UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13704680
13704680

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Popular Name: (1R,5R,7S,9E)-9-ethylidene-3,8,8-trimethyl-N7-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo (1R,5R,7S,9E)-9-ethylidene-3,8,8…

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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) 8.35 15.41 -155.71 7 4 3 70 517.826 10 ↓
Hi High (pH 8-9.5) 8.35 14.39 -73.99 6 4 2 66 516.818 10 ↓
Mid Mid (pH 6-8) 8.35 15.18 -71.52 6 4 2 69 516.818 10 ↓

Analogs

13704683
13704683

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Popular Name: (1S,3S,5R,9E)-9-ethylidene-7-methyl-N3-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo[3.3.1] (1S,3S,5R,9E)-9-ethylidene-7-met…

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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) 7.53 15.4 -148.91 7 4 3 70 489.772 10 ↓
Mid Mid (pH 6-8) 7.53 15.17 -67.36 6 4 2 69 488.764 10 ↓

Analogs

13704683
13704683

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R,5R,9E)-9-ethylidene-7-methyl-N3-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]bicyclo[3.3.1] (1S,3R,5R,9E)-9-ethylidene-7-met…

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) 7.53 14.43 -153.11 7 4 3 70 489.772 10 ↓
Mid Mid (pH 6-8) 7.53 14.2 -72.44 6 4 2 69 488.764 10 ↓

Parameters Provided:

ring.id = 11227
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 = 11227 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11227&filter.purchasability=annotated

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