UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-chloro-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)benzoic 4-chloro-3-(spiro[1,3-benzodioxo…

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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) 5.09 6.37 -50.51 1 7 -1 105 422.866 4 ↓
Hi High (pH 8-9.5) 5.09 6.46 -100.79 0 7 -2 107 421.858 4 ↓

Analogs

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Popular Name: (E)-3-[3,4-dimethoxy-5-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)phenyl]prop-2-enoic (E)-3-[3,4-dimethoxy-5-(spiro[1,…

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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) 4.31 7.35 -53.61 1 9 -1 123 474.511 7 ↓
Hi High (pH 8-9.5) 4.31 7.45 -98.66 0 9 -2 125 473.503 7 ↓

Analogs

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Popular Name: 4-methoxy-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)benzoic 4-methoxy-3-(spiro[1,3-benzodiox…

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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) 4.47 5.81 -54.56 1 8 -1 114 418.447 5 ↓
Hi High (pH 8-9.5) 4.47 5.89 -107.78 0 8 -2 116 417.439 5 ↓

Analogs

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Popular Name: 2-hydroxy-5-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)benzoic 2-hydroxy-5-(spiro[1,3-benzodiox…

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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) 4.48 4.32 -56.31 2 8 -1 125 404.42 4 ↓
Hi High (pH 8-9.5) 4.48 4.41 -108.31 1 8 -2 127 403.412 4 ↓

Analogs

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Popular Name: 2-bromo-5-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)benzoic 2-bromo-5-(spiro[1,3-benzodioxol…

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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) 4.88 6.74 -52.3 1 7 -1 105 467.317 4 ↓
Hi High (pH 8-9.5) 4.88 6.83 -103.34 0 7 -2 107 466.309 4 ↓

Analogs

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Popular Name: (E)-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)phenyl]prop-2-enoic (E)-3-[4-(spiro[1,3-benzodioxole…

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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) 4.54 7.49 -52.82 1 7 -1 105 414.459 5 ↓
Hi High (pH 8-9.5) 4.54 7.58 -92.37 0 7 -2 107 413.451 5 ↓

Analogs

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Popular Name: 2-methyl-5-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)benzoic 2-methyl-5-(spiro[1,3-benzodioxo…

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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) 4.52 6.78 -54.73 1 7 -1 105 402.448 4 ↓
Hi High (pH 8-9.5) 4.52 6.87 -108.92 0 7 -2 107 401.44 4 ↓

Analogs

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Popular Name: 2-fluoro-5-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)benzoic 2-fluoro-5-(spiro[1,3-benzodioxo…

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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) 4.23 6.28 -55.99 1 7 -1 105 406.411 4 ↓
Hi High (pH 8-9.5) 4.23 6.36 -105.01 0 7 -2 107 405.403 4 ↓

Analogs

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Popular Name: 4-bromo-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)benzoic 4-bromo-3-(spiro[1,3-benzodioxol…

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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) 5.22 6.52 -50.31 1 7 -1 105 467.317 4 ↓
Hi High (pH 8-9.5) 5.22 6.6 -100.43 0 7 -2 107 466.309 4 ↓

Analogs

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Popular Name: 4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)benzoic 4-(spiro[1,3-benzodioxole-2,1'-c…

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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) 4.48 6.27 -51.53 1 7 -1 105 388.421 4 ↓
Hi High (pH 8-9.5) 4.48 6.35 -94.21 0 7 -2 107 387.413 4 ↓

Analogs

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Popular Name: 3-[4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)phenyl]propanoic 3-[4-(spiro[1,3-benzodioxole-2,1…

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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) 4.51 7.88 -50.46 1 7 -1 105 416.475 6 ↓
Hi High (pH 8-9.5) 4.51 7.97 -91.95 0 7 -2 107 415.467 6 ↓

Analogs

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Popular Name: 3,4-dimethyl-5-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)benzoic 3,4-dimethyl-5-(spiro[1,3-benzod…

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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) 5.23 7.56 -59.48 1 7 -1 105 416.475 4 ↓
Hi High (pH 8-9.5) 5.23 7.64 -107.55 0 7 -2 107 415.467 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylsulfamoyl)benzoic 4-methyl-3-(spiro[1,3-benzodioxo…

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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) 4.86 7.03 -57.93 1 7 -1 105 402.448 4 ↓
Hi High (pH 8-9.5) 4.86 7.12 -105.57 0 7 -2 107 401.44 4 ↓

Parameters Provided:

ring.id = 130986
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 = 130986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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