UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(tert-butyl)-4-[(Z)-1-naphthylmethylidene]-1-phenyl-1H-pyrazol-5-one 3-(tert-butyl)-4-[(Z)-1-naphthyl…

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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) 5.74 13.08 -12.96 0 3 0 35 354.453 3 ↓

Analogs

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Popular Name: (4Z)-4-[(2-hydroxy-1-naphthyl)methylene]-5-methyl-2-phenyl-pyrazol-3-one (4Z)-4-[(2-hydroxy-1-naphthyl)me…

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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) 3.95 9.18 -18.36 1 4 0 55 328.371 2 ↓
Hi High (pH 8-9.5) 3.95 9.33 -44.9 0 4 -1 58 327.363 2 ↓
Hi High (pH 8-9.5) 3.95 11.05 -58.88 0 4 -1 58 327.363 2 ↓

Analogs

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Popular Name: (4Z)-4-[(2-hydroxy-1-naphthyl)methylene]-5-methyl-2-(p-tolyl)pyrazol-3-one (4Z)-4-[(2-hydroxy-1-naphthyl)me…

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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) 4.40 9.87 -18.35 1 4 0 55 342.398 2 ↓
Hi High (pH 8-9.5) 4.40 11.74 -59.1 0 4 -1 58 341.39 2 ↓

Parameters Provided:

ring.id = 18689
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 = 18689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=18689&filter.purchasability=annotated

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