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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-N-[(1R)-1-(1-propyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R)-1-(1-propyl-4-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) 2.56 9.91 -98.03 3 3 2 34 292.467 5 ↓
Hi High (pH 8-9.5) 2.56 9.05 -34.62 2 3 1 30 291.459 5 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(1-propyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S)-1-(1-propyl-4-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) 2.56 9.25 -98.77 3 3 2 34 292.467 5 ↓
Hi High (pH 8-9.5) 2.56 8.75 -34.85 2 3 1 30 291.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(1-propyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1R)-1-(1-propyl-4-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) 2.56 9.21 -98.62 3 3 2 34 292.467 5 ↓
Hi High (pH 8-9.5) 2.56 8.66 -35.41 2 3 1 30 291.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(1-propyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1S)-1-(1-propyl-4-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) 2.56 9.9 -98.1 3 3 2 34 292.467 5 ↓
Hi High (pH 8-9.5) 2.56 8.89 -36.98 2 3 1 30 291.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R)-1-(1-ethyl-4-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) 2.05 9.17 -96.56 3 3 2 34 278.44 4 ↓
Hi High (pH 8-9.5) 2.05 8.3 -33.97 2 3 1 30 277.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S)-1-(1-ethyl-4-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) 2.05 8.51 -97.33 3 3 2 34 278.44 4 ↓
Hi High (pH 8-9.5) 2.05 7.99 -34.16 2 3 1 30 277.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(1-ethyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1R)-1-(1-ethyl-4-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) 2.05 8.46 -97.22 3 3 2 34 278.44 4 ↓
Hi High (pH 8-9.5) 2.05 7.92 -34.73 2 3 1 30 277.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(1-ethyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1S)-1-(1-ethyl-4-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) 2.05 9.07 -96.68 3 3 2 34 278.44 4 ↓
Hi High (pH 8-9.5) 2.05 8.2 -34.7 2 3 1 30 277.432 4 ↓

Analogs

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Popular Name: (4R)-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1S)-1-(1-methyl-4-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) 1.68 7.86 -96.96 3 3 2 34 264.413 3 ↓
Hi High (pH 8-9.5) 1.68 7.35 -35.21 2 3 1 30 263.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(1-methyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4R)-N-[(1R)-1-(1-methyl-4-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) 1.68 8.51 -96.36 3 3 2 34 264.413 3 ↓
Hi High (pH 8-9.5) 1.68 7.65 -35.02 2 3 1 30 263.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(1-methyl-4-piperidyl)ethyl]-4,5,6,7-tetrahydrobenzofuran-4-amine (4S)-N-[(1S)-1-(1-methyl-4-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) 1.68 8.51 -96.38 3 3 2 34 264.413 3 ↓
Hi High (pH 8-9.5) 1.68 7.49 -37.28 2 3 1 30 263.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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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) 1.68 7.9 -97.94 3 3 2 34 264.413 3 ↓
Hi High (pH 8-9.5) 1.68 7.34 -34.97 2 3 1 30 263.405 3 ↓

Parameters Provided:

ring.id = 549391
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 = 549391 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=549391&filter.purchasability=annotated

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