UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3-aminophenyl)-1-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]ethanone 2-(3-aminophenyl)-1-[(3S)-3-pyrr…

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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) 1.34 7.45 -38.41 3 4 1 51 288.415 3 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-1-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]ethanone 2-(3-aminophenyl)-1-[(3R)-3-pyrr…

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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) 1.34 7.48 -38.41 3 4 1 51 288.415 3 ↓

Analogs

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Popular Name: 2-(4-nitrophenyl)-1-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]ethanone 2-(4-nitrophenyl)-1-[(3S)-3-pyrr…

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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) 2.25 10.3 -45.44 1 6 1 71 318.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]ethanone 2-(4-nitrophenyl)-1-[(3R)-3-pyrr…

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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) 2.25 10.33 -45.34 1 6 1 71 318.397 4 ↓

Analogs

22177268
22177268
22177270
22177270

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aminophenyl)-1-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]ethanone 2-(4-aminophenyl)-1-[(3S)-3-pyrr…

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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) 1.37 7.46 -38.01 3 4 1 51 288.415 3 ↓

Analogs

22177268
22177268
22177270
22177270

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aminophenyl)-1-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]ethanone 2-(4-aminophenyl)-1-[(3R)-3-pyrr…

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) 1.37 7.49 -37.93 3 4 1 51 288.415 3 ↓

Analogs

40504985
40504985
40505409
40505409
34679318
34679318
34679319
34679319
34332541
34332541

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Popular Name: (2S)-2-amino-2-phenyl-1-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]ethanone (2S)-2-amino-2-phenyl-1-[(3S)-3-…

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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) -0.40 6.32 -36.54 3 4 1 51 288.415 3 ↓
Mid Mid (pH 6-8) -0.40 6.67 -91.25 4 4 2 52 289.423 3 ↓

Analogs

40504985
40504985
40505409
40505409
34679318
34679318
34679319
34679319
34332541
34332541

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-phenyl-1-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]ethanone (2R)-2-amino-2-phenyl-1-[(3S)-3-…

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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) -0.40 6.24 -37.27 3 4 1 51 288.415 3 ↓
Mid Mid (pH 6-8) -0.40 6.57 -92.63 4 4 2 52 289.423 3 ↓

Analogs

40504985
40504985
40505409
40505409
34679318
34679318
34679319
34679319
34332541
34332541

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-2-phenyl-1-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]ethanone (2S)-2-amino-2-phenyl-1-[(3R)-3-…

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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) -0.40 6.33 -37.01 3 4 1 51 288.415 3 ↓
Mid Mid (pH 6-8) -0.40 6.65 -92.71 4 4 2 52 289.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-2-phenyl-1-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]ethanone (2R)-2-amino-2-phenyl-1-[(3R)-3-…

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) -0.40 6.4 -36.55 3 4 1 51 288.415 3 ↓
Mid Mid (pH 6-8) -0.40 6.73 -90.78 4 4 2 52 289.423 3 ↓

Analogs

37009345
37009345
37009346
37009346

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Popular Name: (2S)-2-chloro-2-phenyl-1-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]ethanone (2S)-2-chloro-2-phenyl-1-[(3S)-3…

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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) 2.67 9.96 -46.36 1 3 1 25 307.845 3 ↓

Analogs

37009345
37009345
37009346
37009346

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-2-phenyl-1-[(3S)-3-pyrrolidin-1-yl-1-piperidyl]ethanone (2R)-2-chloro-2-phenyl-1-[(3S)-3…

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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) 2.67 9.98 -38.11 1 3 1 25 307.845 3 ↓

Analogs

37009345
37009345
37009346
37009346

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-2-phenyl-1-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]ethanone (2S)-2-chloro-2-phenyl-1-[(3R)-3…

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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) 2.67 10 -38.11 1 3 1 25 307.845 3 ↓

Analogs

37009345
37009345
37009346
37009346

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-2-phenyl-1-[(3R)-3-pyrrolidin-1-yl-1-piperidyl]ethanone (2R)-2-chloro-2-phenyl-1-[(3R)-3…

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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) 2.67 9.99 -45.64 1 3 1 25 307.845 3 ↓

Parameters Provided:

ring.id = 36121
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 = 36121 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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