UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48579711
48579711
10339713
10339713
10339714
10339714

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Popular Name: 1-[(2S)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopropylamino)ethanone 1-[(2S)-2-(3-chlorophenyl)pyrrol…

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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) 2.45 8.49 -38.64 2 3 1 37 279.791 4 ↓
Hi High (pH 8-9.5) 2.45 7.18 -9.01 1 3 0 32 278.783 4 ↓

Analogs

48579711
48579711
10339713
10339713
10339714
10339714

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopropylamino)ethanone 1-[(2R)-2-(3-chlorophenyl)pyrrol…

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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) 2.45 8.49 -38.63 2 3 1 37 279.791 4 ↓
Hi High (pH 8-9.5) 2.45 7.19 -8.65 1 3 0 32 278.783 4 ↓

Analogs

49092530
49092530
49092533
49092533

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopropylamino)ethanone 1-[(2S)-2-(2-chlorophenyl)pyrrol…

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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) 2.43 8.36 -41.83 2 3 1 37 279.791 4 ↓
Hi High (pH 8-9.5) 2.43 7.06 -9.1 1 3 0 32 278.783 4 ↓

Analogs

49092530
49092530
49092533
49092533

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(cyclopropylamino)ethanone 1-[(2R)-2-(2-chlorophenyl)pyrrol…

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) 2.43 8.42 -41.76 2 3 1 37 279.791 4 ↓
Hi High (pH 8-9.5) 2.43 7.13 -9.69 1 3 0 32 278.783 4 ↓

Analogs

49092541
49092541
49092544
49092544

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Popular Name: 2-(cyclopropylamino)-1-[(2S)-2-(o-tolyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylamino)-1-[(2S)-2-(…

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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) 2.20 8.46 -39.98 2 3 1 37 259.373 4 ↓
Hi High (pH 8-9.5) 2.20 7.16 -9.55 1 3 0 32 258.365 4 ↓

Analogs

49092541
49092541
49092544
49092544

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylamino)-1-[(2R)-2-(o-tolyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylamino)-1-[(2R)-2-(…

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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) 2.20 8.48 -39.95 2 3 1 37 259.373 4 ↓
Hi High (pH 8-9.5) 2.20 7.2 -9.42 1 3 0 32 258.365 4 ↓

Analogs

48581413
48581413
48581416
48581416
49092554
49092554
49092557
49092557

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylamino)ethanone 1-[(2S)-2-(3-bromophenyl)pyrroli…

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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) 2.58 8.59 -38.57 2 3 1 37 324.242 4 ↓
Hi High (pH 8-9.5) 2.58 7.29 -8.91 1 3 0 32 323.234 4 ↓

Analogs

48581413
48581413
48581416
48581416
49092554
49092554
49092557
49092557

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylamino)ethanone 1-[(2R)-2-(3-bromophenyl)pyrroli…

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) 2.58 8.59 -38.54 2 3 1 37 324.242 4 ↓
Hi High (pH 8-9.5) 2.58 7.3 -8.58 1 3 0 32 323.234 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylamino)-1-[(2S)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylamino)-1-[(2S)-2-(…

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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) 3.08 8.94 -40.36 2 3 1 37 314.236 4 ↓
Hi High (pH 8-9.5) 3.08 7.65 -9.23 1 3 0 32 313.228 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylamino)-1-[(2R)-2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylamino)-1-[(2R)-2-(…

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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) 3.08 8.94 -40.36 2 3 1 37 314.236 4 ↓
Hi High (pH 8-9.5) 3.08 7.64 -8.94 1 3 0 32 313.228 4 ↓

Parameters Provided:

ring.id = 577397
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 = 577397 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=577397&filter.purchasability=annotated

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