UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2788759
2788759
34964321
34964321
34964323
34964323

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Popular Name: (4S)-6-amino-1,3-diphenyl-4-quinoxalin-2-yl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4S)-6-amino-1,3-diphenyl-4-quin…

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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) 4.27 -1.23 -14.22 2 7 0 102 442.482 3 ↓

Analogs

34964321
34964321
34964323
34964323
2788758
2788758

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-amino-1,3-diphenyl-4-quinoxalin-2-yl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile (4R)-6-amino-1,3-diphenyl-4-quin…

Find On: PubMed — Wikipedia — Google

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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) 4.27 8.53 -16.02 2 7 0 103 442.482 3 ↓
Lo Low (pH 4.5-6) 4.27 8.87 -61.91 3 7 1 104 443.49 3 ↓

Parameters Provided:

ring.id = 236319
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 = 236319 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=236319&filter.purchasability=annotated

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