UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35894515
35894515
35894517
35894517
35894519
35894519
42909546
42909546
42909549
42909549

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Popular Name: (3S,6S)-1-benzyl-6-(4-ethylphenyl)-N-[(1S)-1-methylpropyl]piperidine-3-carboxamide (3S,6S)-1-benzyl-6-(4-ethylpheny…

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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) 5.33 14.15 -34.6 2 3 1 34 379.568 7 ↓
Hi High (pH 8-9.5) 5.33 12.77 -8.22 1 3 0 32 378.56 7 ↓

Analogs

35894517
35894517
35894519
35894519
35894513
35894513

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-1-benzyl-6-(4-ethylphenyl)-N-[(1S)-1-methylpropyl]piperidine-3-carboxamide (3S,6R)-1-benzyl-6-(4-ethylpheny…

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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) 5.33 13.95 -36.94 2 3 1 34 379.568 7 ↓
Hi High (pH 8-9.5) 5.33 12.04 -7.48 1 3 0 32 378.56 7 ↓

Analogs

35894519
35894519
35894513
35894513
35894515
35894515

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-1-benzyl-6-(4-ethylphenyl)-N-[(1S)-1-methylpropyl]piperidine-3-carboxamide (3R,6S)-1-benzyl-6-(4-ethylpheny…

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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) 5.33 13.95 -36.95 2 3 1 34 379.568 7 ↓
Hi High (pH 8-9.5) 5.33 12.04 -7.57 1 3 0 32 378.56 7 ↓

Analogs

35894513
35894513
35894515
35894515
35894517
35894517

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-1-benzyl-6-(4-ethylphenyl)-N-[(1S)-1-methylpropyl]piperidine-3-carboxamide (3R,6R)-1-benzyl-6-(4-ethylpheny…

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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) 5.33 14.15 -34.78 2 3 1 34 379.568 7 ↓
Hi High (pH 8-9.5) 5.33 12.77 -8.27 1 3 0 32 378.56 7 ↓

Analogs

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Popular Name: (3R,6R)-1-[(3-methoxyphenyl)methyl]-6-phenyl-piperidine-3-carboxylic (3R,6R)-1-[(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) 3.37 11.58 -39.93 1 4 0 54 325.408 5 ↓

Analogs

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Popular Name: (3S,6R)-1-[(3-methoxyphenyl)methyl]-6-phenyl-piperidine-3-carboxylic (3S,6R)-1-[(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) 3.37 11.57 -46.19 1 4 0 54 325.408 5 ↓

Analogs

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Popular Name: (3R,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-piperidine-3-carboxylic (3R,6R)-1-[(3,5-dimethoxyphenyl)…

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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) 3.38 10.89 -42.9 1 5 0 63 355.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-1-[(3,5-dimethoxyphenyl)methyl]-6-phenyl-piperidine-3-carboxylic (3S,6R)-1-[(3,5-dimethoxyphenyl)…

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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) 3.38 10.89 -45.52 1 5 0 63 355.434 6 ↓

Analogs

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Popular Name: (3R,6R)-1-[(3,4-dimethylphenyl)methyl]-6-phenyl-piperidine-3-carboxylic (3R,6R)-1-[(3,4-dimethylphenyl)m…

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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) 4.17 13.51 -39.84 1 3 0 45 323.436 4 ↓

Analogs

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Popular Name: (3S,6R)-1-[(3,4-dimethylphenyl)methyl]-6-phenyl-piperidine-3-carboxylic (3S,6R)-1-[(3,4-dimethylphenyl)m…

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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) 4.17 13.51 -42.58 1 3 0 45 323.436 4 ↓

Analogs

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Popular Name: (3S,6S)-6-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic (3S,6S)-6-(3,4-dimethoxyphenyl)-…

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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) 3.15 11.68 -45.86 1 5 0 63 373.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic (3S,6R)-6-(3,4-dimethoxyphenyl)-…

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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) 3.15 11.54 -51.97 1 5 0 63 373.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic (3R,6S)-6-(3,4-dimethoxyphenyl)-…

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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) 3.15 11.55 -52.59 1 5 0 63 373.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylic (3R,6R)-6-(3,4-dimethoxyphenyl)-…

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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) 3.15 11.52 -46.68 1 5 0 63 373.424 6 ↓

Parameters Provided:

ring.id = 42028
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 = 42028 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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