UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpyrazolo[1,5-a]pyrimidine 7-[3-chloro-5-(trifluoromethyl)-…

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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) 2.83 7.54 -9.28 0 4 0 43 312.682 2 ↓

Analogs

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Popular Name: N-isopropyl-7-(2-pyridyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide N-isopropyl-7-(2-pyridyl)pyrazol…

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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) 0.89 5.37 -22.91 1 6 0 72 281.319 3 ↓
Lo Low (pH 4.5-6) 0.89 5.49 -49.8 2 6 1 73 282.327 3 ↓

Analogs

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Popular Name: N-ethyl-7-(2-pyridyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide N-ethyl-7-(2-pyridyl)pyrazolo[1,…

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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) 0.60 4.55 -22.9 1 6 0 72 267.292 3 ↓
Lo Low (pH 4.5-6) 0.60 4.67 -50.03 2 6 1 73 268.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-7-(2-pyridyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide N-methyl-7-(2-pyridyl)pyrazolo[1…

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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) 0.22 3.71 -23.44 1 6 0 72 253.265 2 ↓
Lo Low (pH 4.5-6) 0.22 3.82 -50.49 2 6 1 73 254.273 2 ↓

Parameters Provided:

ring.id = 128679
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 = 128679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=128679&filter.purchasability=annotated

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