UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(4-fluorophenyl)-1,4-diazaspiro[4.6]undec-1-en-3-one 2-(4-fluorophenyl)-1,4-diazaspir…

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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) 3.44 4.75 -4.77 1 3 0 41 260.312 1 ↓

Analogs

4891317
4891317
6818734
6818734

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Popular Name: 2-(4-chlorophenyl)-1,4-diazaspiro[4.6]undec-1-en-3-one 2-(4-chlorophenyl)-1,4-diazaspir…

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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) 3.96 -3.23 -4.45 1 3 0 41 276.767 1 ↓

Analogs

4891116
4891116

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Popular Name: 2-(4-bromophenyl)-1,4-diazaspiro[4.6]undec-1-en-3-one 2-(4-bromophenyl)-1,4-diazaspiro…

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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) 4.09 5.31 -4.47 1 3 0 41 321.218 1 ↓

Analogs

4891139
4891139
4891145
4891145

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Popular Name: 2-(3,4-dichlorophenyl)-1,4-diazaspiro[4.6]undec-1-en-3-one 2-(3,4-dichlorophenyl)-1,4-diaza…

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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) 4.56 -3.35 -4.01 1 3 0 41 311.212 1 ↓

Parameters Provided:

ring.id = 249738
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 = 249738 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=249738&filter.purchasability=annotated

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