UCSF
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Analogs

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Popular Name: (3R)-N-[2-(azocan-1-yl)ethyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[2-(azocan-1-yl)ethyl]-1,…

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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) 1.57 3.26 -46.78 2 4 1 51 275.438 4 ↓
Mid Mid (pH 6-8) 1.57 3.11 -59.93 2 4 1 54 275.438 4 ↓
Mid Mid (pH 6-8) 1.57 4.42 -143.89 3 4 2 55 276.446 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[2-(azocan-1-yl)ethyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[2-(azocan-1-yl)ethyl]-1,…

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) 1.57 3.29 -47.89 2 4 1 51 275.438 4 ↓
Mid Mid (pH 6-8) 1.57 3.12 -59.91 2 4 1 54 275.438 4 ↓
Mid Mid (pH 6-8) 1.57 4.43 -143.97 3 4 2 55 276.446 4 ↓

Parameters Provided:

ring.id = 48493
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 = 48493 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=48493&filter.purchasability=annotated

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