UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19821502
19821502

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S,5R)-3,5-dimethyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.59 6.71 -39.79 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 0.59 7.03 -136.15 4 4 2 51 292.423 3 ↓

Analogs

19821502
19821502

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S,5S)-3,5-dimethyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.59 6.7 -38.92 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 0.59 7.05 -133.38 4 4 2 51 292.423 3 ↓

Analogs

19821502
19821502

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3R,5R)-3,5-dimethyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.59 6.7 -38.97 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 0.59 7.05 -133.86 4 4 2 51 292.423 3 ↓

Analogs

19821502
19821502

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S,6R)-2,6-dimethyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.53 6.34 -35.97 3 4 1 49 291.415 3 ↓
Hi High (pH 8-9.5) 0.53 4.17 -5.14 2 4 0 48 290.407 3 ↓
Mid Mid (pH 6-8) 0.53 6.6 -121.96 4 4 2 51 292.423 3 ↓

Analogs

19821502
19821502

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S,6S)-2,6-dimethyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.53 6.26 -36.33 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 0.53 6.59 -127.42 4 4 2 51 292.423 3 ↓

Analogs

19821502
19821502

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R,6R)-2,6-dimethyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.53 6.14 -36.08 3 4 1 49 291.415 3 ↓
Mid Mid (pH 6-8) 0.53 6.47 -129.16 4 4 2 51 292.423 3 ↓

Analogs

19821502
19821502

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-methyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.20 6.02 -37.24 3 4 1 49 277.388 3 ↓
Mid Mid (pH 6-8) 0.20 6.36 -129.86 4 4 2 51 278.396 3 ↓

Analogs

19821502
19821502

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-methyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.20 5.74 -34.69 3 4 1 49 277.388 3 ↓
Mid Mid (pH 6-8) 0.20 6.04 -123.69 4 4 2 51 278.396 3 ↓

Analogs

19821502
19821502

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3R)-3-methyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.11 6.04 -36.02 3 4 1 49 277.388 3 ↓
Mid Mid (pH 6-8) 0.11 6.42 -134.21 4 4 2 51 278.396 3 ↓

Analogs

19821502
19821502

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.11 6.04 -36.02 3 4 1 49 277.388 3 ↓
Mid Mid (pH 6-8) 0.11 6.47 -134.03 4 4 2 51 278.396 3 ↓

Analogs

19821502
19821502

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Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2R)-2-ethyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.74 6.53 -34.43 3 4 1 49 291.415 4 ↓
Mid Mid (pH 6-8) 0.74 6.94 -132.15 4 4 2 51 292.423 4 ↓

Analogs

19821502
19821502

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-ethyl-1-piperidyl]ethanamine (1R)-1-(2,3-dihydro-1,4-benzodio…

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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) 0.74 6.97 -34.88 3 4 1 49 291.415 4 ↓
Mid Mid (pH 6-8) 0.74 7.06 -132.39 4 4 2 51 292.423 4 ↓

Analogs

37877512
37877512
37877513
37877513

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Popular Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-ethyl-piperidin-4-amine 1-[2-(2,3-dihydro-1,4-benzodioxi…

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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) 2.21 5.84 -40.17 2 4 1 38 291.415 5 ↓
Lo Low (pH 4.5-6) 2.21 8.08 -110.66 3 4 2 40 292.423 5 ↓

Analogs

37877512
37877512
37877513
37877513

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Popular Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-piperidin-4-amine 1-[2-(2,3-dihydro-1,4-benzodioxi…

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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) 1.83 5 -41.4 2 4 1 38 277.388 4 ↓
Lo Low (pH 4.5-6) 1.83 7.23 -109.99 3 4 2 40 278.396 4 ↓

Parameters Provided:

ring.id = 25037
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 = 25037 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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