UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12003331
12003331
12304118
12304118
12304119
12304119

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Popular Name: (3R)-1-[1-(cyclopropanecarbonyl)-4-piperidyl]-N-isobutyl-N-methyl-piperidine-3-carboxamide (3R)-1-[1-(cyclopropanecarbonyl)…

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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 0.5 -50.91 1 5 1 45 350.527 5 ↓

Analogs

12304118
12304118
12304119
12304119
12003326
12003326

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[1-(cyclopropanecarbonyl)-4-piperidyl]-N-isobutyl-N-methyl-piperidine-3-carboxamide (3S)-1-[1-(cyclopropanecarbonyl)…

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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 0.49 -46.95 1 5 1 45 350.527 5 ↓

Analogs

12023882
12023882
12711342
12711342
12711346
12711346
14954848
14954848
14954852
14954852

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[1-(cyclopropanecarbonyl)-4-piperidyl]-N,N-diethyl-piperidine-3-carboxamide (3R)-1-[1-(cyclopropanecarbonyl)…

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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) 1.83 0.55 -47.86 1 5 1 45 336.5 5 ↓

Analogs

12711342
12711342
12711346
12711346
14954848
14954848
14954852
14954852
12023877
12023877

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[1-(cyclopropanecarbonyl)-4-piperidyl]-N,N-diethyl-piperidine-3-carboxamide (3S)-1-[1-(cyclopropanecarbonyl)…

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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) 1.83 0.59 -49.91 1 5 1 45 336.5 5 ↓

Analogs

12430215
12430215
12430216
12430216
37821221
37821221

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[1-(cyclopropanecarbonyl)-4-piperidyl]-N-isopentyl-N-methyl-piperidine-3-carboxamide (3R)-1-[1-(cyclopropanecarbonyl)…

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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) 2.73 0.64 -49.49 1 5 1 45 364.554 6 ↓

Analogs

12430215
12430215
12430216
12430216
37821221
37821221

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[1-(cyclopropanecarbonyl)-4-piperidyl]-N-isopentyl-N-methyl-piperidine-3-carboxamide (3S)-1-[1-(cyclopropanecarbonyl)…

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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) 2.73 0.79 -46.92 1 5 1 45 364.554 6 ↓

Analogs

61721471
61721471
61721472
61721472
61721473
61721473
61721474
61721474
34926418
34926418

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-(1-piperidyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[4-(1-piperidyl)piperi…

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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 8.59 -62.52 1 5 0 65 280.368 3 ↓
Lo Low (pH 4.5-6) 1.34 6.67 -48.99 2 5 1 62 281.376 3 ↓

Analogs

61721471
61721471
61721472
61721472
61721473
61721473
61721474
61721474
34926418
34926418

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-(1-piperidyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[4-(1-piperidyl)piperi…

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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 8.69 -71.67 1 5 0 65 280.368 3 ↓
Lo Low (pH 4.5-6) 1.34 6.7 -43.79 2 5 1 62 281.376 3 ↓

Analogs

61721471
61721471
61721472
61721472
61721473
61721473
61721474
61721474
34926418
34926418

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[4-(1-piperidyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1R,2R)-2-[4-(1-piperidyl)piperi…

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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 8.71 -70.42 1 5 0 65 280.368 3 ↓
Lo Low (pH 4.5-6) 1.34 6.72 -42.78 2 5 1 62 281.376 3 ↓

Analogs

61721471
61721471
61721472
61721472
61721473
61721473
61721474
61721474
34926418
34926418

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[4-(1-piperidyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1R,2S)-2-[4-(1-piperidyl)piperi…

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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 8.62 -69.1 1 5 0 65 280.368 3 ↓
Lo Low (pH 4.5-6) 1.34 6.67 -49.39 2 5 1 62 281.376 3 ↓

Parameters Provided:

ring.id = 71501
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 = 71501 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=71501&filter.purchasability=annotated

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