UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

31993973
31993973
31993976
31993976
31993990
31993990
31993993
31993993
16914435
16914435

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Popular Name: [(5R)-9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(4-hydroxyphenyl)methanone [(5R)-9-(2,2-dimethylpropyl)-2,9…

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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) 2.76 7.85 -50.25 2 4 1 45 331.48 3 ↓
Hi High (pH 8-9.5) 2.76 8.65 -73.1 1 4 0 48 330.472 3 ↓

Analogs

31993973
31993973
31993976
31993976
31993990
31993990
31993993
31993993
16914435
16914435

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-9-(2,2-dimethylpropyl)-2,9-diazaspiro[4.5]decan-2-yl]-(4-hydroxyphenyl)methanone [(5S)-9-(2,2-dimethylpropyl)-2,9…

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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) 2.76 7.84 -44.77 2 4 1 45 331.48 3 ↓
Hi High (pH 8-9.5) 2.76 8.63 -70.96 1 4 0 48 330.472 3 ↓

Analogs

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Popular Name: [(5S)-3,7-diazaspiro[4.5]decan-3-yl]-(2-ethoxyphenyl)methanone [(5S)-3,7-diazaspiro[4.5]decan-3…

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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) 1.88 7.2 -47.46 2 4 1 46 289.399 3 ↓

Analogs

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Popular Name: [(5R)-3,7-diazaspiro[4.5]decan-3-yl]-(2-ethoxyphenyl)methanone [(5R)-3,7-diazaspiro[4.5]decan-3…

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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) 1.88 7.32 -55.14 2 4 1 46 289.399 3 ↓

Analogs

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Popular Name: [(5S)-3,7-diazaspiro[4.5]decan-3-yl]-[4-(methylamino)phenyl]methanone [(5S)-3,7-diazaspiro[4.5]decan-3…

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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) 0.80 4.72 -46.35 3 4 1 49 274.388 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-3,7-diazaspiro[4.5]decan-3-yl]-[4-(methylamino)phenyl]methanone [(5R)-3,7-diazaspiro[4.5]decan-3…

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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) 0.80 4.85 -53.61 3 4 1 49 274.388 2 ↓

Analogs

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Popular Name: [(5S)-3,7-diazaspiro[4.5]decan-3-yl]-(2,4-difluoro-3-methoxy-phenyl)methanone [(5S)-3,7-diazaspiro[4.5]decan-3…

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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) 1.18 5.48 -51.81 2 4 1 46 311.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-3,7-diazaspiro[4.5]decan-3-yl]-(2,4-difluoro-3-methoxy-phenyl)methanone [(5R)-3,7-diazaspiro[4.5]decan-3…

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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) 1.18 5.61 -61.51 2 4 1 46 311.352 2 ↓

Parameters Provided:

ring.id = 22985
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iid = 191540506
iosrct = affiliate
iosrcn = axeso

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 = 22985 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=22985&filter.purchasability=annotated

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