UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33727336
33727336

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Popular Name: 2-ethyl-3-methyl-1-(p-anisidino)pyrido[1,2-a]benzimidazole-4-carbonitrile 2-ethyl-3-methyl-1-(p-anisidino)…

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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) 5.90 2.39 -14.49 1 5 0 62 356.429 4 ↓

Analogs

5454816
5454816
6897355
6897355
9359546
9359546
4674693
4674693

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Popular Name: (4-butylphenyl)amino-methyl-BLAHcarbonitrile (4-butylphenyl)amino-methyl-BLAH…

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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) 6.87 13.74 -14.84 1 4 0 53 354.457 5 ↓

Parameters Provided:

ring.id = 221797
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 = 221797 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221797&filter.purchasability=annotated

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