UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(azocan-1-yl)-N-[[(3S)-tetrahydrofuran-3-yl]methyl]ethanamine 2-(azocan-1-yl)-N-[[(3S)-tetrahy…

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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) 2.18 6.74 -118.34 3 3 2 30 242.407 5 ↓
Mid Mid (pH 6-8) 2.18 5.42 -33.23 2 3 1 26 241.399 5 ↓
Mid Mid (pH 6-8) 2.18 5.43 -41.88 2 3 1 29 241.399 5 ↓

Analogs

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Popular Name: 2-(azocan-1-yl)-N-[[(3R)-tetrahydrofuran-3-yl]methyl]ethanamine 2-(azocan-1-yl)-N-[[(3R)-tetrahy…

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) 2.18 6.65 -120.11 3 3 2 30 242.407 5 ↓
Mid Mid (pH 6-8) 2.18 5.25 -43.03 2 3 1 29 241.399 5 ↓
Mid Mid (pH 6-8) 2.18 5.32 -33.88 2 3 1 26 241.399 5 ↓

Parameters Provided:

ring.id = 53264
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 = 53264 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=53264&filter.purchasability=annotated

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