UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35894602
35894602

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Popular Name: [(4aS,5R)-8-nitro-3-(2-pyridyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2S,6S)-2,6-dim [(4aS,5R)-8-nitro-3-(2-pyridyl)-…

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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) 2.94 11.39 -48.54 1 9 1 96 452.535 3 ↓
Mid Mid (pH 6-8) 2.94 11.11 -17.18 0 9 0 95 451.527 3 ↓

Analogs

35894601
35894601

Draw Identity 99% 90% 80% 70%

Popular Name: [(4aS,5R)-8-nitro-3-(2-pyridyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dim [(4aS,5R)-8-nitro-3-(2-pyridyl)-…

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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) 2.94 11.47 -48.54 1 9 1 96 452.535 3 ↓
Mid Mid (pH 6-8) 2.94 11.23 -16.65 0 9 0 95 451.527 3 ↓

Parameters Provided:

ring.id = 42070
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 = 42070 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=42070&filter.purchasability=annotated

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