UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(difluoromethoxy)-N-(1-isopropylpyrazolo[3,4-b]pyridin-5-yl)-3-methoxy-benzamide 2-(difluoromethoxy)-N-(1-isoprop…

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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) 3.50 7.74 -17.4 1 7 0 78 376.363 6 ↓

Analogs

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Popular Name: N-(1-isopropylpyrazolo[4,5-e]pyridin-5-yl)-4-(2-methoxyethylsulfamoyl)benzamide N-(1-isopropylpyrazolo[4,5-e]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) 1.62 3.43 -20.99 2 9 0 115 417.491 8 ↓

Analogs

37084671
37084671
37084674
37084674
37084677
37084677
37084729
37084729
37084730
37084730

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Popular Name: 4-bromo-N-(1,3-dimethylpyrazolo[4,5-e]pyridin-5-yl)-2-fluoro-benzamide 4-bromo-N-(1,3-dimethylpyrazolo[…

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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) 2.95 6.93 -17.69 1 5 0 60 363.19 2 ↓

Analogs

37084680
37084680
37084829
37084829

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Popular Name: 5-chloro-N-(1,3-dimethylpyrazolo[4,5-e]pyridin-5-yl)-2-fluoro-benzamide 5-chloro-N-(1,3-dimethylpyrazolo…

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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) 2.82 6.83 -15.57 1 5 0 60 318.739 2 ↓

Analogs

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Popular Name: N-(1-isopropylpyrazolo[3,4-b]pyridin-5-yl)-2-(methanesulfonamido)benzamide N-(1-isopropylpyrazolo[3,4-b]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) 1.75 4.29 -50.01 1 8 -1 108 372.43 5 ↓

Analogs

25517319
25517319

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Popular Name: N-(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-2,4,5-trimethoxy-benzamide N-(1,3-dimethylpyrazolo[3,4-b]py…

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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) 2.23 5.96 -17.06 1 8 0 88 356.382 5 ↓

Analogs

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Popular Name: 2-chloro-N-(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)-6-hydroxy-benzamide 2-chloro-N-(1,3-dimethylpyrazolo…

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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) 2.62 3.75 -13.11 2 6 0 80 316.748 2 ↓
Hi High (pH 8-9.5) 2.62 4.52 -45.71 1 6 -1 83 315.74 2 ↓

Parameters Provided:

ring.id = 92121
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 = 92121 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=92121&filter.purchasability=annotated

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