UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4aR,8aR)-4-(azetidin-3-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (4aR,8aR)-4-(azetidin-3-yl)-2,3,…

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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) 1.21 1.33 -40.41 2 3 1 29 197.302 1 ↓
Hi High (pH 8-9.5) 1.21 -0.35 -2.32 1 3 0 24 196.294 1 ↓
Lo Low (pH 4.5-6) 1.21 1.8 -32.02 2 3 1 26 197.302 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.21 1.56 -40.25 2 3 1 29 197.302 1 ↓
Hi High (pH 8-9.5) 1.21 -0.11 -2.05 1 3 0 24 196.294 1 ↓
Lo Low (pH 4.5-6) 1.21 2.01 -32.91 2 3 1 26 197.302 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.21 1.58 -40.42 2 3 1 29 197.302 1 ↓
Hi High (pH 8-9.5) 1.21 -0.1 -2.02 1 3 0 24 196.294 1 ↓
Lo Low (pH 4.5-6) 1.21 1.99 -32.94 2 3 1 26 197.302 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.21 1.4 -41.03 2 3 1 29 197.302 1 ↓
Hi High (pH 8-9.5) 1.21 -0.28 -2.51 1 3 0 24 196.294 1 ↓
Lo Low (pH 4.5-6) 1.21 1.87 -32.06 2 3 1 26 197.302 1 ↓

Parameters Provided:

ring.id = 371020
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 = 371020 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=371020&filter.purchasability=annotated

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