UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-amino-5-(ethoxymethylene)-2-(1-piperidyl)pyrimidin-4-one 6-amino-5-(ethoxymethylene)-2-(1…

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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) 1.43 -1.95 -16.69 2 6 0 81 250.302 3 ↓

Analogs

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Popular Name: benzyl(hydrazino)BLAHone benzyl(hydrazino)BLAHone

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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) 1.37 5.36 -40.63 4 6 1 85 328.421 3 ↓
Mid Mid (pH 6-8) 1.37 5.17 -26.08 3 6 0 87 327.413 3 ↓
Mid Mid (pH 6-8) 1.37 6.69 -65.28 4 6 1 89 328.421 3 ↓

Analogs

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Popular Name: (7R,8aS)-7-tert-butyl-2-hydrazino-6,7,8,8a-tetrahydro-5H-benzothiopheno[2,3-d]pyrimidin-4-one (7R,8aS)-7-tert-butyl-2-hydrazin…

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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) 2.56 6.09 -39.04 4 5 1 82 293.416 2 ↓
Mid Mid (pH 6-8) 2.56 5.91 -26.2 3 5 0 84 292.408 2 ↓

Parameters Provided:

ring.id = 1096
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 = 1096 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1096&filter.purchasability=annotated

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