UCSF
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Analogs

19702077
19702077

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Popular Name: 4-[2-[(2R)-pyrrolidin-2-yl]ethyl]morpholine 4-[2-[(2R)-pyrrolidin-2-yl]ethyl…

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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) 0.63 1.69 -37.51 2 3 1 29 185.291 3 ↓
Mid Mid (pH 6-8) 0.63 3.99 -104.92 3 3 2 30 186.299 3 ↓

Analogs

19702077
19702077

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Popular Name: 4-[2-[(2S)-pyrrolidin-2-yl]ethyl]morpholine 4-[2-[(2S)-pyrrolidin-2-yl]ethyl…

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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) 0.63 1.73 -37.64 2 3 1 29 185.291 3 ↓
Mid Mid (pH 6-8) 0.63 3.99 -105.51 3 3 2 30 186.299 3 ↓

Analogs

34903838
34903838

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Popular Name: (6R)-2,2,6-trimethyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]morpholine (6R)-2,2,6-trimethyl-4-[2-[(2S)-…

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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) 1.81 4.09 -37.69 2 3 1 29 227.372 3 ↓
Mid Mid (pH 6-8) 1.81 6.05 -108.28 3 3 2 30 228.38 3 ↓

Analogs

34903838
34903838

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Popular Name: (6S)-2,2,6-trimethyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]morpholine (6S)-2,2,6-trimethyl-4-[2-[(2S)-…

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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) 1.81 4.09 -38.07 2 3 1 29 227.372 3 ↓
Mid Mid (pH 6-8) 1.81 6.06 -108.66 3 3 2 30 228.38 3 ↓

Analogs

20593529
20593529
20593530
20593530
20593531
20593531

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Popular Name: (2R,5R)-5-ethyl-2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]morpholine (2R,5R)-5-ethyl-2-methyl-4-[2-[(…

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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) 1.86 3.96 -38.22 2 3 1 29 227.372 4 ↓
Mid Mid (pH 6-8) 1.86 5.81 -105.65 3 3 2 30 228.38 4 ↓

Analogs

20593529
20593529
20593530
20593530
20593531
20593531

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-5-ethyl-2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]morpholine (2R,5S)-5-ethyl-2-methyl-4-[2-[(…

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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) 1.86 3.7 -37.9 2 3 1 29 227.372 4 ↓
Mid Mid (pH 6-8) 1.86 5.87 -106.23 3 3 2 30 228.38 4 ↓

Analogs

20593529
20593529
20593530
20593530
20593531
20593531

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-5-ethyl-2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]morpholine (2S,5R)-5-ethyl-2-methyl-4-[2-[(…

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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) 1.86 3.68 -38.25 2 3 1 29 227.372 4 ↓
Mid Mid (pH 6-8) 1.86 5.86 -106.37 3 3 2 30 228.38 4 ↓

Analogs

20593529
20593529
20593530
20593530
20593531
20593531

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-5-ethyl-2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]morpholine (2S,5S)-5-ethyl-2-methyl-4-[2-[(…

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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) 1.86 3.97 -37.68 2 3 1 29 227.372 4 ↓
Mid Mid (pH 6-8) 1.86 5.83 -105.95 3 3 2 30 228.38 4 ↓

Analogs

35776431
35776431
35776434
35776434
36326760
36326760
36326761
36326761
35775379
35775379

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Popular Name: 3,3-dimethyl-4-[2-[(2S)-pyrrolidin-2-yl]ethyl]morpholine 3,3-dimethyl-4-[2-[(2S)-pyrrolid…

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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) 1.44 2.68 -37.73 2 3 1 29 213.345 3 ↓
Mid Mid (pH 6-8) 1.44 4.79 -102.94 3 3 2 30 214.353 3 ↓

Analogs

35776431
35776431
35776434
35776434
36326760
36326760
36326761
36326761
35775379
35775379

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-4-[2-[(2R)-pyrrolidin-2-yl]ethyl]morpholine 3,3-dimethyl-4-[2-[(2R)-pyrrolid…

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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) 1.44 2.77 -38.03 2 3 1 29 213.345 3 ↓
Mid Mid (pH 6-8) 1.44 4.87 -103.5 3 3 2 30 214.353 3 ↓

Parameters Provided:

ring.id = 562480
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 = 562480 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=562480&filter.purchasability=annotated

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