UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14244150
14244150

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Popular Name: [(1R)-1-methyl-2-oxo-2-(9H-purin-6-ylamino)ethyl] [(1R)-1-methyl-2-oxo-2-(9H-purin…

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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) 3.40 9.44 -24.75 3 9 0 130 403.398 6 ↓
Hi High (pH 8-9.5) 3.40 8.96 -43.94 2 9 -1 128 402.39 6 ↓
Hi High (pH 8-9.5) 3.59 7.69 -56.39 2 9 -1 136 402.39 6 ↓

Analogs

14244149
14244149

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Popular Name: [(1S)-1-methyl-2-oxo-2-(9H-purin-6-ylamino)ethyl] [(1S)-1-methyl-2-oxo-2-(9H-purin…

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) 3.41 9.44 -24.81 3 9 0 130 403.398 6 ↓
Hi High (pH 8-9.5) 3.41 8.96 -44.05 2 9 -1 128 402.39 6 ↓

Parameters Provided:

ring.id = 237666
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 = 237666 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=237666&filter.purchasability=annotated

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