UCSF
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Analogs

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Popular Name: (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-amino-2-phenyl-propan-1-one (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-o…

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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 6.32 -38.1 3 4 1 51 288.415 2 ↓
Mid Mid (pH 6-8) 1.89 4 -7.66 2 4 0 50 287.407 2 ↓
Lo Low (pH 4.5-6) 1.89 6.52 -103.18 4 4 2 52 289.423 2 ↓

Analogs

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Popular Name: (2S)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-amino-2-phenyl-propan-1-one (2S)-1-[(9aR)-1,3,4,6,7,8,9,9a-o…

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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 6.3 -40.59 3 4 1 51 288.415 2 ↓
Mid Mid (pH 6-8) 1.89 4.11 -5.9 2 4 0 50 287.407 2 ↓
Lo Low (pH 4.5-6) 1.89 6.55 -109.6 4 4 2 52 289.423 2 ↓

Analogs

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Popular Name: 1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(3-aminophenyl)ethanone 1-[(9aR)-1,3,4,6,7,8,9,9a-octahy…

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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) 1.31 6.82 -44.59 3 4 1 51 274.388 2 ↓
Hi High (pH 8-9.5) 1.31 4.57 -9.55 2 4 0 50 273.38 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(3-aminophenyl)ethanone 1-[(9aS)-1,3,4,6,7,8,9,9a-octahy…

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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) 1.31 6.84 -44.69 3 4 1 51 274.388 2 ↓
Hi High (pH 8-9.5) 1.31 4.58 -9.58 2 4 0 50 273.38 2 ↓

Analogs

37009345
37009345
37009346
37009346

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Popular Name: (2S)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-2-phenyl-ethanone (2S)-1-[(9aR)-1,3,4,6,7,8,9,9a-o…

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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) 2.64 9.33 -42.31 1 3 1 25 293.818 2 ↓
Mid Mid (pH 6-8) 2.64 7.09 -7.79 0 3 0 24 292.81 2 ↓

Analogs

37009345
37009345
37009346
37009346

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-chloro-2-phenyl-ethanone (2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-o…

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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) 2.64 9.33 -43.59 1 3 1 25 293.818 2 ↓
Mid Mid (pH 6-8) 2.64 7.09 -8.19 0 3 0 24 292.81 2 ↓

Parameters Provided:

ring.id = 30514
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 = 30514 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=30514&filter.purchasability=annotated

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