UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11838835
11838835
14952147
14952147
14952153
14952153

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Popular Name: (2R)-N-(3,5-dimethylphenyl)-6-(2,2-dimethylpropanoyl)-6-azaspiro[2.5]octane-2-carboxamide (2R)-N-(3,5-dimethylphenyl)-6-(2…

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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) 4.08 0.79 -11.37 1 4 0 49 342.483 3 ↓

Analogs

14952147
14952147
14952153
14952153
11838833
11838833

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Popular Name: (2S)-N-(3,5-dimethylphenyl)-6-(2,2-dimethylpropanoyl)-6-azaspiro[2.5]octane-2-carboxamide (2S)-N-(3,5-dimethylphenyl)-6-(2…

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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) 4.08 0.72 -15.42 1 4 0 49 342.483 3 ↓

Analogs

11840483
11840483

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Popular Name: (1S)-6-but-2-ynoyl-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide (1S)-6-but-2-ynoyl-N-(3,4-difluo…

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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) 2.78 1.75 -16.79 1 4 0 49 332.35 2 ↓

Analogs

11840482
11840482

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Popular Name: (1R)-6-but-2-ynoyl-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide (1R)-6-but-2-ynoyl-N-(3,4-difluo…

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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) 2.78 1.75 -16.84 1 4 0 49 332.35 2 ↓

Analogs

11841689
11841689

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Popular Name: (2S)-N-(3,5-dimethylphenyl)-6-(3-methylbut-2-enoyl)-6-azaspiro[2.5]octane-2-carboxamide (2S)-N-(3,5-dimethylphenyl)-6-(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) 4.05 0.65 -13.87 1 4 0 49 340.467 3 ↓

Analogs

11841687
11841687

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Popular Name: (2R)-N-(3,5-dimethylphenyl)-6-(3-methylbut-2-enoyl)-6-azaspiro[2.5]octane-2-carboxamide (2R)-N-(3,5-dimethylphenyl)-6-(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) 4.05 0.76 -10.82 1 4 0 49 340.467 3 ↓

Analogs

11999240
11999240

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Popular Name: methyl 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) 1.79 1.32 -17.21 1 6 0 76 362.401 6 ↓

Analogs

11999234
11999234

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Popular Name: methyl 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) 1.79 1.35 -14.2 1 6 0 76 362.401 6 ↓

Analogs

12217190
12217190

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Popular Name: (2R)-6-but-3-enoyl-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide (2R)-6-but-3-enoyl-N-(4-methylsu…

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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) 2.90 -0.27 -12.63 1 4 0 49 344.48 5 ↓

Analogs

12217189
12217189

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Popular Name: (2S)-6-but-3-enoyl-N-(4-methylsulfanylphenyl)-6-azaspiro[2.5]octane-2-carboxamide (2S)-6-but-3-enoyl-N-(4-methylsu…

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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) 2.90 -0.3 -12.5 1 4 0 49 344.48 5 ↓

Parameters Provided:

ring.id = 57913
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 = 57913 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=57913&filter.purchasability=annotated

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