UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35894195
35894195

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5R)-3-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoli (4aS,5R)-3-cyclopentyl-N-[2-(3,4…

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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) 4.24 12.39 -43.32 2 6 1 55 464.63 7 ↓
Mid Mid (pH 6-8) 4.24 10.15 -14.76 1 6 0 54 463.622 7 ↓

Analogs

35894193
35894193

Draw Identity 99% 90% 80% 70%

Popular Name: (4aS,5S)-3-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoli (4aS,5S)-3-cyclopentyl-N-[2-(3,4…

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) 4.24 12.21 -49.5 2 6 1 55 464.63 7 ↓
Mid Mid (pH 6-8) 4.24 10.04 -16.19 1 6 0 54 463.622 7 ↓

Parameters Provided:

ring.id = 41922
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 = 41922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41922&filter.purchasability=annotated

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