UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[(1S)-1-[4-(difluoromethoxy)ph…

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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) 3.38 8.91 -9.77 0 5 0 53 336.367 5 ↓

Analogs

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Popular Name: 4-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]sulfanyl-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[(1R)-1-[4-(difluoromethoxy)ph…

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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) 3.38 8.92 -9.81 0 5 0 53 336.367 5 ↓

Analogs

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Popular Name: methyl 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) 2.33 8.99 -10.44 0 6 0 70 332.36 5 ↓

Analogs

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Popular Name: 4-[(5-bromo-2-fluoro-phenyl)methylsulfanyl]-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[(5-bromo-2-fluoro-phenyl)meth…

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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) 3.30 9.12 -7.54 0 4 0 44 353.22 3 ↓

Parameters Provided:

ring.id = 181783
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 = 181783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=181783&filter.purchasability=annotated

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