UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-[4-(2-hydroxyethylamino)-1-methyl-pyrazolo[5,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol 2-[4-[4-(2-hydroxyethylamino)-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) -0.34 -1.41 -16.12 3 9 0 103 321.385 6 ↓

Analogs

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Popular Name: 1-[4-(1-tert-butylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-methoxy-ethanone 1-[4-(1-tert-butylpyrazolo[3,4-d…

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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) 1.43 9.19 -16.63 0 8 0 76 332.408 4 ↓

Analogs

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Popular Name: 1-[4-(1-tert-butylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-methyl-propan-1-one 1-[4-(1-tert-butylpyrazolo[3,4-d…

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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) 2.57 10.27 -13.26 0 7 0 67 330.436 3 ↓

Parameters Provided:

ring.id = 98711
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 = 98711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=98711&filter.purchasability=annotated

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