UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21640044
21640044
21640245
21640245

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Popular Name: 6-[(2,5-dimethoxyphenyl)methyl]-2-(4-methyl-1-piperidyl)-7,8-dihydro-5H-pyrido[3,4-e]pyrimidin-4-ol 6-[(2,5-dimethoxyphenyl)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) 3.24 8.2 -43.93 2 7 1 72 399.515 5 ↓
Mid Mid (pH 6-8) 3.24 5.76 -17.03 1 7 0 71 398.507 5 ↓

Analogs

21640192
21640192
21640308
21640308
12185076
12185076

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Popular Name: 6-[(4-hydroxy-3-methoxy-phenyl)methyl]-2-(4-methyl-1-piperidyl)-7,8-dihydro-5H-pyrido[3,4-e]pyrimidi 6-[(4-hydroxy-3-methoxy-phenyl)m…

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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) 2.54 6.7 -52.67 3 7 1 83 385.488 4 ↓
Mid Mid (pH 6-8) 2.54 4.31 -17.42 2 7 0 82 384.48 4 ↓

Parameters Provided:

ring.id = 75780
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 = 75780 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=75780&filter.purchasability=annotated

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