80 5.12 -5.33 0 3 0 24 238.375 4 ↓

Analogs

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Popular Name: (2R)-2-[(4-isobutylpiperazin-1-yl)methyl]cyclopentanone (2R)-2-[(4-isobutylpiperazin-1-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) 1.80 7.24 -32.42 1 3 1 25 239.383 4 ↓
Hi High (pH 8-9.5) 1.80 5.26 -5.31 0 3 0 24 238.375 4 ↓

Parameters Provided:

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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 = 115070 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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