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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-methyl-piperidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-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) 2.08 5.39 -37.74 3 2 1 31 247.387 1 ↓
Hi High (pH 8-9.5) 2.08 4.71 -2.79 2 2 0 29 246.379 1 ↓
Lo Low (pH 4.5-6) 2.08 7.17 -116.24 4 2 2 32 248.395 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-methyl-piperidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-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) 2.08 4.88 -39.88 3 2 1 31 247.387 1 ↓
Hi High (pH 8-9.5) 2.08 4.68 -3.74 2 2 0 29 246.379 1 ↓
Lo Low (pH 4.5-6) 2.08 6.91 -110.98 4 2 2 32 248.395 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-ethyl-piperidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-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) 2.46 6.15 -37.9 3 2 1 31 261.414 2 ↓
Mid Mid (pH 6-8) 2.46 5.47 -2.58 2 2 0 29 260.406 2 ↓
Mid Mid (pH 6-8) 2.46 7.44 -30.24 3 2 1 30 261.414 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-ethyl-piperidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-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) 2.46 5.65 -40.01 3 2 1 31 261.414 2 ↓
Mid Mid (pH 6-8) 2.46 5.44 -3.52 2 2 0 29 260.406 2 ↓
Mid Mid (pH 6-8) 2.46 7.33 -34.59 3 2 1 30 261.414 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-propyl-piperidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-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) 2.96 6.89 -38.28 3 2 1 31 275.441 3 ↓
Hi High (pH 8-9.5) 2.96 6.22 -2.45 2 2 0 29 274.433 3 ↓
Mid Mid (pH 6-8) 2.96 8.18 -30.65 3 2 1 30 275.441 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-propyl-piperidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-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) 2.96 6.39 -40.02 3 2 1 31 275.441 3 ↓
Hi High (pH 8-9.5) 2.96 6.19 -3.43 2 2 0 29 274.433 3 ↓
Mid Mid (pH 6-8) 2.96 8.08 -35.09 3 2 1 30 275.441 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-isopropyl-piperidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-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) 2.76 6.5 -38.32 3 2 1 31 275.441 2 ↓
Hi High (pH 8-9.5) 2.76 5.84 -2.35 2 2 0 29 274.433 2 ↓
Mid Mid (pH 6-8) 2.76 8.11 -114.03 4 2 2 32 276.449 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-isopropyl-piperidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-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) 2.76 5.95 -40.01 3 2 1 31 275.441 2 ↓
Hi High (pH 8-9.5) 2.76 5.71 -3.3 2 2 0 29 274.433 2 ↓
Mid Mid (pH 6-8) 2.76 7.8 -109.1 4 2 2 32 276.449 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-tert-butyl-piperidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-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) 3.27 6.33 -40.17 3 2 1 31 289.468 2 ↓
Hi High (pH 8-9.5) 3.27 5.69 -2.26 2 2 0 29 288.46 2 ↓
Mid Mid (pH 6-8) 3.27 8.03 -114.08 4 2 2 32 290.476 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-tert-butyl-piperidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-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) 3.27 5.44 -40.66 3 2 1 31 289.468 2 ↓
Hi High (pH 8-9.5) 3.27 5.15 -2.89 2 2 0 29 288.46 2 ↓
Mid Mid (pH 6-8) 3.27 7.37 -109.37 4 2 2 32 290.476 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-isobutyl-piperidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-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) 3.21 7.74 -38.59 3 2 1 31 289.468 3 ↓
Hi High (pH 8-9.5) 3.21 7.1 -2.22 2 2 0 29 288.46 3 ↓
Mid Mid (pH 6-8) 3.21 8.85 -29.91 3 2 1 30 289.468 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-isobutyl-piperidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-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) 3.21 7.24 -40.28 3 2 1 31 289.468 3 ↓
Hi High (pH 8-9.5) 3.21 7.07 -3.25 2 2 0 29 288.46 3 ↓
Mid Mid (pH 6-8) 3.21 8.74 -34.09 3 2 1 30 289.468 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-(benzothiophen-3-yl)-1-(2-methoxyethyl)piperidin-3-amine (2S,3S)-2-(benzothiophen-3-yl)-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) 2.07 5.27 -36.56 3 3 1 40 291.44 4 ↓
Hi High (pH 8-9.5) 2.07 4.59 -3.54 2 3 0 38 290.432 4 ↓
Lo Low (pH 4.5-6) 2.07 6.97 -111.93 4 3 2 41 292.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-(benzothiophen-3-yl)-1-(2-methoxyethyl)piperidin-3-amine (2S,3R)-2-(benzothiophen-3-yl)-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) 2.07 4.77 -41.09 3 3 1 40 291.44 4 ↓
Hi High (pH 8-9.5) 2.07 4.56 -4.71 2 3 0 38 290.432 4 ↓
Lo Low (pH 4.5-6) 2.07 6.7 -110.2 4 3 2 41 292.448 4 ↓

Parameters Provided:

ring.id = 532132
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 = 532132 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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