UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cyclohexanone (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) 2.01 6.35 -32.88 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 2.01 4.51 -5.15 0 3 0 24 238.375 3 ↓

Analogs

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Popular Name: (2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cyclohexanone (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) 2.01 6.35 -32.58 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 2.01 4.45 -5.15 0 3 0 24 238.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cyclohexanone (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) 2.01 6.22 -28.07 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 2.01 4.28 -4.82 0 3 0 24 238.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cyclohexanone (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) 2.01 6.22 -28.02 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 2.01 4.33 -4.77 0 3 0 24 238.375 3 ↓

Analogs

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Popular Name: (2R)-2-(4-isobutylpiperazin-1-yl)cyclohexanone (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) 1.93 6.67 -34.44 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.93 4.7 -5.28 0 3 0 24 238.375 3 ↓

Analogs

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Popular Name: (2S)-2-(4-isobutylpiperazin-1-yl)cyclohexanone (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) 1.93 6.68 -34.23 1 3 1 25 239.383 3 ↓
Hi High (pH 8-9.5) 1.93 4.76 -5.35 0 3 0 24 238.375 3 ↓

Analogs

42462662
42462662
42462664
42462664
42775807
42775807
42775811
42775811
45700067
45700067

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Popular Name: (2R)-2-(4-propylpiperazin-1-yl)cyclohexanone (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) 1.68 6.01 -35.22 1 3 1 25 225.356 3 ↓
Mid Mid (pH 6-8) 1.68 5.79 -32.23 1 3 1 25 225.356 3 ↓
Mid Mid (pH 6-8) 1.68 3.63 -5.09 0 3 0 24 224.348 3 ↓

Analogs

42461346
42461346
42461348
42461348
42462662
42462662
42462664
42462664
42775807
42775807

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-propylpiperazin-1-yl)cyclohexanone (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) 1.68 5.99 -34.75 1 3 1 25 225.356 3 ↓
Mid Mid (pH 6-8) 1.68 5.79 -32.23 1 3 1 25 225.356 3 ↓
Mid Mid (pH 6-8) 1.68 3.72 -5.48 0 3 0 24 224.348 3 ↓

Analogs

42462662
42462662
42462664
42462664
45700067
45700067
45700071
45700071

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Popular Name: (2R)-2-(4-ethylpiperazin-1-yl)cyclohexanone (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) 1.18 5.27 -34.62 1 3 1 25 211.329 2 ↓
Mid Mid (pH 6-8) 1.18 5.04 -32.08 1 3 1 25 211.329 2 ↓
Mid Mid (pH 6-8) 1.18 2.88 -5.29 0 3 0 24 210.321 2 ↓

Analogs

42462662
42462662
42462664
42462664
42775807
42775807
42775811
42775811
45700067
45700067

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-ethylpiperazin-1-yl)cyclohexanone (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) 1.18 5.25 -34.14 1 3 1 25 211.329 2 ↓
Mid Mid (pH 6-8) 1.18 5.04 -31.98 1 3 1 25 211.329 2 ↓
Mid Mid (pH 6-8) 1.18 2.97 -5.62 0 3 0 24 210.321 2 ↓

Analogs

42462662
42462662
42462664
42462664
42775807
42775807
42775811
42775811
45700067
45700067

Draw Identity 99% 90% 80% 70%

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

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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) 0.80 4.57 -35.65 1 3 1 25 197.302 1 ↓
Mid Mid (pH 6-8) 0.80 2.19 -5.85 0 3 0 24 196.294 1 ↓
Mid Mid (pH 6-8) 0.80 4.25 -31.92 1 3 1 25 197.302 1 ↓

Analogs

42462662
42462662
42462664
42462664
42775807
42775807
42775811
42775811
45700067
45700067

Draw Identity 99% 90% 80% 70%

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

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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) 0.80 4.57 -35.65 1 3 1 25 197.302 1 ↓
Mid Mid (pH 6-8) 0.80 2.19 -5.84 0 3 0 24 196.294 1 ↓
Mid Mid (pH 6-8) 0.80 4.25 -31.92 1 3 1 25 197.302 1 ↓

Analogs

59629306
59629306
37332009
37332009
37332011
37332011
37332051
37332051
37332054
37332054

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-tert-butylpiperazin-1-yl)cyclohexanone (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) 1.99 5.98 -31.85 1 3 1 25 239.383 2 ↓
Hi High (pH 8-9.5) 1.99 3.84 -5.37 0 3 0 24 238.375 2 ↓

Analogs

59629306
59629306
37332009
37332009
37332011
37332011
37332051
37332051
37332054
37332054

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-tert-butylpiperazin-1-yl)cyclohexanone (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) 1.99 5.98 -31.85 1 3 1 25 239.383 2 ↓
Hi High (pH 8-9.5) 1.99 3.84 -5.37 0 3 0 24 238.375 2 ↓

Parameters Provided:

ring.id = 392428
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 = 392428 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=392428&filter.purchasability=annotated

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