UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-[[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [2-[[(2R)-2-(3-pyridyl)pyrrolidi…

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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) 1.63 7.43 -110.73 4 3 2 45 269.392 4 ↓
Hi High (pH 8-9.5) 1.63 7.04 -35.95 3 3 1 43 268.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [2-[[(2S)-2-(3-pyridyl)pyrrolidi…

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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) 1.63 7.35 -113.64 4 3 2 45 269.392 4 ↓
Hi High (pH 8-9.5) 1.63 6.94 -37.91 3 3 1 43 268.384 4 ↓

Analogs

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Popular Name: [4-[[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [4-[[(2S)-2-(3-pyridyl)pyrrolidi…

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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) 1.67 7.4 -93.1 4 3 2 45 269.392 4 ↓
Hi High (pH 8-9.5) 1.67 6.99 -36.92 3 3 1 43 268.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [4-[[(2R)-2-(3-pyridyl)pyrrolidi…

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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) 1.67 7.38 -93 4 3 2 45 269.392 4 ↓
Hi High (pH 8-9.5) 1.67 6.97 -36.03 3 3 1 43 268.384 4 ↓

Analogs

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Popular Name: [3-fluoro-4-[[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [3-fluoro-4-[[(2S)-2-(3-pyridyl)…

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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) 1.77 7.52 -94.81 4 3 2 45 287.382 4 ↓
Hi High (pH 8-9.5) 1.77 7.12 -36.79 3 3 1 43 286.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-fluoro-4-[[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [3-fluoro-4-[[(2R)-2-(3-pyridyl)…

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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) 1.77 7.47 -96.7 4 3 2 45 287.382 4 ↓
Hi High (pH 8-9.5) 1.77 7.06 -37.14 3 3 1 43 286.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-fluoro-3-[[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [4-fluoro-3-[[(2S)-2-(3-pyridyl)…

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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) 1.77 7.51 -104.95 4 3 2 45 287.382 4 ↓
Hi High (pH 8-9.5) 1.77 7.11 -36.47 3 3 1 43 286.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-fluoro-3-[[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [4-fluoro-3-[[(2R)-2-(3-pyridyl)…

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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) 1.77 6.9 -103.94 4 3 2 45 287.382 4 ↓
Hi High (pH 8-9.5) 1.77 6.5 -35.46 3 3 1 43 286.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [3-[[(2R)-2-(3-pyridyl)pyrrolidi…

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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) 1.65 7.37 -97.11 4 3 2 45 269.392 4 ↓
Hi High (pH 8-9.5) 1.65 6.96 -35.74 3 3 1 43 268.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-[[(2S)-2-(3-pyridyl)pyrrolidin-1-yl]methyl]phenyl]methanamine [3-[[(2S)-2-(3-pyridyl)pyrrolidi…

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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) 1.65 7.35 -103.72 4 3 2 45 269.392 4 ↓
Hi High (pH 8-9.5) 1.65 6.95 -34.5 3 3 1 43 268.384 4 ↓

Analogs

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Popular Name: (3R)-3-phenyl-3-[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]propan-1-amine (3R)-3-phenyl-3-[(2R)-2-(3-pyrid…

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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) 1.75 5.8 -47.19 3 3 1 44 282.411 5 ↓
Mid Mid (pH 6-8) 1.75 7.47 -112.95 4 3 2 45 283.419 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-phenyl-3-[(2R)-2-(3-pyridyl)pyrrolidin-1-yl]propan-1-amine (3S)-3-phenyl-3-[(2R)-2-(3-pyrid…

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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) 1.75 6.25 -46.49 3 3 1 44 282.411 5 ↓
Mid Mid (pH 6-8) 1.75 7.77 -110.79 4 3 2 45 283.419 5 ↓

Parameters Provided:

ring.id = 62762
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 = 62762 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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