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Analogs

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Popular Name: [(3R)-1-[(3S)-quinuclidin-3-yl]pyrrolidin-3-yl]methanamine [(3R)-1-[(3S)-quinuclidin-3-yl]p…

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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) 0.30 3.06 -84.75 4 3 2 35 211.353 2 ↓

Analogs

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Popular Name: (3R)-1-[(3R)-3-(aminomethyl)quinuclidin-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(3R)-3-(aminomethyl)quin…

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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) 0.02 0.78 -108.89 4 4 2 39 254.422 3 ↓
Hi High (pH 8-9.5) 0.02 -2.49 -43.02 3 4 1 37 253.414 3 ↓
Mid Mid (pH 6-8) 0.02 3.19 -191.44 5 4 3 40 255.43 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-3-(aminomethyl)quinuclidin-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(3R)-3-(aminomethyl)quin…

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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) 0.02 0.76 -111.59 4 4 2 39 254.422 3 ↓
Hi High (pH 8-9.5) 0.02 -1.63 -44.34 3 4 1 37 253.414 3 ↓
Mid Mid (pH 6-8) 0.02 3.19 -197.25 5 4 3 40 255.43 3 ↓

Analogs

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Popular Name: (3R)-1-[(3R)-3-(aminomethyl)quinuclidin-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[(3R)-3-(aminomethyl)quin…

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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) 0.77 1.77 -93.69 4 4 2 39 282.476 5 ↓
Hi High (pH 8-9.5) 0.77 -1.38 -43.82 3 4 1 37 281.468 5 ↓
Mid Mid (pH 6-8) 0.77 4.21 -181.3 5 4 3 40 283.484 5 ↓

Analogs

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Popular Name: (3S)-1-[(3R)-3-(aminomethyl)quinuclidin-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[(3R)-3-(aminomethyl)quin…

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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) 0.77 2.74 -107.22 4 4 2 39 282.476 5 ↓
Hi High (pH 8-9.5) 0.77 0.57 -43.6 3 4 1 37 281.468 5 ↓
Mid Mid (pH 6-8) 0.77 5.15 -192.83 5 4 3 40 283.484 5 ↓

Analogs

45650381
45650381
45650382
45650382
45651064
45651064
45651068
45651068
45651070
45651070

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Popular Name: (3R)-N-propyl-1-[(3S)-quinuclidin-3-yl]pyrrolidin-3-amine (3R)-N-propyl-1-[(3S)-quinuclidi…

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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) 1.78 5.73 -88.5 3 3 2 24 239.407 4 ↓

Analogs

45650381
45650381
45650382
45650382

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-propyl-1-[(3S)-quinuclidin-3-yl]pyrrolidin-3-amine (3S)-N-propyl-1-[(3S)-quinuclidi…

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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) 1.78 5.74 -83.66 3 3 2 24 239.407 4 ↓

Analogs

45650381
45650381
45650382
45650382
45651064
45651064
45651068
45651068
45651070
45651070

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Popular Name: (3R)-N-ethyl-1-[(3S)-quinuclidin-3-yl]pyrrolidin-3-amine (3R)-N-ethyl-1-[(3S)-quinuclidin…

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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) 1.27 4.97 -86.93 3 3 2 24 225.38 3 ↓

Analogs

45650381
45650381
45650382
45650382
45651064
45651064
45651068
45651068
45651070
45651070

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-ethyl-1-[(3S)-quinuclidin-3-yl]pyrrolidin-3-amine (3S)-N-ethyl-1-[(3S)-quinuclidin…

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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) 1.27 4.98 -82.23 3 3 2 24 225.38 3 ↓

Analogs

45650381
45650381
45650382
45650382
45651064
45651064
45651068
45651068
45651070
45651070

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-1-[(3S)-quinuclidin-3-yl]pyrrolidin-3-amine (3R)-N-methyl-1-[(3S)-quinuclidi…

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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) 0.90 4.19 -82.89 3 3 2 24 211.353 2 ↓

Analogs

45650381
45650381
45650382
45650382
45651064
45651064
45651068
45651068
45651070
45651070

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-1-[(3S)-quinuclidin-3-yl]pyrrolidin-3-amine (3S)-N-methyl-1-[(3S)-quinuclidi…

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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) 0.90 4.15 -87.22 3 3 2 24 211.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-quinuclidin-3-yl]pyrrolidin-3-amine (3S)-1-[(3S)-quinuclidin-3-yl]py…

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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) -0.01 2.36 -86.95 4 3 2 35 197.326 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3R)-quinuclidin-3-yl]pyrrolidin-3-amine (3S)-1-[(3R)-quinuclidin-3-yl]py…

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) -0.01 2.36 -91.68 4 3 2 35 197.326 1 ↓

Parameters Provided:

ring.id = 46399
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 = 46399 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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