UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39536712
39536712
48008860
48008860
16695542
16695542
16695541
16695541
15261460
15261460

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Popular Name: 8-[[(2R)-2-ethyl-1-piperidyl]methyl]-4H-1,3-benzodioxin-6-amine 8-[[(2R)-2-ethyl-1-piperidyl]met…

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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 6.37 -28.89 3 4 1 49 277.388 3 ↓

Analogs

39536712
39536712
48008860
48008860
16695542
16695542
16695541
16695541
15261460
15261460

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(2S)-2-ethyl-1-piperidyl]methyl]-4H-1,3-benzodioxin-6-amine 8-[[(2S)-2-ethyl-1-piperidyl]met…

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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 6.39 -29.31 3 4 1 49 277.388 3 ↓

Analogs

11568548
11568548

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Popular Name: 8-[(4-ethyl-4-methyl-1-piperidyl)methyl]-4H-1,3-benzodioxin-6-amine 8-[(4-ethyl-4-methyl-1-piperidyl…

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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 6.7 -32.15 3 4 1 49 291.415 3 ↓

Analogs

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Popular Name: 2-[(2R)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-piperidyl]ethanol 2-[(2R)-1-[(6-fluoro-4H-1,3-benz…

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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) 2.15 5.26 -34.04 2 4 1 43 296.362 4 ↓
Hi High (pH 8-9.5) 2.15 3.07 -6.6 1 4 0 42 295.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-piperidyl]ethanol 2-[(2S)-1-[(6-fluoro-4H-1,3-benz…

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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) 2.15 5.25 -33.41 2 4 1 43 296.362 4 ↓
Hi High (pH 8-9.5) 2.15 3.57 -5.39 1 4 0 42 295.354 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-piperidyl]-N-ethyl-methanesulfonamide N-[1-[(6-chloro-4H-1,3-benzodiox…

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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 6.32 -47.6 1 6 1 60 389.925 5 ↓
Hi High (pH 8-9.5) 2.31 4.07 -11.64 0 6 0 59 388.917 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-piperidyl]ethanamine 2-[1-[(6-chloro-4H-1,3-benzodiox…

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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) 2.17 6.57 -94.61 4 4 2 51 312.841 4 ↓

Parameters Provided:

ring.id = 34186
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 = 34186 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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