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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]benzonitrile 2-[[(3R)-1-benzylpyrrolidin-3-yl…

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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) 3.72 9.89 -43.44 2 3 1 40 278.379 4 ↓

Analogs

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Popular Name: 2-[[(3S)-1-benzylpyrrolidin-3-yl]amino]benzonitrile 2-[[(3S)-1-benzylpyrrolidin-3-yl…

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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) 3.72 9.41 -47.07 2 3 1 40 278.379 4 ↓

Analogs

45652267
45652267
45652269
45652269

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Popular Name: 4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]benzonitrile 4-[[(3R)-1-benzylpyrrolidin-3-yl…

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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) 3.77 9.91 -51.44 2 3 1 40 278.379 4 ↓

Analogs

45652267
45652267
45652269
45652269

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]benzonitrile 4-[[(3S)-1-benzylpyrrolidin-3-yl…

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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) 3.77 9.79 -51.23 2 3 1 40 278.379 4 ↓

Analogs

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Popular Name: (3S)-1-benzyl-N-(4-chloro-3-fluoro-phenyl)pyrrolidin-3-amine (3S)-1-benzyl-N-(4-chloro-3-fluo…

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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) 4.78 10.09 -46.47 2 2 1 16 305.804 4 ↓

Analogs

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Popular Name: (3R)-1-benzyl-N-(4-chloro-3-fluoro-phenyl)pyrrolidin-3-amine (3R)-1-benzyl-N-(4-chloro-3-fluo…

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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) 4.78 9.93 -46.77 2 2 1 16 305.804 4 ↓

Analogs

20595805
20595805

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Popular Name: (3R)-1-benzyl-N-(5-bromo-2-methyl-phenyl)pyrrolidin-3-amine (3R)-1-benzyl-N-(5-bromo-2-methy…

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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) 5.20 10.75 -41 2 2 1 16 346.292 4 ↓

Analogs

20595805
20595805

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Popular Name: (3S)-1-benzyl-N-(5-bromo-2-methyl-phenyl)pyrrolidin-3-amine (3S)-1-benzyl-N-(5-bromo-2-methy…

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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) 5.20 10.91 -41.86 2 2 1 16 346.292 4 ↓

Analogs

45654242
45654242
45654244
45654244

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Popular Name: (3S)-1-benzyl-N-(2-chloro-4-iodo-phenyl)pyrrolidin-3-amine (3S)-1-benzyl-N-(2-chloro-4-iodo…

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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) 5.70 11.2 -42.26 2 2 1 16 413.71 4 ↓

Analogs

45654242
45654242
45654244
45654244

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-benzyl-N-(2-chloro-4-iodo-phenyl)pyrrolidin-3-amine (3R)-1-benzyl-N-(2-chloro-4-iodo…

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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) 5.70 11.04 -42.72 2 2 1 16 413.71 4 ↓

Analogs

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Popular Name: 4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-2-fluoro-phenol 4-[[(3S)-1-benzylpyrrolidin-3-yl…

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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) 3.88 6.73 -46.75 3 3 1 37 287.358 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-fluoro-phenol 4-[[(3R)-1-benzylpyrrolidin-3-yl…

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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) 3.88 6.57 -46.91 3 3 1 37 287.358 4 ↓

Parameters Provided:

ring.id = 71838
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 = 71838 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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