UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[cyclopropyl(2-methoxyethyl)amino]methyl]-6-methyl-pyrido[1,2-a]pyrimidin-4-one 2-[[cyclopropyl(2-methoxyethyl)a…

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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) 1.28 8.55 -37.84 1 5 1 48 288.371 6 ↓
Hi High (pH 8-9.5) 1.28 6.02 -11.18 0 5 0 47 287.363 6 ↓

Analogs

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Popular Name: 2-[cyclopropyl-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]acetic 2-[cyclopropyl-[(4-oxopyrido[1,2…

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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) -0.21 8.88 -40.13 1 6 0 79 273.292 5 ↓

Analogs

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Popular Name: 2-[cyclopropyl-[(7-methyl-4-oxo-pyrido[1,2-a]pyrimidin-2-yl)methyl]amino]acetic 2-[cyclopropyl-[(7-methyl-4-oxo-…

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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 9.54 -39.64 1 6 0 79 287.319 5 ↓

Analogs

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Popular Name: 2-[cyclopropyl-[(9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-2-yl)methyl]amino]acetic 2-[cyclopropyl-[(9-methyl-4-oxo-…

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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 9.6 -39.33 1 6 0 79 287.319 5 ↓

Analogs

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Popular Name: 2-[cyclopropyl-[(8-methyl-4-oxo-pyrido[1,2-a]pyrimidin-2-yl)methyl]amino]acetic 2-[cyclopropyl-[(8-methyl-4-oxo-…

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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 9.55 -38.37 1 6 0 79 287.319 5 ↓

Analogs

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Popular Name: 2-[(7-chloro-4-oxo-pyrido[1,2-a]pyrimidin-2-yl)methyl-cyclopropyl-amino]acetic 2-[(7-chloro-4-oxo-pyrido[1,2-a]…

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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) 0.42 9.39 -38.48 1 6 0 79 307.737 5 ↓

Analogs

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Popular Name: 2-[(7-bromo-4-oxo-pyrido[1,2-a]pyrimidin-2-yl)methyl-cyclopropyl-amino]acetic 2-[(7-bromo-4-oxo-pyrido[1,2-a]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) 0.55 9.49 -37.92 1 6 0 79 352.188 5 ↓

Parameters Provided:

ring.id = 262916
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 = 262916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=262916&filter.purchasability=annotated

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