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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (8S)-2-morpholino-8-(2,4,5-trifluorophenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8S)-2-morpholino-8-(2,4,5-trifl…

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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) 2.34 5.84 -10.32 1 5 0 54 383.395 2 ↓
Lo Low (pH 4.5-6) 2.34 6.23 -40.73 2 5 1 56 384.403 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8R)-2-morpholino-8-(2,4,5-trifluorophenyl)-4,5,7,8-tetrahydrothiazolo[4,5-c]azepin-6-one (8R)-2-morpholino-8-(2,4,5-trifl…

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) 2.34 5.84 -10.27 1 5 0 54 383.395 2 ↓
Lo Low (pH 4.5-6) 2.34 6.23 -40.75 2 5 1 56 384.403 2 ↓

Parameters Provided:

ring.id = 402845
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 = 402845 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=402845&filter.purchasability=annotated

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