UCSF
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Analogs

34658776
34658776

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-methylpyrazin-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) 0.41 5.18 -39.5 1 5 1 51 247.322 1 ↓
Mid Mid (pH 6-8) 0.41 3 -8.62 0 5 0 49 246.314 1 ↓

Analogs

34658776
34658776

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-methylpyrazin-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) 0.41 5.13 -39.36 1 5 1 51 247.322 1 ↓
Mid Mid (pH 6-8) 0.41 2.91 -8.5 0 5 0 49 246.314 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]-(3-aminopyrazin-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) -0.20 2.56 -41.03 3 6 1 77 248.31 1 ↓
Mid Mid (pH 6-8) -0.20 0.42 -8.97 2 6 0 75 247.302 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]-(3-aminopyrazin-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) -0.20 2.57 -41.24 3 6 1 77 248.31 1 ↓
Mid Mid (pH 6-8) -0.20 0.34 -9.04 2 6 0 75 247.302 1 ↓

Parameters Provided:

ring.id = 574662
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 = 574662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=574662&filter.purchasability=annotated

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