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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,4aR,8aR)-3-phenyl-2,3,4,4a,5,7,8,8a-octahydrothiopyrano[4,3-b][1,4]oxazine (3R,4aR,8aR)-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) 1.03 2.07 -11.11 1 4 0 55 267.35 1 ↓
Mid Mid (pH 6-8) 1.03 2.78 -45.14 2 4 1 60 268.358 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aR,8aR)-3-phenyl-2,3,4,4a,5,7,8,8a-octahydrothiopyrano[4,3-b][1,4]oxazine (3S,4aR,8aR)-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) 1.03 1.16 -10.87 1 4 0 55 267.35 1 ↓
Mid Mid (pH 6-8) 1.03 2.39 -53.08 2 4 1 60 268.358 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.03 1.48 -11.11 1 4 0 55 267.35 1 ↓
Mid Mid (pH 6-8) 1.03 2.51 -52.89 2 4 1 60 268.358 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aR,8aS)-3-phenyl-2,3,4,4a,5,7,8,8a-octahydrothiopyrano[4,3-b][1,4]oxazine (3S,4aR,8aS)-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) 1.03 1.03 -12.12 1 4 0 55 267.35 1 ↓
Mid Mid (pH 6-8) 1.03 2.2 -58.03 2 4 1 60 268.358 1 ↓

Parameters Provided:

ring.id = 331384
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 = 331384 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=331384&filter.purchasability=annotated

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