UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: LS-80163 LS-80163

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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) 2.40 6.7 -18.39 2 5 0 63 240.266 2 ↓
Mid Mid (pH 6-8) 2.40 7.19 -31.32 3 5 1 64 241.274 2 ↓
Lo Low (pH 4.5-6) 2.40 7.46 -94.44 4 5 2 65 242.282 2 ↓

Analogs

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Popular Name: 1-Methyl-2-nitro-6-phenylimidazo[4,5-B]pyridine 1-Methyl-2-nitro-6-phenylimidazo…

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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) 2.82 10.55 -12.7 0 6 0 77 254.249 2 ↓
Mid Mid (pH 6-8) 2.82 11 -28.59 1 6 1 78 255.257 2 ↓
Lo Low (pH 4.5-6) 2.82 11.26 -103.9 2 6 2 79 256.265 2 ↓

Parameters Provided:

ring.id = 133496
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 = 133496 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=133496&filter.purchasability=annotated

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