UCSF
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Analogs

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Popular Name: (4S)-2-amino-6-chloro-7-hydroxy-4-(4-pyridyl)-4H-chromene-3-carbonitrile (4S)-2-amino-6-chloro-7-hydroxy-…

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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) 1.81 -2.22 -9.77 3 5 0 92 299.717 1 ↓
Lo Low (pH 4.5-6) 1.81 -2.11 -37.73 4 5 1 93 300.725 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-6-chloro-7-hydroxy-4-(4-pyridyl)-4H-chromene-3-carbonitrile (4R)-2-amino-6-chloro-7-hydroxy-…

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) 1.81 -2.21 -9.61 3 5 0 92 299.717 1 ↓
Lo Low (pH 4.5-6) 1.81 -2.1 -38.45 4 5 1 93 300.725 1 ↓

Parameters Provided:

ring.id = 220939
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 = 220939 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=220939&filter.purchasability=annotated

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