UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

30867901
30867901
30867908
30867908
30867916
30867916
30867922
30867922

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Popular Name: (3R,6S)-N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxamid (3R,6S)-N-[2-(3,4-diethoxyphenyl…

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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) 3.06 9.17 -20.27 2 6 0 77 460.571 10 ↓

Analogs

30867901
30867901
30867908
30867908
30867916
30867916
30867922
30867922

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxamid (3S,6S)-N-[2-(3,4-diethoxyphenyl…

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) 3.06 9.22 -23.49 2 6 0 77 460.571 10 ↓

Analogs

30867901
30867901
30867908
30867908
30867916
30867916
30867922
30867922

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxamid (3R,6R)-N-[2-(3,4-diethoxyphenyl…

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) 3.06 9.2 -23.49 2 6 0 77 460.571 10 ↓

Analogs

30867901
30867901
30867908
30867908
30867916
30867916
30867922
30867922

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxamid (3S,6R)-N-[2-(3,4-diethoxyphenyl…

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) 3.06 9.18 -20.13 2 6 0 77 460.571 10 ↓

Parameters Provided:

ring.id = 147531
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 = 147531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147531&filter.purchasability=annotated

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