UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

9560172
9560172

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Popular Name: 2-[[3-(3,5-dimethylphenyl)-8-methyl-2-oxo-9-thia-3,5-diazabicyclo[4.3.0]nona-4,10-dien-4-yl]sulfanyl 2-[[3-(3,5-dimethylphenyl)-8-met…

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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) 3.82 0.49 -20.26 1 7 0 90 442.566 5 ↓

Analogs

9560171
9560171

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Popular Name: 2-[[3-(3,5-dimethylphenyl)-8-methyl-2-oxo-9-thia-3,5-diazabicyclo[4.3.0]nona-4,10-dien-4-yl]sulfanyl 2-[[3-(3,5-dimethylphenyl)-8-met…

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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) 3.82 0.49 -20.23 1 7 0 90 442.566 5 ↓

Analogs

9560196
9560196

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Popular Name: 2-[[4-(4-fluorophenyl)-8-methyl-5-oxo-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl]sulfanyl]-N- 2-[[4-(4-fluorophenyl)-8-methyl-…

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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) 2.74 0.59 -18.7 1 7 0 90 432.502 5 ↓

Analogs

9560195
9560195

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Popular Name: 2-[[4-(4-fluorophenyl)-8-methyl-5-oxo-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl]sulfanyl]-N- 2-[[4-(4-fluorophenyl)-8-methyl-…

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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) 2.74 0.58 -18.71 1 7 0 90 432.502 5 ↓

Parameters Provided:

ring.id = 7452
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 = 7452 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=7452&filter.purchasability=annotated

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