UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49307939
49307939

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Popular Name: N-[(1S)-1-(2,5-dimethylthiazol-4-yl)ethyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(1S)-1-(2,5-dimethylthiazol-4…

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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) 2.08 6.08 -9.83 1 5 0 56 301.419 3 ↓

Analogs

49307939
49307939

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Popular Name: N-[(1R)-1-(2,5-dimethylthiazol-4-yl)ethyl]-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-amine N-[(1R)-1-(2,5-dimethylthiazol-4…

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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) 2.08 6.11 -9.86 1 5 0 56 301.419 3 ↓

Analogs

37797436
37797436
49307939
49307939

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Popular Name: 1,3-dimethyl-N-[(2-methylthiazol-4-yl)methyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(2-methylthiazol…

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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) 1.30 4.59 -10.53 1 5 0 56 273.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1S)-1-(2-methylthiazol-4-yl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1S)-1-(2-methyl…

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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) 1.86 5.49 -9.93 1 5 0 56 287.392 3 ↓

Analogs

49307939
49307939

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-N-[(1R)-1-(2-methylthiazol-4-yl)ethyl]pyrazolo[3,4-b]pyridin-5-amine 1,3-dimethyl-N-[(1R)-1-(2-methyl…

Find On: PubMed — Wikipedia — Google

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) 1.86 5.49 -9.9 1 5 0 56 287.392 3 ↓

Parameters Provided:

ring.id = 140004
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 = 140004 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=140004&filter.purchasability=annotated

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