UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethanone 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-o…

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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) 1.62 4.82 -6.04 0 3 0 30 223.316 3 ↓
Lo Low (pH 4.5-6) 1.62 6.97 -34.53 1 3 1 31 224.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.62 4.76 -5.95 0 3 0 30 223.316 3 ↓
Lo Low (pH 4.5-6) 1.62 6.87 -36.03 1 3 1 31 224.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.62 4.76 -5.93 0 3 0 30 223.316 3 ↓
Lo Low (pH 4.5-6) 1.62 6.87 -36.06 1 3 1 31 224.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-cyclopropyl-ethanone 2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-o…

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) 1.62 4.82 -6.04 0 3 0 30 223.316 3 ↓
Lo Low (pH 4.5-6) 1.62 6.97 -34.52 1 3 1 31 224.324 3 ↓

Parameters Provided:

ring.id = 244221
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 = 244221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=244221&filter.purchasability=annotated

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