UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4aS,10aR)-3-phenyl-3,4,4a,5,6,7,8,9,10,10a-decahydro-2H-cycloocta[b][1,4]oxazine (3R,4aS,10aR)-3-phenyl-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) 3.92 7.71 -35.76 2 2 1 26 246.374 1 ↓
Hi High (pH 8-9.5) 3.92 6.63 -2.27 1 2 0 21 245.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,10aR)-3-phenyl-3,4,4a,5,6,7,8,9,10,10a-decahydro-2H-cycloocta[b][1,4]oxazine (3S,4aS,10aR)-3-phenyl-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) 3.92 7.81 -38.35 2 2 1 26 246.374 1 ↓
Hi High (pH 8-9.5) 3.92 6.6 -1.94 1 2 0 21 245.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4aS,10aS)-3-phenyl-3,4,4a,5,6,7,8,9,10,10a-decahydro-2H-cycloocta[b][1,4]oxazine (3R,4aS,10aS)-3-phenyl-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) 3.92 7.31 -37.12 2 2 1 26 246.374 1 ↓
Hi High (pH 8-9.5) 3.92 6.29 -2.23 1 2 0 21 245.366 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,10aS)-3-phenyl-3,4,4a,5,6,7,8,9,10,10a-decahydro-2H-cycloocta[b][1,4]oxazine (3S,4aS,10aS)-3-phenyl-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) 3.92 7.28 -36.88 2 2 1 26 246.374 1 ↓
Hi High (pH 8-9.5) 3.92 6.11 -2.71 1 2 0 21 245.366 1 ↓

Parameters Provided:

ring.id = 331409
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 = 331409 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=331409&filter.purchasability=annotated

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