UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37846498
37846498
37846499
37846499

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Popular Name: (2S)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methoxyphenyl)butan-2-amine (2S)-N-[[(2R)-1-ethylpyrrolidin-…

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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) 3.60 8.18 -39.67 2 3 1 29 291.459 8 ↓
Mid Mid (pH 6-8) 3.60 9.03 -33.42 2 3 1 26 291.459 8 ↓
Mid Mid (pH 6-8) 3.60 9.98 -121.4 3 3 2 30 292.467 8 ↓

Analogs

37846498
37846498
37846499
37846499

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methoxyphenyl)butan-2-amine (2S)-N-[[(2S)-1-ethylpyrrolidin-…

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) 3.60 8.21 -40.5 2 3 1 29 291.459 8 ↓
Mid Mid (pH 6-8) 3.60 8.98 -33.59 2 3 1 26 291.459 8 ↓
Mid Mid (pH 6-8) 3.60 10.01 -120.41 3 3 2 30 292.467 8 ↓

Analogs

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Popular Name: (2S)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-4-phenyl-pentan-2-amine (2S)-N-[[(2R)-1-ethylpyrrolidin-…

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) 4.27 9.69 -34.99 2 2 1 20 289.487 7 ↓
Mid Mid (pH 6-8) 4.27 11.29 -31.16 2 2 1 16 289.487 7 ↓
Mid Mid (pH 6-8) 4.27 11.49 -114.06 3 2 2 21 290.495 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methyl-4-phenyl-pentan-2-amine (2S)-N-[[(2S)-1-ethylpyrrolidin-…

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) 4.27 9.72 -35.61 2 2 1 20 289.487 7 ↓
Mid Mid (pH 6-8) 4.27 11.33 -32.44 2 2 1 16 289.487 7 ↓
Mid Mid (pH 6-8) 4.27 11.53 -114.82 3 2 2 21 290.495 7 ↓

Parameters Provided:

ring.id = 548156
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 = 548156 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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