UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42437820
42437820

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Popular Name: [(2R)-6-[(E)-3-(4-dimethylaminophenyl)allyl]-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorphol [(2R)-6-[(E)-3-(4-dimethylaminop…

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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) 3.80 12.61 -41.63 1 5 1 37 412.598 5 ↓
Hi High (pH 8-9.5) 3.80 10.36 -9.7 0 5 0 36 411.59 5 ↓

Analogs

42437819
42437819

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-6-[(E)-3-(4-dimethylaminophenyl)allyl]-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorphol [(2S)-6-[(E)-3-(4-dimethylaminop…

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) 3.80 12.42 -50.9 1 5 1 37 412.598 5 ↓
Hi High (pH 8-9.5) 3.80 10.16 -10 0 5 0 36 411.59 5 ↓

Parameters Provided:

ring.id = 618023
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 = 618023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=618023&filter.purchasability=annotated

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