UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-pyrimidin-4-yl-ethanamine (2R)-2-[(4aS,8aS)-2,3,4a,5,6,7,8…

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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) 0.28 3.1 -52.44 3 5 1 66 263.365 3 ↓
Hi High (pH 8-9.5) 0.28 2.38 -6 2 5 0 64 262.357 3 ↓
Lo Low (pH 4.5-6) 0.28 5.09 -132.71 4 5 2 67 264.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-pyrimidin-4-yl-ethanamine (2S)-2-[(4aS,8aS)-2,3,4a,5,6,7,8…

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) 0.28 2.76 -51.94 3 5 1 66 263.365 3 ↓
Hi High (pH 8-9.5) 0.28 2.56 -5.18 2 5 0 64 262.357 3 ↓
Lo Low (pH 4.5-6) 0.28 4.83 -123.45 4 5 2 67 264.373 3 ↓

Parameters Provided:

ring.id = 521500
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 = 521500 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=521500&filter.purchasability=annotated

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