UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanamine [(2R)-1-(7H-purin-6-yl)pyrrolidi…

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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) 0.05 4.52 -48.95 4 6 1 85 219.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanamine [(2S)-1-(7H-purin-6-yl)pyrrolidi…

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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) 0.05 4.52 -48.91 4 6 1 85 219.272 2 ↓

Analogs

38580010
38580010

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Popular Name: (3S)-1-(2-chloro-9-isopropyl-purin-6-yl)pyrrolidin-3-ol (3S)-1-(2-chloro-9-isopropyl-pur…

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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) 2.15 5.7 -12.37 1 6 0 67 281.747 2 ↓

Analogs

38580009
38580009

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Popular Name: (3R)-1-(2-chloro-9-isopropyl-purin-6-yl)pyrrolidin-3-ol (3R)-1-(2-chloro-9-isopropyl-pur…

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) 2.15 5.7 -12.02 1 6 0 67 281.747 2 ↓

Parameters Provided:

ring.id = 109043
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 = 109043 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=109043&filter.purchasability=annotated

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