UCSF
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Analogs

23358507
23358507
23358510
23358510

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Popular Name: (3S)-N-[4-(trifluoromethyl)cyclohexyl]quinuclidin-3-amine (3S)-N-[4-(trifluoromethyl)cyclo…

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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) 2.98 8.28 -113.39 3 2 2 21 278.362 3 ↓
Mid Mid (pH 6-8) 2.98 7.6 -34.46 2 2 1 16 277.354 3 ↓

Analogs

23358507
23358507
23358510
23358510

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Popular Name: (3R)-N-[4-(trifluoromethyl)cyclohexyl]quinuclidin-3-amine (3R)-N-[4-(trifluoromethyl)cyclo…

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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) 2.98 8.28 -113.34 3 2 2 21 278.362 3 ↓
Mid Mid (pH 6-8) 2.98 7.28 -36.26 2 2 1 16 277.354 3 ↓

Analogs

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Popular Name: (1R,2S)-2-[[(3S)-quinuclidin-3-yl]amino]cyclohexanecarbonitrile (1R,2S)-2-[[(3S)-quinuclidin-3-y…

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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) 2.31 6.26 -38.26 2 3 1 40 234.367 2 ↓
Mid Mid (pH 6-8) 2.31 7.1 -122.29 3 3 2 45 235.375 2 ↓

Analogs

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Popular Name: (1R,2R)-2-[[(3S)-quinuclidin-3-yl]amino]cyclohexanecarbonitrile (1R,2R)-2-[[(3S)-quinuclidin-3-y…

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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) 2.31 6.75 -32.56 2 3 1 40 234.367 2 ↓
Mid Mid (pH 6-8) 2.31 7.35 -109.03 3 3 2 45 235.375 2 ↓

Analogs

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Popular Name: (1S,2S)-2-[[(3S)-quinuclidin-3-yl]amino]cyclohexanecarbonitrile (1S,2S)-2-[[(3S)-quinuclidin-3-y…

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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) 2.31 6.36 -37.79 2 3 1 40 234.367 2 ↓
Mid Mid (pH 6-8) 2.31 7.39 -110.39 3 3 2 45 235.375 2 ↓

Analogs

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Popular Name: (1S,2R)-2-[[(3S)-quinuclidin-3-yl]amino]cyclohexanecarbonitrile (1S,2R)-2-[[(3S)-quinuclidin-3-y…

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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) 2.31 6.44 -42.17 2 3 1 40 234.367 2 ↓
Mid Mid (pH 6-8) 2.31 7.13 -122.04 3 3 2 45 235.375 2 ↓

Analogs

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Popular Name: (3S)-N-[(1S,3R)-3-methoxycyclohexyl]quinuclidin-3-amine (3S)-N-[(1S,3R)-3-methoxycyclohe…

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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) 1.89 5.14 -33.78 2 3 1 26 239.383 3 ↓
Mid Mid (pH 6-8) 1.89 6.14 -109.9 3 3 2 30 240.391 3 ↓

Analogs

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Popular Name: (3S)-N-[(1S,3S)-3-methoxycyclohexyl]quinuclidin-3-amine (3S)-N-[(1S,3S)-3-methoxycyclohe…

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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) 1.89 5.28 -31.82 2 3 1 26 239.383 3 ↓
Mid Mid (pH 6-8) 1.89 6.31 -103.6 3 3 2 30 240.391 3 ↓

Analogs

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Popular Name: (3S)-N-[(1R,3R)-3-methoxycyclohexyl]quinuclidin-3-amine (3S)-N-[(1R,3R)-3-methoxycyclohe…

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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) 1.89 5.51 -30.65 2 3 1 26 239.383 3 ↓
Mid Mid (pH 6-8) 1.89 6.28 -103.68 3 3 2 30 240.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,3S)-3-methoxycyclohexyl]quinuclidin-3-amine (3S)-N-[(1R,3S)-3-methoxycyclohe…

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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) 1.89 5.36 -33.67 2 3 1 26 239.383 3 ↓
Mid Mid (pH 6-8) 1.89 6.13 -110.08 3 3 2 30 240.391 3 ↓

Analogs

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Popular Name: (3S)-N-[(1S,2R)-2-methoxycyclohexyl]quinuclidin-3-amine (3S)-N-[(1S,2R)-2-methoxycyclohe…

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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) 2.12 5.36 -32.06 2 3 1 26 239.383 3 ↓
Mid Mid (pH 6-8) 2.12 6.44 -107.54 3 3 2 30 240.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S,2S)-2-methoxycyclohexyl]quinuclidin-3-amine (3S)-N-[(1S,2S)-2-methoxycyclohe…

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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) 2.12 5.31 -32.74 2 3 1 26 239.383 3 ↓
Mid Mid (pH 6-8) 2.12 6.29 -103.51 3 3 2 30 240.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,2R)-2-methoxycyclohexyl]quinuclidin-3-amine (3S)-N-[(1R,2R)-2-methoxycyclohe…

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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) 2.12 5.43 -30.28 2 3 1 26 239.383 3 ↓
Mid Mid (pH 6-8) 2.12 6.27 -101.8 3 3 2 30 240.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,2S)-2-methoxycyclohexyl]quinuclidin-3-amine (3S)-N-[(1R,2S)-2-methoxycyclohe…

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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) 2.12 5.56 -33.2 2 3 1 26 239.383 3 ↓
Mid Mid (pH 6-8) 2.12 6.39 -107.38 3 3 2 30 240.391 3 ↓

Parameters Provided:

ring.id = 146727
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 = 146727 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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