UCSF
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Analogs

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Popular Name: (4R)-N-[(E)-cinnamyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4R)-N-[(E)-cinnamyl]-4,5,6,7-te…

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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) 3.54 10.25 -42.58 2 1 1 17 270.421 4 ↓
Hi High (pH 8-9.5) 3.54 9.07 -3.72 1 1 0 12 269.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(E)-cinnamyl]-4,5,6,7-tetrahydrobenzothiophen-4-amine (4S)-N-[(E)-cinnamyl]-4,5,6,7-te…

Find On: PubMed — Wikipedia — Google

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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) 3.54 10.25 -42.89 2 1 1 17 270.421 4 ↓
Hi High (pH 8-9.5) 3.54 9.18 -3.65 1 1 0 12 269.413 4 ↓

Parameters Provided:

ring.id = 211896
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 = 211896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=211896&filter.purchasability=annotated

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