UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one 3-[4-(4-methoxyphenyl)piperazine…

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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) 1.00 6.13 -19.62 1 8 0 83 367.409 3 ↓
Hi High (pH 8-9.5) 1.46 4.78 -49.04 0 8 -1 86 366.401 3 ↓

Analogs

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Popular Name: 3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one 3-[4-(4-fluorophenyl)piperazine-…

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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) 1.11 6.92 -19.47 1 7 0 74 355.373 2 ↓
Hi High (pH 8-9.5) 1.56 5.56 -48.17 0 7 -1 77 354.365 2 ↓

Analogs

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Popular Name: 3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-5-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one 3-[4-(4-chlorophenyl)piperazine-…

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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) 1.62 7.36 -18.68 1 7 0 74 371.828 2 ↓
Hi High (pH 8-9.5) 2.08 6.01 -47.51 0 7 -1 77 370.82 2 ↓

Parameters Provided:

ring.id = 503603
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 = 503603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=503603&filter.purchasability=annotated

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