UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41194534
41194534
36135090
36135090
36135086
36135086
36135087
36135087
36135089
36135089

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]-(1-aminocyclopentyl)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) 1.78 3.43 -48.33 3 4 1 57 253.366 1 ↓
Hi High (pH 8-9.5) 1.78 3.26 -5.7 2 4 0 56 252.358 1 ↓

Analogs

41194534
41194534
36135090
36135090
36135086
36135086
36135087
36135087
36135089
36135089

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]-(1-aminocyclopentyl)methanone [(4aR,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) 1.78 3.69 -47.91 3 4 1 57 253.366 1 ↓
Hi High (pH 8-9.5) 1.78 3.88 -7.32 2 4 0 56 252.358 1 ↓

Analogs

41194534
41194534
36135090
36135090
36135086
36135086
36135087
36135087
36135089
36135089

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]-(1-aminocyclopentyl)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) 1.78 3.73 -48.69 3 4 1 57 253.366 1 ↓
Hi High (pH 8-9.5) 1.78 3.56 -6.27 2 4 0 56 252.358 1 ↓

Analogs

41194534
41194534
36135090
36135090
36135086
36135086
36135087
36135087
36135089
36135089

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]-(1-aminocyclopentyl)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) 1.78 3.34 -48.07 3 4 1 57 253.366 1 ↓
Hi High (pH 8-9.5) 1.78 3.17 -5.64 2 4 0 56 252.358 1 ↓

Parameters Provided:

ring.id = 577126
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 = 577126 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=577126&filter.purchasability=annotated

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