UCSF
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Analogs

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Popular Name: 4-methyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperidine-2,6-dione 4-methyl-1-(1,2,3,4-tetrahydrois…

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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) 0.02 4.95 -12.75 1 4 0 49 258.321 1 ↓
Mid Mid (pH 6-8) 0.02 6.32 -48.79 2 4 1 54 259.329 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperidine-2,6-dione 1-(1,2,3,4-tetrahydroisoquinolin…

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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) -0.22 4.34 -14.05 1 4 0 49 244.294 1 ↓
Mid Mid (pH 6-8) -0.22 5.71 -49.63 2 4 1 54 245.302 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,4-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)piperidine-2,6-dione 4,4-dimethyl-1-(1,2,3,4-tetrahyd…

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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) 0.43 5.49 -12.9 1 4 0 49 272.348 1 ↓
Mid Mid (pH 6-8) 0.43 6.86 -48.47 2 4 1 54 273.356 1 ↓

Parameters Provided:

ring.id = 265171
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 = 265171 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=265171&filter.purchasability=annotated

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