UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48998048
48998048
48998074
48998074
48998075
48998075
48998280
48998280
48998281
48998281

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Popular Name: (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-2,2-dimethyl-3a,4,6, (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(2…

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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) 0.57 5.39 -14.52 2 11 0 124 432.481 5 ↓

Analogs

48998048
48998048
48998049
48998049
48998074
48998074
48998280
48998280
48998281
48998281

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]purin-9-yl]-2,2-dimethyl-3a,4,6, (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(2…

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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) 1.19 7.79 -13.76 1 11 0 113 446.508 6 ↓

Analogs

49031342
49031342
49031345
49031345
49031348
49031348
49031350
49031350
22055699
22055699

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(3R)-3-hydroxypyrrolidin-1-yl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetra (3aS,4S,6R,6aR)-N-ethyl-6-[6-[(3…

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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) 0.30 4.32 -14.82 2 11 0 124 418.454 4 ↓

Parameters Provided:

ring.id = 603182
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 = 603182 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=603182&filter.purchasability=annotated

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