UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8926124
8926124
8926125
8926125

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-bis(dimethylaminomethyl)-1,8-bis(4-methoxyphenyl)-octane-1,8-dione 2,7-bis(dimethylaminomethyl)-1,8…

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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) 5.07 14.31 -94.8 2 6 2 61 470.654 15 ↓
Hi High (pH 8-9.5) 5.07 12.15 -43.51 1 6 1 60 469.646 15 ↓

Analogs

8926124
8926124
8926125
8926125

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-bis(dimethylaminomethyl)-1,8-bis(4-methoxyphenyl)-octane-1,8-dione 2,7-bis(dimethylaminomethyl)-1,8…

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) 5.07 14.66 -99.78 2 6 2 61 470.654 15 ↓
Hi High (pH 8-9.5) 5.07 12.21 -53.13 1 6 1 60 469.646 15 ↓

Analogs

8926124
8926124
8926125
8926125

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-bis(dimethylaminomethyl)-1,8-bis(4-methoxyphenyl)-octane-1,8-dione 2,7-bis(dimethylaminomethyl)-1,8…

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) 5.07 15.07 -96.5 2 6 2 61 470.654 15 ↓
Hi High (pH 8-9.5) 5.07 14.59 -40.8 1 6 1 60 469.646 15 ↓

Parameters Provided:

ring.id = 4697
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 = 4697 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4697&filter.purchasability=annotated

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