UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-methyl-4-piperidyl)methyl]isoindoline 2-[(4-methyl-4-piperidyl)methyl]…

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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) 1.78 7.71 -97.86 3 2 2 21 232.371 2 ↓
Hi High (pH 8-9.5) 1.78 5.74 -39.79 2 2 1 20 231.363 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-ethyl-4-piperidyl)methyl]isoindoline 2-[(4-ethyl-4-piperidyl)methyl]i…

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) 2.12 8.2 -99.97 3 2 2 21 246.398 3 ↓
Hi High (pH 8-9.5) 2.12 6.18 -40.81 2 2 1 20 245.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-propyl-4-piperidyl)methyl]isoindoline 2-[(4-propyl-4-piperidyl)methyl]…

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) 2.67 8.96 -101.77 3 2 2 21 260.425 4 ↓
Hi High (pH 8-9.5) 2.67 6.94 -41.18 2 2 1 20 259.417 4 ↓

Parameters Provided:

ring.id = 287918
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 = 287918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=287918&filter.purchasability=annotated

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