UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(1-isopropylpyrazol-3-yl)methyl]-6-methyl-2-oxo-pyridine-3-carboxylic 1-[(1-isopropylpyrazol-3-yl)meth…

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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) 1.03 8.31 -69.22 0 6 -1 80 274.3 4 ↓

Analogs

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Popular Name: 1-[(1-isopropylpyrazol-3-yl)methyl]-4,6-dimethyl-2-oxo-pyridine-3-carboxylic 1-[(1-isopropylpyrazol-3-yl)meth…

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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) 1.79 8.87 -69.4 0 6 -1 80 288.327 4 ↓

Analogs

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Popular Name: 1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-6-oxo-pyridine-3-carboxylic 1-[[1-(1-ethylpropyl)pyrazol-3-y…

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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) 2.20 8.48 -48.89 0 6 -1 80 288.327 6 ↓

Analogs

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Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-6-oxo-pyridine-3-carboxylic 1-[[1-[(1R)-1-methylpropyl]pyraz…

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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) 1.70 7.53 -49.01 0 6 -1 80 274.3 5 ↓

Analogs

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Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-6-oxo-pyridine-3-carboxylic 1-[[1-[(1S)-1-methylpropyl]pyraz…

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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) 1.70 7.5 -48.66 0 6 -1 80 274.3 5 ↓

Analogs

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Popular Name: 1-[[1-(1-ethylpropyl)pyrazol-3-yl]methyl]-2-oxo-pyridine-3-carboxylic 1-[[1-(1-ethylpropyl)pyrazol-3-y…

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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) 1.88 9.14 -81.93 0 6 -1 80 288.327 6 ↓

Analogs

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Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-2-oxo-pyridine-3-carboxylic 1-[[1-[(1R)-1-methylpropyl]pyraz…

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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 8.43 -82.26 0 6 -1 80 274.3 5 ↓

Analogs

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Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-2-oxo-pyridine-3-carboxylic 1-[[1-[(1S)-1-methylpropyl]pyraz…

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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 8.41 -81.67 0 6 -1 80 274.3 5 ↓

Analogs

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Popular Name: 6-methyl-1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-2-oxo-pyridine-3-carboxylic 6-methyl-1-[[1-[(1R)-1-methylpro…

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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) 1.53 8.94 -69.32 0 6 -1 80 288.327 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-2-oxo-pyridine-3-carboxylic 6-methyl-1-[[1-[(1S)-1-methylpro…

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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) 1.53 8.92 -68.94 0 6 -1 80 288.327 5 ↓

Parameters Provided:

ring.id = 513061
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 = 513061 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=513061&filter.purchasability=annotated

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