UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4E)-4-[3-(4-bromo-1-oxido-pyridin-1-ium-3-yl)-2H-1,2,4-oxadiazol-5-ylidene]-2-hydroxy-6-nitro-cyclo (4E)-4-[3-(4-bromo-1-oxido-pyrid…

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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) 0.90 5.4 -117.58 0 10 -2 152 393.109 2 ↓

Analogs

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Popular Name: (4E)-2-hydroxy-4-[3-(2-morpholino-1-oxido-pyridin-1-ium-3-yl)-2H-1,2,4-oxadiazol-5-ylidene]-6-nitro- (4E)-2-hydroxy-4-[3-(2-morpholin…

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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) 0.23 6.93 -127.5 0 12 -2 164 399.319 3 ↓

Analogs

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Popular Name: 5-amino-2-[3-(p-tolyl)-1,2,4-oxadiazol-5-yl]phenol 5-amino-2-[3-(p-tolyl)-1,2,4-oxa…

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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) 2.96 3.46 -11.34 3 5 0 85 267.288 2 ↓
Mid Mid (pH 6-8) 2.50 4.03 -26.44 3 5 0 85 267.288 1 ↓
Mid Mid (pH 6-8) 2.50 4.07 -50.36 2 5 -1 83 266.28 1 ↓

Parameters Provided:

ring.id = 14646
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 = 14646 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14646&filter.purchasability=annotated

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