UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8,9-dimethyl-N6-(1-methylpyrazol-3-yl)purine-2,6-diamine 8,9-dimethyl-N6-(1-methylpyrazol…

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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) 1.28 6.92 -15.34 3 8 0 99 258.289 2 ↓
Lo Low (pH 4.5-6) 1.28 7.4 -33.78 4 8 1 101 259.297 2 ↓
Lo Low (pH 4.5-6) 1.28 6.6 -28.01 4 8 1 101 259.297 2 ↓

Analogs

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Popular Name: N6-(1,5-dimethylpyrazol-3-yl)-8,9-dimethyl-purine-2,6-diamine N6-(1,5-dimethylpyrazol-3-yl)-8,…

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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) 1.50 7.39 -15.6 3 8 0 99 272.316 2 ↓
Lo Low (pH 4.5-6) 1.50 7.86 -33.68 4 8 1 101 273.324 2 ↓

Analogs

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Popular Name: 2-chloro-N-(1,5-dimethylpyrazol-3-yl)-9-isopropyl-purin-6-amine 2-chloro-N-(1,5-dimethylpyrazol-…

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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) 3.34 9.32 -12.84 1 7 0 73 305.773 3 ↓
Lo Low (pH 4.5-6) 3.34 9.48 -29.38 2 7 1 75 306.781 3 ↓

Parameters Provided:

ring.id = 170764
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 = 170764 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=170764&filter.purchasability=annotated

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