UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one 1-[2-(4,6-dimethylpyrimidin-2-yl…

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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) 1.07 5.79 -14.61 0 5 0 63 279.365 3 ↓

Analogs

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Popular Name: 1-[2-(4-hydroxypyrimidin-2-yl)sulfanylacetyl]piperidin-4-one 1-[2-(4-hydroxypyrimidin-2-yl)su…

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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) 0.32 1.32 -44.74 0 6 -1 86 266.302 3 ↓
Mid Mid (pH 6-8) -0.14 3.3 -16.72 1 6 0 83 267.31 3 ↓

Analogs

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Popular Name: 2-[2-oxo-2-(4-oxo-1-piperidyl)ethyl]sulfanyl-6-propyl-1H-pyrimidin-4-one 2-[2-oxo-2-(4-oxo-1-piperidyl)et…

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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 5.42 -15.9 1 6 0 83 309.391 5 ↓
Mid Mid (pH 6-8) 1.37 4.82 -19.9 1 6 0 83 309.391 5 ↓

Analogs

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Popular Name: 6-methyl-2-[2-oxo-2-(4-oxo-1-piperidyl)ethyl]sulfanyl-1H-pyrimidin-4-one 6-methyl-2-[2-oxo-2-(4-oxo-1-pip…

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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) 0.30 3.9 -16.59 1 6 0 83 281.337 3 ↓
Mid Mid (pH 6-8) 0.30 3.3 -21.23 1 6 0 83 281.337 3 ↓

Analogs

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Popular Name: 1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-one 1-(2-pyrimidin-2-ylsulfanylacety…

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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) 0.19 4.58 -14.7 0 5 0 63 251.311 3 ↓

Parameters Provided:

ring.id = 410601
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 = 410601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=410601&filter.purchasability=annotated

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