UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[3-oxo-8-[4-(p-tolyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-phenylpropyl)acetami 2-[3-oxo-8-[4-(p-tolyl)piperazin…

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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) 3.27 13.52 -18.23 1 9 0 88 485.592 8 ↓

Analogs

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Popular Name: 2-[8-[4-(o-tolyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-phenylpropyl)acetami 2-[8-[4-(o-tolyl)piperazin-1-yl]…

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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) 3.22 14.32 -17.35 1 9 0 88 485.592 8 ↓
Mid Mid (pH 6-8) 3.22 14.21 -49.83 2 9 1 89 486.6 8 ↓

Analogs

35425732
35425732

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Popular Name: N-[(1S)-1-methyl-3-phenyl-propyl]-2-[8-[4-(o-tolyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyraz N-[(1S)-1-methyl-3-phenyl-propyl…

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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) 3.55 15.32 -17.49 1 9 0 88 499.619 8 ↓

Analogs

35425732
35425732

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Popular Name: N-[(1R)-1-methyl-3-phenyl-propyl]-2-[8-[4-(o-tolyl)piperazin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyraz N-[(1R)-1-methyl-3-phenyl-propyl…

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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) 3.55 15.32 -17.54 1 9 0 88 499.619 8 ↓

Parameters Provided:

ring.id = 376548
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 = 376548 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=376548&filter.purchasability=annotated

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