UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(benzofuran-2-yl)-4-ethyl-1H-pyrimidin-6-one 2-(benzofuran-2-yl)-4-ethyl-1H-p…

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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) 3.04 6.05 -9.32 1 4 0 59 240.262 2 ↓
Hi High (pH 8-9.5) 3.49 4.1 -50.02 0 4 -1 62 239.254 2 ↓

Analogs

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Popular Name: 2-(benzofuran-2-yl)-4-isopropyl-1H-pyrimidin-6-one 2-(benzofuran-2-yl)-4-isopropyl-…

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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) 3.52 6.68 -10.22 1 4 0 59 254.289 2 ↓
Hi High (pH 8-9.5) 3.98 4.53 -50.54 0 4 -1 62 253.281 2 ↓

Analogs

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Popular Name: 2-(benzofuran-2-yl)-4-tert-butyl-1H-pyrimidin-6-one 2-(benzofuran-2-yl)-4-tert-butyl…

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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) 4.19 7.07 -10.07 1 4 0 59 268.316 2 ↓
Hi High (pH 8-9.5) 4.64 5.29 -51.02 0 4 -1 62 267.308 2 ↓

Analogs

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Popular Name: 4-amino-2-(benzofuran-2-yl)-1H-pyrimidin-6-one 4-amino-2-(benzofuran-2-yl)-1H-p…

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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) 1.85 3.47 -11.39 3 5 0 85 227.223 1 ↓

Analogs

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Popular Name: 2-[2-(benzofuran-2-yl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic 2-[2-(benzofuran-2-yl)-4-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) 1.82 6.59 -57.15 1 6 -1 99 283.263 3 ↓

Analogs

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Popular Name: 2-(benzofuran-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic 2-(benzofuran-2-yl)-6-oxo-1H-pyr…

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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) 1.58 6.26 -57.68 1 6 -1 99 255.209 2 ↓
Hi High (pH 8-9.5) 2.03 4.4 -128.45 0 6 -2 102 254.201 2 ↓

Parameters Provided:

ring.id = 111056
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 = 111056 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=111056&filter.purchasability=annotated

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