UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37840534
37840534

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Popular Name: (4aS,8aS)-4-(1H-pyrazol-4-ylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aS)-4-(1H-pyrazol-4-ylsulf…

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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) 0.79 1.04 -10.22 1 6 0 75 271.342 2 ↓

Analogs

37840533
37840533

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Popular Name: (4aS,8aR)-4-(1H-pyrazol-4-ylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aR)-4-(1H-pyrazol-4-ylsulf…

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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) 0.79 1.02 -10.94 1 6 0 75 271.342 2 ↓

Analogs

37840536
37840536
37840539
37840539
37840540
37840540
43428929
43428929
43428930
43428930

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Popular Name: (4aS,8aS)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aS)-4-[(3,5-dimethyl-1H-py…

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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) 1.24 2.26 -9.99 1 6 0 75 299.396 2 ↓

Analogs

37840539
37840539
37840540
37840540
43428929
43428929
43428930
43428930
43428933
43428933

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aR)-4-[(3,5-dimethyl-1H-py…

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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) 1.24 2.48 -10.03 1 6 0 75 299.396 2 ↓

Analogs

37840536
37840536
37840535
37840535

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aS)-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aS)-4-[(5-methyl-1H-pyrazo…

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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) 1.01 1.57 -10.52 1 6 0 75 285.369 2 ↓

Analogs

37840536
37840536
37840535
37840535

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,8aR)-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aS,8aR)-4-[(5-methyl-1H-pyrazo…

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) 1.01 1.42 -11.06 1 6 0 75 285.369 2 ↓

Parameters Provided:

ring.id = 109878
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 = 109878 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=109878&filter.purchasability=annotated

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