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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1R)-1-methylpropyl]piperazin-1-yl]cycloheptanone (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) 2.52 6.91 -33.7 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.52 4.99 -5.1 0 3 0 24 252.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-[(1S)-1-methylpropyl]piperazin-1-yl]cycloheptanone (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) 2.52 6.91 -34.12 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.52 5 -5.12 0 3 0 24 252.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.52 6.89 -33.84 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.52 4.98 -5.02 0 3 0 24 252.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.52 6.9 -33.58 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.52 4.99 -4.98 0 3 0 24 252.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-isobutylpiperazin-1-yl)cycloheptanone (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) 2.43 7.25 -35.74 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.43 5.32 -5.31 0 3 0 24 252.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-isobutylpiperazin-1-yl)cycloheptanone (2S)-2-(4-isobutylpiperazin-1-yl…

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) 2.43 7.25 -35.44 1 3 1 25 253.41 3 ↓
Hi High (pH 8-9.5) 2.43 5.27 -5.27 0 3 0 24 252.402 3 ↓

Analogs

59629306
59629306
59629308
59629308
62749576
62749576
62749577
62749577
28005413
28005413

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-tert-butylpiperazin-1-yl)cycloheptanone (2R)-2-(4-tert-butylpiperazin-1-…

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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) 2.49 6.53 -32.87 1 3 1 25 253.41 2 ↓
Hi High (pH 8-9.5) 2.49 4.4 -5.25 0 3 0 24 252.402 2 ↓

Analogs

59629306
59629306
59629308
59629308
62749576
62749576
62749577
62749577
28005413
28005413

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-tert-butylpiperazin-1-yl)cycloheptanone (2S)-2-(4-tert-butylpiperazin-1-…

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) 2.49 6.55 -33.04 1 3 1 25 253.41 2 ↓
Hi High (pH 8-9.5) 2.49 4.41 -5.29 0 3 0 24 252.402 2 ↓

Parameters Provided:

ring.id = 391601
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 = 391601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=391601&filter.purchasability=annotated

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