UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12949156
12949156
12949160
12949160
12949162
12949162
12949165
12949165

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Popular Name: (4R,5R,6S)-4-(2-fluorophenyl)-6-hydroxy-1-[(1S)-2-methoxy-1-methyl-ethyl]-6-methyl-N-(5-methylisoxaz (4R,5R,6S)-4-(2-fluorophenyl)-6-…

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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) 2.20 4.76 -15.3 3 8 0 100 436.509 6 ↓

Analogs

12949156
12949156
12949160
12949160
12949162
12949162
12949165
12949165

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S,6S)-4-(2-fluorophenyl)-6-hydroxy-1-[(1S)-2-methoxy-1-methyl-ethyl]-6-methyl-N-(5-methylisoxaz (4R,5S,6S)-4-(2-fluorophenyl)-6-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.20 8.03 -15.52 3 8 0 100 436.509 6 ↓

Analogs

12949156
12949156
12949160
12949160
12949162
12949162
12949165
12949165

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R,6S)-4-(2-fluorophenyl)-6-hydroxy-1-[(1S)-2-methoxy-1-methyl-ethyl]-6-methyl-N-(5-methylisoxaz (4S,5R,6S)-4-(2-fluorophenyl)-6-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.20 4.37 -16.07 3 8 0 100 436.509 6 ↓

Analogs

12949156
12949156
12949160
12949160
12949162
12949162
12949165
12949165

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S,6S)-4-(2-fluorophenyl)-6-hydroxy-1-[(1S)-2-methoxy-1-methyl-ethyl]-6-methyl-N-(5-methylisoxaz (4S,5S,6S)-4-(2-fluorophenyl)-6-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.20 8.75 -15.06 3 8 0 100 436.509 6 ↓

Parameters Provided:

ring.id = 557615
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 = 557615 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=557615&filter.purchasability=annotated

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