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Popular Name: (5S)-7-[(4-fluorophenyl)methyl]-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]-3,7-diazaspiro[4.5]decane (5S)-7-[(4-fluorophenyl)methyl]-…

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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) 3.14 9.44 -47.18 1 4 1 33 383.535 4 ↓
Hi High (pH 8-9.5) 3.14 7.57 -6.9 0 4 0 32 382.527 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-7-[(4-fluorophenyl)methyl]-3-[(3,5,6-trimethylpyrazin-2-yl)methyl]-3,7-diazaspiro[4.5]decane (5R)-7-[(4-fluorophenyl)methyl]-…

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) 3.14 9.41 -48.87 1 4 1 33 383.535 4 ↓
Hi High (pH 8-9.5) 3.14 7.36 -7.91 0 4 0 32 382.527 4 ↓

Parameters Provided:

ring.id = 406766
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 = 406766 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=406766&filter.purchasability=annotated

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