UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12497379
12497379

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Popular Name: 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxo-pyran-3-yl]oxy-N-phenethyl-acetam 2-[6-[(6,7-dimethoxy-3,4-dihydro…

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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 11.79 -82.62 2 8 1 91 479.553 10 ↓
Mid Mid (pH 6-8) 1.78 9.51 -33.26 1 8 0 90 478.545 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxo-pyran-3-yl]oxy-N-[2-(2-methoxyphe 2-[6-[(6,7-dimethoxy-3,4-dihydro…

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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) 1.79 11.15 -83.07 2 9 1 101 509.579 11 ↓
Mid Mid (pH 6-8) 1.79 8.87 -34.1 1 9 0 99 508.571 11 ↓

Analogs

12497379
12497379

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxo-pyran-3-yl]oxy-N-[2-(4-methoxyphe 2-[6-[(6,7-dimethoxy-3,4-dihydro…

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) 1.83 11.09 -84.57 2 9 1 101 509.579 11 ↓
Mid Mid (pH 6-8) 1.83 8.81 -35.17 1 9 0 99 508.571 11 ↓

Parameters Provided:

ring.id = 582300
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 = 582300 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582300&filter.purchasability=annotated

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