UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-1-cyclopropyl-ethanamine (1S)-N-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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) 3.61 9.22 -117.36 3 2 2 21 252.446 5 ↓
Hi High (pH 8-9.5) 3.61 8.04 -33.51 2 2 1 16 251.438 5 ↓
Hi High (pH 8-9.5) 3.61 6.98 -36.05 2 2 1 20 251.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethyl]-1-cyclopropyl-ethanamine (1R)-N-[2-[(4aS,8aS)-3,4,4a,5,6,…

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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) 3.61 9.31 -116.9 3 2 2 21 252.446 5 ↓
Hi High (pH 8-9.5) 3.61 7.08 -35.8 2 2 1 20 251.438 5 ↓
Hi High (pH 8-9.5) 3.61 8.16 -33.61 2 2 1 16 251.438 5 ↓

Parameters Provided:

ring.id = 55249
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 = 55249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=55249&filter.purchasability=annotated

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