UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-pyridylmethyl)acetamide 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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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) 3.43 10.5 -21.7 2 9 0 111 475.549 10 ↓
Lo Low (pH 4.5-6) 3.43 10.78 -57.39 3 9 1 112 476.557 10 ↓

Analogs

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Popular Name: 2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-pyridylmethyl)acetamide 2-[4-(1,3-dimethyl-2,4-dioxo-5H-…

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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) 1.67 7.07 -22.28 2 9 0 111 419.441 6 ↓
Lo Low (pH 4.5-6) 1.67 7.35 -57.73 3 9 1 112 420.449 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-pyridylmethyl)acetam 2-[4-(1-methyl-2,4-dioxo-3-propy…

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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) 2.55 8.81 -22.01 2 9 0 111 447.495 8 ↓
Lo Low (pH 4.5-6) 2.55 9.09 -57.35 3 9 1 112 448.503 8 ↓

Parameters Provided:

ring.id = 224167
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 = 224167 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=224167&filter.purchasability=annotated

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