UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12402120
12402120
12402121
12402121
12402122
12402122

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Popular Name: (3aS,6S,7aR)-3-(4-methoxyphenyl)-6-[(5R)-3-(4-methoxyphenyl)-5-methyl-4H-isoxazol-5-yl]-3a-methyl-5, (3aS,6S,7aR)-3-(4-methoxyphenyl)…

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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) 4.38 1.91 -14.21 0 7 0 79 448.519 5 ↓

Analogs

12402121
12402121
12402122
12402122
19962
19962
12402119
12402119

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6S,7aR)-3-(4-methoxyphenyl)-6-[(5S)-3-(4-methoxyphenyl)-5-methyl-4H-isoxazol-5-yl]-3a-methyl-5, (3aS,6S,7aR)-3-(4-methoxyphenyl)…

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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) 4.38 1.86 -17.94 0 7 0 79 448.519 5 ↓

Analogs

12402122
12402122
19962
19962
12402119
12402119
12402120
12402120

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6S,7aS)-3-(4-methoxyphenyl)-6-[(5R)-3-(4-methoxyphenyl)-5-methyl-4H-isoxazol-5-yl]-3a-methyl-5, (3aS,6S,7aS)-3-(4-methoxyphenyl)…

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) 4.38 1.98 -12.77 0 7 0 79 448.519 5 ↓

Analogs

19962
19962
12402119
12402119
12402120
12402120

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6S,7aS)-3-(4-methoxyphenyl)-6-[(5S)-3-(4-methoxyphenyl)-5-methyl-4H-isoxazol-5-yl]-3a-methyl-5, (3aS,6S,7aS)-3-(4-methoxyphenyl)…

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) 4.38 1.89 -18.53 0 7 0 79 448.519 5 ↓

Parameters Provided:

ring.id = 100756
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 = 100756 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=100756&filter.purchasability=annotated

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