UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37843359
37843359

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-dimethylpyrazolo[4,5-e]pyridin-5-yl)benzenesulfonamide N-(1,3-dimethylpyrazolo[4,5-e]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) 1.93 4.28 -41.64 0 6 -1 79 301.351 3 ↓
Mid Mid (pH 6-8) 1.93 4.21 -14.66 1 6 0 77 302.359 3 ↓

Analogs

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Popular Name: N-(1,3-dimethylpyrazolo[4,5-e]pyridin-5-yl)-2-methyl-5-nitro-benzenesulfonamide N-(1,3-dimethylpyrazolo[4,5-e]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) 2.26 5.35 -41.65 0 9 -1 125 360.375 4 ↓
Mid Mid (pH 6-8) 2.26 5.27 -21.78 1 9 0 123 361.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N-(1,3-dimethylpyrazolo[4,5-e]pyridin-5-yl)-3-nitro-benzenesulfonamide 4-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) 2.49 5.35 -34.09 0 9 -1 125 380.793 4 ↓
Lo Low (pH 4.5-6) 2.49 5.28 -15.88 1 9 0 123 381.801 4 ↓

Analogs

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Popular Name: N-(1,3-dimethylpyrazolo[4,5-e]pyridin-5-yl)-2-fluoro-benzenesulfonamide N-(1,3-dimethylpyrazolo[4,5-e]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) 2.04 4.34 -44.24 0 6 -1 79 319.341 3 ↓
Mid Mid (pH 6-8) 2.04 4.27 -14.48 1 6 0 77 320.349 3 ↓

Analogs

25525392
25525392
37843359
37843359

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-dimethylpyrazolo[4,5-e]pyridin-5-yl)-4-isopropyl-benzenesulfonamide N-(1,3-dimethylpyrazolo[4,5-e]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) 3.44 6.08 -12.62 1 6 0 77 344.44 4 ↓
Mid Mid (pH 6-8) 3.44 6.15 -41.03 0 6 -1 79 343.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1,3-dimethylpyrazolo[4,5-e]pyridin-5-yl)-2-methoxy-5-nitro-benzenesulfonamide N-(1,3-dimethylpyrazolo[4,5-e]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) 1.87 4.75 -46.25 0 10 -1 134 376.374 5 ↓
Mid Mid (pH 6-8) 1.87 4.68 -21.5 1 10 0 132 377.382 5 ↓

Parameters Provided:

ring.id = 122918
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 = 122918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=122918&filter.purchasability=annotated

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