UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25463621
25463621
25463628
25463628
25463634
25463634
25463123
25463123
25463116
25463116

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Popular Name: (3R,6S)-N-(3-chloro-2-morpholino-phenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxami (3R,6S)-N-(3-chloro-2-morpholino…

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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) 3.08 6.96 -12.45 2 6 0 71 463.962 5 ↓

Analogs

25463628
25463628
25463634
25463634
25463615
25463615
25463123
25463123
25463116
25463116

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-N-(3-chloro-2-morpholino-phenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxami (3R,6R)-N-(3-chloro-2-morpholino…

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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) 3.08 6.97 -15.59 2 6 0 71 463.962 5 ↓

Analogs

25463634
25463634
25463123
25463123
25463116
25463116
25463111
25463111
25463106
25463106

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-N-(3-chloro-2-morpholino-phenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxami (3S,6S)-N-(3-chloro-2-morpholino…

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) 3.08 6.99 -15.71 2 6 0 71 463.962 5 ↓

Analogs

25463123
25463123
25463116
25463116
25463111
25463111
25463106
25463106
25463615
25463615

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-N-(3-chloro-2-morpholino-phenyl)-6-[(4-fluorophenyl)methyl]-5-oxo-thiomorpholine-3-carboxami (3S,6R)-N-(3-chloro-2-morpholino…

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) 3.08 6.84 -12.74 2 6 0 71 463.962 5 ↓

Parameters Provided:

ring.id = 147757
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 = 147757 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147757&filter.purchasability=annotated

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