UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,6R)-2,6-dimethyl-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]piperazine (2S,6R)-2,6-dimethyl-1-[2-[(2S)-…

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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) 1.49 5.1 -88.39 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.49 3.74 -32.26 2 3 1 20 240.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-2,6-dimethyl-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]piperazine (2S,6S)-2,6-dimethyl-1-[2-[(2S)-…

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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) 1.49 5.36 -82.56 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.49 4.21 -32.23 2 3 1 20 240.415 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2,6-dimethyl-1-[2-[(2S)-1-methyl-2-piperidyl]ethyl]piperazine (2R,6R)-2,6-dimethyl-1-[2-[(2S)-…

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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) 1.49 5.27 -82.17 3 3 2 24 241.423 3 ↓
Hi High (pH 8-9.5) 1.49 4.11 -32.32 2 3 1 20 240.415 3 ↓

Analogs

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Popular Name: 1-[(1R)-1-methylpropyl]-4-[2-[(2S)-2-piperidyl]ethyl]piperazine 1-[(1R)-1-methylpropyl]-4-[2-[(2…

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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) 2.39 6.47 -82.55 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.39 4.52 -35.39 2 3 1 23 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-methylpropyl]-4-[2-[(2S)-2-piperidyl]ethyl]piperazine 1-[(1S)-1-methylpropyl]-4-[2-[(2…

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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) 2.39 6.47 -82.52 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.39 4.57 -35.33 2 3 1 23 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-1-methylpropyl]-4-[2-[(2R)-2-piperidyl]ethyl]piperazine 1-[(1R)-1-methylpropyl]-4-[2-[(2…

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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) 2.39 6.47 -84.72 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.39 4.52 -35.4 2 3 1 23 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-1-methylpropyl]-4-[2-[(2R)-2-piperidyl]ethyl]piperazine 1-[(1S)-1-methylpropyl]-4-[2-[(2…

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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) 2.39 6.47 -84.87 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.39 4.57 -35.37 2 3 1 23 254.442 5 ↓

Analogs

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Popular Name: 1-isobutyl-4-[2-[(2S)-2-piperidyl]ethyl]piperazine 1-isobutyl-4-[2-[(2S)-2-piperidy…

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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) 2.31 6.8 -84.25 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.31 4.82 -35.62 2 3 1 23 254.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isobutyl-4-[2-[(2R)-2-piperidyl]ethyl]piperazine 1-isobutyl-4-[2-[(2R)-2-piperidy…

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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) 2.31 6.8 -86.38 3 3 2 24 255.45 5 ↓
Hi High (pH 8-9.5) 2.31 4.82 -35.77 2 3 1 23 254.442 5 ↓

Analogs

20593507
20593507
20593508
20593508
20593510
20593510

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Popular Name: 1-tert-butyl-4-[2-[(2S)-2-piperidyl]ethyl]piperazine 1-tert-butyl-4-[2-[(2S)-2-piperi…

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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) 2.37 6.1 -81.69 3 3 2 24 255.45 4 ↓
Hi High (pH 8-9.5) 2.37 3.96 -35.48 2 3 1 23 254.442 4 ↓
Lo Low (pH 4.5-6) 2.37 6.21 -107.33 3 3 2 24 255.45 4 ↓

Analogs

20593507
20593507
20593508
20593508
20593510
20593510

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-4-[2-[(2R)-2-piperidyl]ethyl]piperazine 1-tert-butyl-4-[2-[(2R)-2-piperi…

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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) 2.37 6.1 -84.05 3 3 2 24 255.45 4 ↓
Hi High (pH 8-9.5) 2.37 3.96 -35.48 2 3 1 23 254.442 4 ↓
Lo Low (pH 4.5-6) 2.37 6.21 -107.03 3 3 2 24 255.45 4 ↓

Parameters Provided:

ring.id = 285933
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 = 285933 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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