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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    16614119
    16614119
    4914393
    4914393
    4914398
    4914398

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(benzenesulfonyl)-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(benzenesulfonyl)-N-(5-me…

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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) 1.27 -3.51 -19.27 1 7 0 93 335.385 4 ↓

    Analogs

    4925133
    4925133
    5073264
    5073264
    5095786
    5095786

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(4-fluorophenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(4-fluorophenyl)sulfonyl-…

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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) 1.44 -2.77 -17.99 1 7 0 93 353.375 4 ↓

    Analogs

    12446684
    12446684
    16646199
    16646199
    16646201
    16646201
    6440044
    6440044
    6440647
    6440647

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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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) 1.95 -3.66 -17.73 1 7 0 93 369.83 4 ↓

    Analogs

    16646206
    16646206
    16646209
    16646209
    33586364
    33586364
    33674220
    33674220
    4239838
    4239838

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(4-bromophenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(4-bromophenyl)sulfonyl-N…

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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) 2.08 -4.27 -17.64 1 7 0 93 414.281 4 ↓

    Analogs

    33705828
    33705828
    6364464
    6364464
    4515176
    4515176
    4527281
    4527281

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(4-methoxyphenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(4-methoxyphenyl)sulfonyl…

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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) 1.33 -3.49 -19.38 1 8 0 102 365.411 5 ↓

    Analogs

    12029141
    12029141
    5073405
    5073405
    5073407
    5073407

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(4-isopropylphenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(4-isopropylphenyl)sulfon…

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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) 2.79 -2.71 -18.53 1 7 0 93 377.466 5 ↓

    Analogs

    4378839
    4378839
    6669251
    6669251
    6669253
    6669253

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(3,4-dichlorophenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(3,4-dichlorophenyl)sulfo…

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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) 2.56 -3.36 -17.15 1 7 0 93 404.275 4 ↓

    Analogs

    33705828
    33705828
    4515176
    4515176
    4527281
    4527281
    4527282
    4527282

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(3,4-dimethoxyphenyl)sulf…

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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) 0.92 -2.59 -21.06 1 9 0 111 395.437 6 ↓

    Analogs

    33705828
    33705828
    4527281
    4527281
    4527282
    4527282

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(2,4-dimethoxyphenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(2,4-dimethoxyphenyl)sulf…

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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) 1.32 -2.78 -20.82 1 9 0 111 395.437 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(2,5-dimethoxyphenyl)sulf…

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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) 1.32 -2.72 -23.07 1 9 0 111 395.437 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(3-chloro-4-methoxy-phenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(3-chloro-4-methoxy-pheny…

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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) 1.94 -3.15 -19.35 1 8 0 102 399.856 5 ↓

    Analogs

    33686953
    33686953

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(4-acetamidophenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(4-acetamidophenyl)sulfon…

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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) 0.49 -4.4 -24.06 2 9 0 122 392.437 5 ↓

    Analogs

    16646211
    16646211
    5073405
    5073405
    5073407
    5073407

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(4-tert-butylphenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(4-tert-butylphenyl)sulfo…

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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) 2.98 -2.36 -18.41 1 7 0 93 391.493 5 ↓

    Analogs

    33705828
    33705828
    4515176
    4515176
    4527281
    4527281
    4527282
    4527282

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(4-isopropoxyphenyl)sulfonyl-N-(5-methylisoxazol-3-yl)pyrrolidine-2-carboxamide (2S)-1-(4-isopropoxyphenyl)sulfo…

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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) 2.07 -3.06 -18.91 1 8 0 102 393.465 6 ↓

    Parameters Provided:

    ring.id = 48613
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 = 48613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=48613&filter.purchasability=annotated

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