UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

15446032
15446032
8648837
8648837

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Popular Name: 4-ethyl-2-(2-pyridyl)-1H-pyrimidin-6-one 4-ethyl-2-(2-pyridyl)-1H-pyrimid…

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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) 1.44 4.07 -10.28 1 4 0 59 201.229 2 ↓
Hi High (pH 8-9.5) 1.90 2.1 -51.83 0 4 -1 62 200.221 2 ↓

Analogs

15446032
15446032

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Popular Name: 4-isopropyl-2-(2-pyridyl)-1H-pyrimidin-6-one 4-isopropyl-2-(2-pyridyl)-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) 1.93 4.74 -9.95 1 4 0 59 215.256 2 ↓
Hi High (pH 8-9.5) 2.38 2.54 -52.42 0 4 -1 62 214.248 2 ↓

Analogs

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Popular Name: 5,6-dihydroxy-2-(2-pyridyl)pyrimidine-4-carboxylic 5,6-dihydroxy-2-(2-pyridyl)pyrim…

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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) 0.17 2.08 -53.18 2 7 -1 119 232.175 2 ↓
Hi High (pH 8-9.5) 0.63 -0.95 -122.57 1 7 -2 122 231.167 2 ↓
Mid Mid (pH 6-8) -0.04 4.84 -98.43 3 7 0 120 233.183 1 ↓

Analogs

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Popular Name: 6-(Chloromethyl)-2-(pyridin-2-yl)pyrimidin-4-ol 6-(Chloromethyl)-2-(pyridin-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) 1.46 2.7 -16.12 1 4 0 59 221.647 2 ↓
Mid Mid (pH 6-8) 1.92 1.86 -49.13 0 4 -1 62 220.639 2 ↓
Mid Mid (pH 6-8) 1.46 3.25 -18.7 1 4 0 59 221.647 2 ↓

Analogs

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Popular Name: 2-(5-amino-2-pyridyl)-5,6-dimethyl-pyrimidin-4-ol 2-(5-amino-2-pyridyl)-5,6-dimeth…

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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) 0.90 1.8 -11.84 3 5 0 85 216.244 1 ↓
Hi High (pH 8-9.5) 1.36 -0.19 -54.14 2 5 -1 88 215.236 1 ↓

Parameters Provided:

ring.id = 110901
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 = 110901 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=110901&filter.purchasability=annotated

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