UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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]-(7-amino-1H-indol-2-yl)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) 1.55 5.68 -45.32 4 5 1 67 285.371 1 ↓
Mid Mid (pH 6-8) 1.55 3.56 -8.82 3 5 0 65 284.363 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]-(7-amino-1H-indol-2-yl)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) 1.55 5.65 -45.06 4 5 1 67 285.371 1 ↓
Mid Mid (pH 6-8) 1.55 3.41 -8.79 3 5 0 65 284.363 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]-(5-amino-1H-indol-2-yl)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) 1.17 5.66 -44.96 4 5 1 67 285.371 1 ↓
Mid Mid (pH 6-8) 1.17 3.53 -9.17 3 5 0 65 284.363 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]-(5-amino-1H-indol-2-yl)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) 1.17 5.63 -44.64 4 5 1 67 285.371 1 ↓
Mid Mid (pH 6-8) 1.17 3.4 -9.23 3 5 0 65 284.363 1 ↓

Analogs

40673789
40673789
40673790
40673790
44442583
44442583
49095973
49095973
49095975
49095975

Draw Identity 99% 90% 80% 70%

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

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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) 2.12 7.8 -43.91 2 4 1 41 270.356 1 ↓
Mid Mid (pH 6-8) 2.12 5.66 -8.14 1 4 0 39 269.348 1 ↓

Analogs

40673789
40673789
40673790
40673790
44442583
44442583
49095973
49095973
49095975
49095975

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(1H-indol-2-yl)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) 2.12 7.76 -43.63 2 4 1 41 270.356 1 ↓
Mid Mid (pH 6-8) 2.12 5.53 -8.12 1 4 0 39 269.348 1 ↓

Parameters Provided:

ring.id = 285196
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 = 285196 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=285196&filter.purchasability=annotated

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