UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,4aR,7aS)-3-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine (3R,4aR,7aS)-3-phenyl-3,4,4a,5,7…

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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) 0.76 0.76 -11.32 1 4 0 55 253.323 1 ↓
Mid Mid (pH 6-8) 0.76 1.8 -53.36 2 4 1 60 254.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aR,7aS)-3-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine (3S,4aR,7aS)-3-phenyl-3,4,4a,5,7…

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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) 0.76 0.49 -12.51 1 4 0 55 253.323 1 ↓
Mid Mid (pH 6-8) 0.76 1.68 -58.16 2 4 1 60 254.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4aR,7aR)-3-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine (3R,4aR,7aR)-3-phenyl-3,4,4a,5,7…

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) 0.76 0.61 -10.6 1 4 0 55 253.323 1 ↓
Mid Mid (pH 6-8) 0.76 1.67 -55.36 2 4 1 60 254.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aR,7aR)-3-phenyl-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine (3S,4aR,7aR)-3-phenyl-3,4,4a,5,7…

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) 0.76 0.15 -11.5 1 4 0 55 253.323 1 ↓
Mid Mid (pH 6-8) 0.76 1.36 -59.93 2 4 1 60 254.331 1 ↓

Parameters Provided:

ring.id = 61908
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 = 61908 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=61908&filter.purchasability=annotated

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