UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14244152
14244152

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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) -0.11 4.21 -26.34 4 11 0 162 328.292 5 ↓
Hi High (pH 8-9.5) 0.08 2.47 -58.51 3 11 -1 168 327.284 5 ↓
Hi High (pH 8-9.5) -0.11 3.73 -45.67 3 11 -1 160 327.284 5 ↓

Analogs

14244151
14244151

Draw Identity 99% 90% 80% 70%

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) -0.11 4.21 -26.39 4 11 0 162 328.292 5 ↓
Hi High (pH 8-9.5) 0.08 2.47 -58.64 3 11 -1 168 327.284 5 ↓
Hi High (pH 8-9.5) -0.11 3.73 -45.75 3 11 -1 160 327.284 5 ↓

Parameters Provided:

ring.id = 237667
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 = 237667 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=237667&filter.purchasability=annotated

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