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

    Analogs

    632251
    632251

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chlorophenyl)-N-(2,3-dichlorophenyl)-5-methyl-isoxazole-4-carboxamide 3-(2-chlorophenyl)-N-(2,3-dichlo…

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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) 5.03 1.35 -8.74 1 4 0 55 381.646 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chlorophenyl)-N-(2-isopropyl-6-methyl-phenyl)-5-methyl-isoxazole-4-carboxamide 3-(2-chlorophenyl)-N-(2-isopropy…

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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) 4.22 2.89 -11.41 1 4 0 55 368.864 4 ↓

    Analogs

    45372633
    45372633
    6249198
    6249198

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chloro-6-fluoro-phenyl)-N,5-dimethyl-N-phenyl-isoxazole-4-carboxamide 3-(2-chloro-6-fluoro-phenyl)-N,5…

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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) 4.13 10.48 -13.71 0 4 0 46 344.773 3 ↓

    Analogs

    21357944
    21357944
    13001574
    13001574
    31987921
    31987921

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-carbamoylphenyl)-3-(2-chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carboxamide N-(3-carbamoylphenyl)-3-(2-chlor…

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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) 2.68 5.09 -23.07 3 6 0 98 373.771 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chloro-6-fluoro-phenyl)-N-(2-hydroxyphenyl)-5-methyl-isoxazole-4-carboxamide 3-(2-chloro-6-fluoro-phenyl)-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) 3.61 5.95 -16.67 2 5 0 75 346.745 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chloro-6-fluoro-phenyl)-N-(2-hydroxy-4-methyl-phenyl)-5-methyl-isoxazole-4-carboxamide 3-(2-chloro-6-fluoro-phenyl)-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) 4.04 6.23 -12.84 2 5 0 75 360.772 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-[acetyl(methyl)amino]phenyl]-5-methyl-3-phenyl-isoxazole-4-carboxamide N-[4-[acetyl(methyl)amino]phenyl…

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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) 2.60 8.32 -20.01 1 6 0 75 349.39 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 5.10 2.71 -9.09 1 4 0 55 368.864 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 5.10 2.73 -9.38 1 4 0 55 368.864 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: butyl 4-({[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)benzoate butyl 4-({[3-(2-chlorophenyl)-5-…

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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) 5.37 2.75 -12.36 1 6 0 81 412.873 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]benzoic-acid-butyl-ester 3-[[3-(2-chlorophenyl)-5-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) 5.35 2.77 -15.93 1 6 0 81 412.873 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: propyl 4-({[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}amino)benzoate propyl 4-({[3-(2-chlorophenyl)-5…

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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) 4.81 2.63 -12.48 1 6 0 81 398.846 7 ↓

    Analogs

    4577131
    4577131

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-butoxyphenyl)-3-(2-chlorophenyl)-5-methyl-isoxazole-4-carboxamide N-(4-butoxyphenyl)-3-(2-chloroph…

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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) 5.26 1.67 -10.48 1 5 0 64 384.863 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 5.58 1.03 -9.15 1 4 0 55 440.124 3 ↓

    Analogs

    33759751
    33759751

    Draw Identity 99% 90% 80% 70%


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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GHSR-1-E Ghrelin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.34 Binding ≤ 10μM
    GHSR-1-E Ghrelin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.34 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    GHSR_MOUSE Q99P50 Ghrelin Receptor, Mouse 130 0.34 Binding ≤ 1μM
    GHSR_HUMAN Q92847 Ghrelin Receptor, Human 130 0.34 Binding ≤ 1μM
    GHSR_HUMAN Q92847 Ghrelin Receptor, Human 130 0.34 Binding ≤ 10μM
    GHSR_MOUSE Q99P50 Ghrelin Receptor, Mouse 130 0.34 Binding ≤ 10μM
    GHSR_HUMAN Q92847 Ghrelin Receptor, Human 180 0.34 Functional ≤ 10μM

    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) 5.25 1.74 -10.85 1 5 0 58 418.324 6 ↓

    Analogs

    55619238
    55619238

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2,5-diethoxyphenyl)-5-methyl-3-phenyl-isoxazole-4-carboxamide N-(2,5-diethoxyphenyl)-5-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) 3.93 8.73 -12 1 6 0 74 366.417 7 ↓

    Analogs

    3532874
    3532874

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-methyl-3-phenyl-N-[2-(trifluoromethoxy)phenyl]isoxazole-4-carboxamide 5-methyl-3-phenyl-N-[2-(trifluor…

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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) 4.06 8.1 -8.6 1 5 0 64 362.307 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(ethyl-isopropyl-amino)phenyl]-5-methyl-3-phenyl-isoxazole-4-carboxamide N-[4-(ethyl-isopropyl-amino)phen…

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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) 4.29 2.15 -9.94 1 5 0 58 363.461 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chlorophenyl)-N-(3-iodophenyl)-5-methyl-isoxazole-4-carboxamide 3-(2-chlorophenyl)-N-(3-iodophen…

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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) 4.82 9.43 -11.86 1 4 0 55 438.652 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chloro-6-fluoro-phenyl)-N-[3-(3-cyanopropoxy)phenyl]-5-methyl-isoxazole-4-carboxamide 3-(2-chloro-6-fluoro-phenyl)-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) 3.64 9.85 -22.49 1 6 0 88 413.836 7 ↓

    Analogs

    59778645
    59778645

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-chloro-6-fluoro-phenyl)-N-(2-ethoxy-4-methyl-phenyl)-5-methyl-isoxazole-4-carboxamide 3-(2-chloro-6-fluoro-phenyl)-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) 4.69 9.3 -12.76 1 5 0 64 388.826 5 ↓

    Parameters Provided:

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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 = 22295 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=22295&filter.purchasability=annotated

    Embed Link to Results

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