UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11838936
11838936
42168091
42168091
42168093
42168093

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Popular Name: (5R)-1-butyl-5-[2-(m-tolylmethylamino)ethyl]pyrrolidin-2-one (5R)-1-butyl-5-[2-(m-tolylmethyl…

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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) 3.37 -0.01 -57.97 2 3 1 37 289.443 8 ↓

Analogs

42168091
42168091
42168093
42168093
11838935
11838935

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Popular Name: (5S)-1-butyl-5-[2-(m-tolylmethylamino)ethyl]pyrrolidin-2-one (5S)-1-butyl-5-[2-(m-tolylmethyl…

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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) 3.37 0.09 -54.96 2 3 1 37 289.443 8 ↓

Analogs

12001312
12001312

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Popular Name: (5R)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(3-isopropoxypropyl)pyrrolidin-2-one (5R)-5-[2-[(2-fluorophenyl)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) 2.62 -0.04 -55.77 2 4 1 46 337.459 10 ↓

Analogs

12001304
12001304

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Popular Name: (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-(3-isopropoxypropyl)pyrrolidin-2-one (5S)-5-[2-[(2-fluorophenyl)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) 2.62 0.04 -55.43 2 4 1 46 337.459 10 ↓

Analogs

12035588
12035588
42165656
42165656
42165657
42165657

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Popular Name: (5R)-1-butyl-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one (5R)-1-butyl-5-[2-[(4-fluorophen…

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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) 3.11 0.53 -61.34 2 3 1 37 293.406 8 ↓

Analogs

42165656
42165656
42165657
42165657
12035586
12035586

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Popular Name: (5S)-1-butyl-5-[2-[(4-fluorophenyl)methylamino]ethyl]pyrrolidin-2-one (5S)-1-butyl-5-[2-[(4-fluorophen…

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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) 3.11 0.64 -64.05 2 3 1 37 293.406 8 ↓

Analogs

12035859
12035859

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Popular Name: (5R)-5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one (5R)-5-[2-[(3-fluorophenyl)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) 2.17 -0.18 -62.6 2 3 1 37 311.446 8 ↓

Analogs

12035856
12035856

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Popular Name: (5S)-5-[2-[(3-fluorophenyl)methylamino]ethyl]-1-(2-methylsulfanylethyl)pyrrolidin-2-one (5S)-5-[2-[(3-fluorophenyl)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) 2.17 -0.27 -63.24 2 3 1 37 311.446 8 ↓

Analogs

12036917
12036917

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Popular Name: (5S)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one (5S)-5-[2-[(3-methoxyphenyl)meth…

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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) 2.34 -0.7 -58.82 2 4 1 46 337.509 10 ↓

Analogs

12036912
12036912

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Popular Name: (5R)-5-[2-[(3-methoxyphenyl)methylamino]ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one (5R)-5-[2-[(3-methoxyphenyl)meth…

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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) 2.34 -0.69 -59.89 2 4 1 46 337.509 10 ↓

Analogs

12039858
12039858
12039864
12039864
12039867
12039867

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Popular Name: (5R)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(2R)-2-hydroxybutyl]pyrrolidin-2-one (5R)-5-[2-[(4-fluorophenyl)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) 1.91 -2.01 -65.17 3 4 1 57 309.405 8 ↓

Analogs

12039864
12039864
12039867
12039867
12039854
12039854

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Popular Name: (5R)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-hydroxybutyl]pyrrolidin-2-one (5R)-5-[2-[(4-fluorophenyl)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) 1.91 -1.89 -62.53 3 4 1 57 309.405 8 ↓

Analogs

12039867
12039867
12039854
12039854
12039858
12039858

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(2R)-2-hydroxybutyl]pyrrolidin-2-one (5S)-5-[2-[(4-fluorophenyl)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) 1.91 -2.14 -64.17 3 4 1 57 309.405 8 ↓

Analogs

12039854
12039854
12039858
12039858
12039864
12039864

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(2S)-2-hydroxybutyl]pyrrolidin-2-one (5S)-5-[2-[(4-fluorophenyl)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) 1.91 -2.06 -64.56 3 4 1 57 309.405 8 ↓

Analogs

12041078
12041078
42165670
42165670
42165671
42165671

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Popular Name: (5R)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-isopentyl-pyrrolidin-2-one (5R)-5-[2-[(2-fluorophenyl)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) 3.28 0.82 -53.55 2 3 1 37 307.433 8 ↓

Analogs

42165670
42165670
42165671
42165671
12041073
12041073

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Popular Name: (5S)-5-[2-[(2-fluorophenyl)methylamino]ethyl]-1-isopentyl-pyrrolidin-2-one (5S)-5-[2-[(2-fluorophenyl)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) 3.28 0.91 -54.97 2 3 1 37 307.433 8 ↓

Parameters Provided:

ring.id = 57966
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 = 57966 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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