UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

48998048
48998048
48998049
48998049
48998280
48998280
48998301
48998301
48998302
48998302

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

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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) 0.56 6.12 -14.52 2 11 0 124 444.492 5 ↓

Analogs

48998048
48998048
48998049
48998049
48998280
48998280
48998301
48998301
48998302
48998302

Draw Identity 99% 90% 80% 70%

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

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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) 1.18 8.53 -13.84 1 11 0 113 458.519 6 ↓

Analogs

48998047
48998047
48998048
48998048
48998049
48998049
48998301
48998301
48998302
48998302

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[9-[(3aS,4S,6R,6aR)-4-(cyclopropylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3 (2S)-1-[9-[(3aS,4S,6R,6aR)-4-(cy…

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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) 0.49 5.38 -20.88 3 12 0 147 457.491 5 ↓

Analogs

26942218
26942218
26942237
26942237

Draw Identity 99% 90% 80% 70%

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

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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) 0.29 5.06 -14.84 2 11 0 124 430.465 4 ↓

Parameters Provided:

ring.id = 603136
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 = 603136 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=603136&filter.purchasability=annotated

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