UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4aS,9aR)-3-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]oxazine (3R,4aS,9aR)-3-phenyl-2,3,4,4a,5…

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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) 3.42 6.87 -36.15 2 2 1 26 232.347 1 ↓
Hi High (pH 8-9.5) 3.42 5.8 -2.21 1 2 0 21 231.339 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,9aR)-3-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]oxazine (3S,4aS,9aR)-3-phenyl-2,3,4,4a,5…

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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) 3.42 6.75 -36.64 2 2 1 26 232.347 1 ↓
Hi High (pH 8-9.5) 3.42 5.55 -2.71 1 2 0 21 231.339 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4aS,9aS)-3-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]oxazine (3R,4aS,9aS)-3-phenyl-2,3,4,4a,5…

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) 3.42 7.16 -35.99 2 2 1 26 232.347 1 ↓
Hi High (pH 8-9.5) 3.42 6.17 -2.24 1 2 0 21 231.339 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,9aS)-3-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b][1,4]oxazine (3S,4aS,9aS)-3-phenyl-2,3,4,4a,5…

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) 3.42 6.86 -35.61 2 2 1 26 232.347 1 ↓
Hi High (pH 8-9.5) 3.42 5.7 -2.57 1 2 0 21 231.339 1 ↓

Parameters Provided:

ring.id = 331478
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 = 331478 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=331478&filter.purchasability=annotated

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