UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[3-(3,5-dichloro-1-hydroxy-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[3-(3,5-dichloro-1-hydroxy-4-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) 2.30 6.77 -62.83 1 10 -1 150 384.111 2 ↓
Lo Low (pH 4.5-6) 2.30 5.79 -18.69 2 10 0 147 385.119 2 ↓

Analogs

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Popular Name: 5-[(3Z)-3-(2-chloro-1-hydroxy-4-pyridylidene)-1,2,4-oxadiazol-5-yl]-3-nitro-1,2-benzoquinone 5-[(3Z)-3-(2-chloro-1-hydroxy-4-…

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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) 1.89 5.47 -78.03 1 10 -1 150 349.666 2 ↓
Lo Low (pH 4.5-6) 1.89 4.67 -101.39 2 10 0 147 350.674 2 ↓

Parameters Provided:

ring.id = 14579
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 = 14579 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14579&filter.purchasability=annotated

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