UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

52559832
52559832
52559834
52559834

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-2-piperidyl]methanone [(4aR,8aR)-2,3,4a,5,6,7,8,8a-oct…

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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) 1.58 4.63 -37.5 2 4 1 46 253.366 1 ↓
Hi High (pH 8-9.5) 1.58 3.41 -6.89 1 4 0 42 252.358 1 ↓

Analogs

52559832
52559832
52559834
52559834

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-2-piperidyl]methanone [(4aR,8aS)-2,3,4a,5,6,7,8,8a-oct…

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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) 1.58 4.88 -37.8 2 4 1 46 253.366 1 ↓
Hi High (pH 8-9.5) 1.58 3.64 -7.78 1 4 0 42 252.358 1 ↓

Analogs

52559832
52559832
52559834
52559834

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-2-piperidyl]methanone [(4aS,8aR)-2,3,4a,5,6,7,8,8a-oct…

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) 1.58 4.79 -38.45 2 4 1 46 253.366 1 ↓
Hi High (pH 8-9.5) 1.58 3.63 -7.78 1 4 0 42 252.358 1 ↓

Analogs

52559832
52559832
52559834
52559834

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-2-piperidyl]methanone [(4aS,8aS)-2,3,4a,5,6,7,8,8a-oct…

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) 1.58 4.65 -37.61 2 4 1 46 253.366 1 ↓
Hi High (pH 8-9.5) 1.58 3.43 -6.95 1 4 0 42 252.358 1 ↓

Parameters Provided:

ring.id = 577072
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 = 577072 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=577072&filter.purchasability=annotated

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