UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(3-fluoro-4-hydroxy-phenyl)-3-azaspiro[4.6]undecane-2,4-dione 3-(3-fluoro-4-hydroxy-phenyl)-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) 2.72 5.61 -12.12 1 4 0 58 291.322 1 ↓
Hi High (pH 8-9.5) 2.72 6.37 -54 0 4 -1 60 290.314 1 ↓

Analogs

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Popular Name: 3-[4-(hydroxymethyl)phenyl]-3-azaspiro[4.6]undecane-2,4-dione 3-[4-(hydroxymethyl)phenyl]-3-az…

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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) 2.18 5.74 -12.69 1 4 0 58 287.359 2 ↓

Analogs

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Popular Name: 3-(3-hydroxy-2-methyl-phenyl)-3-azaspiro[4.6]undecane-2,4-dione 3-(3-hydroxy-2-methyl-phenyl)-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) 3.19 6.51 -11.39 1 4 0 58 287.359 1 ↓

Analogs

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Popular Name: 3-(3-hydroxy-4-methyl-phenyl)-3-azaspiro[4.6]undecane-2,4-dione 3-(3-hydroxy-4-methyl-phenyl)-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) 3.21 6.31 -12.32 1 4 0 58 287.359 1 ↓

Analogs

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Popular Name: 3-(2-fluoro-4-hydroxy-phenyl)-3-azaspiro[4.6]undecane-2,4-dione 3-(2-fluoro-4-hydroxy-phenyl)-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) 2.46 5.51 -12.29 1 4 0 58 291.322 1 ↓

Analogs

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Popular Name: 3-(4-chloro-3-hydroxy-phenyl)-3-azaspiro[4.6]undecane-2,4-dione 3-(4-chloro-3-hydroxy-phenyl)-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) 3.23 6.11 -11.19 1 4 0 58 307.777 1 ↓
Hi High (pH 8-9.5) 3.23 6.87 -54.3 0 4 -1 60 306.769 1 ↓

Analogs

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Popular Name: 3-(3-chloro-4-hydroxy-phenyl)-3-azaspiro[4.6]undecane-2,4-dione 3-(3-chloro-4-hydroxy-phenyl)-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) 3.23 6.09 -11.32 1 4 0 58 307.777 1 ↓
Hi High (pH 8-9.5) 3.23 6.85 -49.98 0 4 -1 60 306.769 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chloro-4-hydroxy-phenyl)-3-azaspiro[4.6]undecane-2,4-dione 3-(2-chloro-4-hydroxy-phenyl)-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) 2.97 6.2 -11.07 1 4 0 58 307.777 1 ↓
Hi High (pH 8-9.5) 2.97 6.96 -48.9 0 4 -1 60 306.769 1 ↓

Analogs

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Popular Name: 3-[2-(hydroxymethyl)phenyl]-3-azaspiro[4.6]undecane-2,4-dione 3-[2-(hydroxymethyl)phenyl]-3-az…

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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) 2.13 6.05 -11.76 1 4 0 58 287.359 2 ↓

Analogs

4377601
4377601
4377600
4377600

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Popular Name: 3-(3-ethynylphenyl)-3-azaspiro[4.6]undecane-2,4-dione 3-(3-ethynylphenyl)-3-azaspiro[4…

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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) 2.58 9.6 -12.21 0 3 0 37 281.355 1 ↓

Parameters Provided:

ring.id = 537650
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 = 537650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=537650&filter.purchasability=annotated

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