UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-methyl-1-[(1R)-1-methylpropyl]-N-[(1S)-1-(2-pyridyl)ethyl]pyrazolo[3,4-b]pyridine-4-carboxamide 6-methyl-1-[(1R)-1-methylpropyl]…

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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) 2.38 7.76 -11.11 1 6 0 73 337.427 5 ↓
Lo Low (pH 4.5-6) 2.38 7.93 -45.66 2 6 1 74 338.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-1-[(1S)-1-methylpropyl]-N-[(1S)-1-(2-pyridyl)ethyl]pyrazolo[3,4-b]pyridine-4-carboxamide 6-methyl-1-[(1S)-1-methylpropyl]…

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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) 2.38 7.76 -11.14 1 6 0 73 337.427 5 ↓
Lo Low (pH 4.5-6) 2.38 7.93 -45.6 2 6 1 74 338.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-1-[(1R)-1-methylpropyl]-N-[(1R)-1-(2-pyridyl)ethyl]pyrazolo[3,4-b]pyridine-4-carboxamide 6-methyl-1-[(1R)-1-methylpropyl]…

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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) 2.38 7.76 -11.13 1 6 0 73 337.427 5 ↓
Lo Low (pH 4.5-6) 2.38 7.94 -45.56 2 6 1 74 338.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-1-[(1S)-1-methylpropyl]-N-[(1R)-1-(2-pyridyl)ethyl]pyrazolo[3,4-b]pyridine-4-carboxamide 6-methyl-1-[(1S)-1-methylpropyl]…

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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) 2.38 7.76 -11.17 1 6 0 73 337.427 5 ↓
Lo Low (pH 4.5-6) 2.38 7.93 -45.6 2 6 1 74 338.435 5 ↓

Analogs

37108967
37108967

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Popular Name: 1,6-diisopropyl-N-[(1S)-1-(2-pyridyl)ethyl]pyrazolo[3,4-b]pyridine-4-carboxamide 1,6-diisopropyl-N-[(1S)-1-(2-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) 2.94 8.37 -10.4 1 6 0 73 351.454 5 ↓
Lo Low (pH 4.5-6) 2.94 8.54 -45.39 2 6 1 74 352.462 5 ↓

Analogs

37108965
37108965

Draw Identity 99% 90% 80% 70%

Popular Name: 1,6-diisopropyl-N-[(1R)-1-(2-pyridyl)ethyl]pyrazolo[3,4-b]pyridine-4-carboxamide 1,6-diisopropyl-N-[(1R)-1-(2-pyr…

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Activity (Go SEA)

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) 2.94 8.37 -10.36 1 6 0 73 351.454 5 ↓
Lo Low (pH 4.5-6) 2.94 8.53 -45.35 2 6 1 74 352.462 5 ↓

Parameters Provided:

ring.id = 438762
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 = 438762 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=438762&filter.purchasability=annotated

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