UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(4S)-1-allyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(3-pyri 3-[(4S)-1-allyl-2,5-dioxo-4-(3-p…

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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) 3.68 10.58 -23.48 2 9 0 104 523.593 10 ↓
Lo Low (pH 4.5-6) 3.68 11.05 -57.33 3 9 1 105 524.601 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4R)-1-allyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(3-pyri 3-[(4R)-1-allyl-2,5-dioxo-4-(3-p…

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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) 3.68 10.65 -23.16 2 9 0 104 523.593 10 ↓
Lo Low (pH 4.5-6) 3.68 11.12 -57.61 3 9 1 105 524.601 10 ↓

Parameters Provided:

ring.id = 20525
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl1 = google_adsense
iosrct = adnet
iosrcn = adwords
iocnl3 = legacy

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 = 20525 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=20525&filter.purchasability=annotated

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