UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41903718
41903718
41903720
41903720
41903722
41903722
33715268
33715268
33715269
33715269

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-pyrazin-2-yl-methanone [(4R,4aR,8aS)-4-methyl-3,4,4a,5,…

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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) 2.56 6.12 -7.83 0 4 0 46 259.353 1 ↓

Analogs

41903720
41903720
41903722
41903722
41903716
41903716
33715268
33715268
33715269
33715269

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aR,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-pyrazin-2-yl-methanone [(4S,4aR,8aS)-4-methyl-3,4,4a,5,…

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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) 2.56 6.35 -7.85 0 4 0 46 259.353 1 ↓

Analogs

41903722
41903722
41903716
41903716
41903718
41903718
33715268
33715268
33715269
33715269

Draw Identity 99% 90% 80% 70%

Popular Name: [(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-pyrazin-2-yl-methanone [(4R,4aR,8aR)-4-methyl-3,4,4a,5,…

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) 2.56 6.43 -6.76 0 4 0 46 259.353 1 ↓

Analogs

41903716
41903716
41903718
41903718
41903720
41903720
33715268
33715268

Draw Identity 99% 90% 80% 70%

Popular Name: [(4S,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-pyrazin-2-yl-methanone [(4S,4aR,8aR)-4-methyl-3,4,4a,5,…

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) 2.56 6.25 -8.95 0 4 0 46 259.353 1 ↓

Parameters Provided:

ring.id = 552966
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 = 552966 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=552966&filter.purchasability=annotated

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