UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-methyl-4-piperidyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.40 5.37 -91.12 3 4 2 41 253.39 1 ↓
Mid Mid (pH 6-8) 0.40 3.25 -40.19 2 4 1 40 252.382 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-methyl-4-piperidyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.40 5.29 -93.68 3 4 2 41 253.39 1 ↓
Mid Mid (pH 6-8) 0.40 3.02 -40.6 2 4 1 40 252.382 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-ethyl-4-piperidyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.73 5.83 -91.52 3 4 2 41 267.417 2 ↓
Mid Mid (pH 6-8) 0.73 3.7 -41.47 2 4 1 40 266.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-ethyl-4-piperidyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.73 5.87 -92.19 3 4 2 41 267.417 2 ↓
Mid Mid (pH 6-8) 0.73 3.62 -40.79 2 4 1 40 266.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-propyl-4-piperidyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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) 1.29 6.59 -92.13 3 4 2 41 281.444 3 ↓
Mid Mid (pH 6-8) 1.29 4.46 -41.69 2 4 1 40 280.436 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-propyl-4-piperidyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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) 1.29 6.64 -92.84 3 4 2 41 281.444 3 ↓
Mid Mid (pH 6-8) 1.29 4.38 -40.96 2 4 1 40 280.436 3 ↓

Parameters Provided:

ring.id = 287321
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 = 287321 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=287321&filter.purchasability=annotated

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