UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

538562
538562

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Popular Name: (4S)-5-acetyl-2-amino-4-(o-tolyl)-6-phenyl-4H-pyran-3-carbonitrile (4S)-5-acetyl-2-amino-4-(o-tolyl…

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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) 2.85 8.16 -7.54 2 4 0 76 330.387 3 ↓

Analogs

538560
538560

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Popular Name: (4R)-5-acetyl-2-amino-4-(o-tolyl)-6-phenyl-4H-pyran-3-carbonitrile (4R)-5-acetyl-2-amino-4-(o-tolyl…

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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) 2.85 8.37 -8.5 2 4 0 76 330.387 3 ↓

Analogs

2799244
2799244

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Popular Name: (4R)-4-(4-allyloxy-3-chloro-5-methoxy-phenyl)-6-amino-5-cyano-2-phenyl-4H-pyran-3-carboxylic-acid-et (4R)-4-(4-allyloxy-3-chloro-5-me…

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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) 4.71 10.42 -10.98 2 7 0 104 466.921 9 ↓

Analogs

2799243
2799243

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Popular Name: (4S)-4-(4-allyloxy-3-chloro-5-methoxy-phenyl)-6-amino-5-cyano-2-phenyl-4H-pyran-3-carboxylic-acid-et (4S)-4-(4-allyloxy-3-chloro-5-me…

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) 4.71 10.42 -10.97 2 7 0 104 466.921 9 ↓

Parameters Provided:

ring.id = 220999
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 = 220999 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=220999&filter.purchasability=annotated

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