UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(1S)-1-methyl-2-(1-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1S)-1-methyl-2-(1-piper…

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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) 2.45 8.51 -35.06 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.45 9.3 -118.94 3 2 2 21 280.481 4 ↓
Mid Mid (pH 6-8) 2.45 7.54 -34.42 2 2 1 20 279.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-methyl-2-(1-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(1R)-1-methyl-2-(1-piper…

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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) 2.45 8.93 -32.62 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.45 9.96 -116.95 3 2 2 21 280.481 4 ↓
Mid Mid (pH 6-8) 2.45 8.1 -33.9 2 2 1 20 279.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-methyl-2-(1-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1S)-1-methyl-2-(1-piper…

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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) 2.45 8.71 -35.71 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.45 9.66 -115.7 3 2 2 21 280.481 4 ↓
Mid Mid (pH 6-8) 2.45 7.84 -36.71 2 2 1 20 279.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-methyl-2-(1-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(1R)-1-methyl-2-(1-piper…

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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) 2.45 8.62 -37.33 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.45 7.55 -34.37 2 2 1 20 279.473 4 ↓
Mid Mid (pH 6-8) 2.45 9.36 -118.88 3 2 2 21 280.481 4 ↓

Analogs

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Popular Name: (4R)-N-[(2S)-2-(1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2S)-2-(1-piperidyl)prop…

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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) 2.45 8.5 -31.52 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.45 9.7 -120.25 3 2 2 21 280.481 4 ↓
Mid Mid (pH 6-8) 2.45 7.97 -36.59 2 2 1 20 279.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(2R)-2-(1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(2R)-2-(1-piperidyl)prop…

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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) 2.45 8.65 -31.19 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.45 9.75 -119.58 3 2 2 21 280.481 4 ↓
Mid Mid (pH 6-8) 2.45 7.76 -37.44 2 2 1 20 279.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2S)-2-(1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2S)-2-(1-piperidyl)prop…

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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) 2.45 8.59 -33.36 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.45 9.69 -119.65 3 2 2 21 280.481 4 ↓
Mid Mid (pH 6-8) 2.45 7.93 -37.26 2 2 1 20 279.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(2R)-2-(1-piperidyl)propyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(2R)-2-(1-piperidyl)prop…

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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) 2.45 8.7 -31.92 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.45 9.7 -120.39 3 2 2 21 280.481 4 ↓
Mid Mid (pH 6-8) 2.45 7.85 -36.8 2 2 1 20 279.473 4 ↓

Analogs

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Popular Name: (4R)-N-[2-(4-methyl-1-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(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) 2.37 8.55 -35.83 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.37 9.73 -122.89 3 2 2 21 280.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[2-(4-methyl-1-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(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) 2.37 8.67 -36.05 2 2 1 16 279.473 4 ↓
Mid Mid (pH 6-8) 2.37 9.72 -122.86 3 2 2 21 280.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[2-(1-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[2-(1-piperidyl)ethyl]-4,…

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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) 2.12 8.06 -35.15 2 2 1 16 265.446 4 ↓
Mid Mid (pH 6-8) 2.12 9.11 -120.82 3 2 2 21 266.454 4 ↓
Mid Mid (pH 6-8) 2.12 6.9 -39.17 2 2 1 20 265.446 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[2-(1-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[2-(1-piperidyl)ethyl]-4,…

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) 2.12 7.93 -34.82 2 2 1 16 265.446 4 ↓
Mid Mid (pH 6-8) 2.12 9.11 -120.81 3 2 2 21 266.454 4 ↓
Mid Mid (pH 6-8) 2.12 6.9 -39.17 2 2 1 20 265.446 4 ↓

Parameters Provided:

ring.id = 210719
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 = 210719 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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