UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cyclopentanone (2R)-2-[4-[(1R)-1-methylpropyl]p…

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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 5.75 -32.31 1 3 1 25 225.356 3 ↓
Hi High (pH 8-9.5) 1.51 3.81 -4.52 0 3 0 24 224.348 3 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cyclopentanone (2R)-2-[4-[(1S)-1-methylpropyl]p…

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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 5.75 -32.75 1 3 1 25 225.356 3 ↓
Hi High (pH 8-9.5) 1.51 3.86 -4.58 0 3 0 24 224.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cyclopentanone (2S)-2-[4-[(1R)-1-methylpropyl]p…

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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 5.73 -32.87 1 3 1 25 225.356 3 ↓
Hi High (pH 8-9.5) 1.51 3.89 -4.66 0 3 0 24 224.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cyclopentanone (2S)-2-[4-[(1S)-1-methylpropyl]p…

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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 5.74 -32.52 1 3 1 25 225.356 3 ↓
Hi High (pH 8-9.5) 1.51 3.83 -4.66 0 3 0 24 224.348 3 ↓

Analogs

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Popular Name: (2R)-2-(4-isobutylpiperazin-1-yl)cyclopentanone (2R)-2-(4-isobutylpiperazin-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) 1.42 6.09 -34.62 1 3 1 25 225.356 3 ↓
Hi High (pH 8-9.5) 1.42 4.12 -4.57 0 3 0 24 224.348 3 ↓

Analogs

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Popular Name: (2S)-2-(4-isobutylpiperazin-1-yl)cyclopentanone (2S)-2-(4-isobutylpiperazin-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) 1.42 6.06 -34.46 1 3 1 25 225.356 3 ↓
Hi High (pH 8-9.5) 1.42 4.2 -4.77 0 3 0 24 224.348 3 ↓

Analogs

42462668
42462668
42462670
42462670
42775822
42775822
42775826
42775826
45700140
45700140

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Popular Name: (2R)-2-(4-propylpiperazin-1-yl)cyclopentanone (2R)-2-(4-propylpiperazin-1-yl)c…

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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) 1.18 5.4 -34.89 1 3 1 25 211.329 3 ↓
Hi High (pH 8-9.5) 1.18 3.13 -4.86 0 3 0 24 210.321 3 ↓
Mid Mid (pH 6-8) 1.18 5.34 -33.39 1 3 1 25 211.329 3 ↓

Analogs

42462668
42462668
42462670
42462670
42775822
42775822
42775826
42775826
45700140
45700140

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-propylpiperazin-1-yl)cyclopentanone (2S)-2-(4-propylpiperazin-1-yl)c…

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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) 1.18 5.37 -34.76 1 3 1 25 211.329 3 ↓
Hi High (pH 8-9.5) 1.18 3.1 -4.91 0 3 0 24 210.321 3 ↓
Mid Mid (pH 6-8) 1.18 5.34 -33.28 1 3 1 25 211.329 3 ↓

Analogs

42462668
42462668
42462670
42462670
42775822
42775822
42775826
42775826
45700140
45700140

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-ethylpiperazin-1-yl)cyclopentanone (2R)-2-(4-ethylpiperazin-1-yl)cy…

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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) 0.67 4.65 -34.39 1 3 1 25 197.302 2 ↓
Mid Mid (pH 6-8) 0.67 4.59 -33.13 1 3 1 25 197.302 2 ↓
Mid Mid (pH 6-8) 0.67 2.37 -5.02 0 3 0 24 196.294 2 ↓

Analogs

42462668
42462668
42462670
42462670
42775822
42775822
42775826
42775826
45700140
45700140

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-ethylpiperazin-1-yl)cyclopentanone (2S)-2-(4-ethylpiperazin-1-yl)cy…

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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) 0.67 4.63 -34.18 1 3 1 25 197.302 2 ↓
Mid Mid (pH 6-8) 0.67 4.59 -33.05 1 3 1 25 197.302 2 ↓
Mid Mid (pH 6-8) 0.67 2.35 -5.04 0 3 0 24 196.294 2 ↓

Analogs

42462668
42462668
42462670
42462670
42775822
42775822
42775826
42775826
45700140
45700140

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-methylpiperazin-1-yl)cyclopentanone (2R)-2-(4-methylpiperazin-1-yl)c…

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) 0.30 3.97 -35.41 1 3 1 25 183.275 1 ↓
Mid Mid (pH 6-8) 0.30 3.8 -32.96 1 3 1 25 183.275 1 ↓
Mid Mid (pH 6-8) 0.30 1.6 -5.15 0 3 0 24 182.267 1 ↓

Analogs

42462668
42462668
42462670
42462670
42775822
42775822
42775826
42775826
45700140
45700140

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-methylpiperazin-1-yl)cyclopentanone (2S)-2-(4-methylpiperazin-1-yl)c…

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) 0.30 3.95 -35.66 1 3 1 25 183.275 1 ↓
Mid Mid (pH 6-8) 0.30 3.8 -32.96 1 3 1 25 183.275 1 ↓
Mid Mid (pH 6-8) 0.30 1.58 -5.24 0 3 0 24 182.267 1 ↓

Analogs

50145228
50145228
37332015
37332015
37332017
37332017
37332058
37332058
37332060
37332060

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-tert-butylpiperazin-1-yl)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) 1.48 5.16 -30.09 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.48 3.03 -5.37 0 3 0 24 224.348 2 ↓

Analogs

50145228
50145228
37332015
37332015
37332017
37332017
37332058
37332058
37332060
37332060

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-tert-butylpiperazin-1-yl)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) 1.48 5.36 -31.82 1 3 1 25 225.356 2 ↓
Hi High (pH 8-9.5) 1.48 3.22 -4.8 0 3 0 24 224.348 2 ↓

Parameters Provided:

ring.id = 392435
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 = 392435 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=392435&filter.purchasability=annotated

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