UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(4-chlorophenyl)-2-[(cyclopropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one 5-(4-chlorophenyl)-2-[(cycloprop…

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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) 3.18 7.85 -51.7 3 4 1 62 332.836 4 ↓
Mid Mid (pH 6-8) 3.63 5.52 -40.88 2 4 0 65 331.828 4 ↓

Analogs

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Popular Name: 2-[(cyclopropylamino)methyl]-5-(2-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one 2-[(cyclopropylamino)methyl]-5-(…

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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) 2.61 7.39 -52.89 3 4 1 62 316.381 4 ↓
Hi High (pH 8-9.5) 3.07 5 -46.46 2 4 0 65 315.373 4 ↓
Hi High (pH 8-9.5) 2.61 6.1 -13.46 2 4 0 58 315.373 4 ↓

Analogs

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Popular Name: 2-[(cyclopropylamino)methyl]-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one 2-[(cyclopropylamino)methyl]-5-(…

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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) 3.32 8.37 -51.69 3 4 1 62 326.445 4 ↓
Hi High (pH 8-9.5) 3.78 6 -42 2 4 0 65 325.437 4 ↓
Hi High (pH 8-9.5) 3.32 7.08 -10.78 2 4 0 58 325.437 4 ↓

Parameters Provided:

ring.id = 74731
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 = 74731 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74731&filter.purchasability=annotated

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