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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-isopropyl-piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone 1-[(2S)-4-[(2-fluorophenyl)methy…

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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) 2.85 7.76 -18.35 0 5 0 58 432.561 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-benzylpiperazin-1-yl)-2-(2-nitrophenyl)ethanone 1-(4-benzylpiperazin-1-yl)-2-(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) 2.67 8.83 -14.17 0 6 0 69 339.395 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-chlorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-piperazin-1-yl]ethanone 2-(4-chlorophenyl)-1-[(2S)-4-[(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) 3.80 9 -10.02 0 4 0 33 372.896 5 ↓
    Mid Mid (pH 6-8) 3.80 11.23 -50.58 1 4 1 34 373.904 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-chlorophenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-piperazin-1-yl]ethanone 2-(3-chlorophenyl)-1-[(2S)-4-[(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) 3.77 8.99 -10.15 0 4 0 33 372.896 5 ↓
    Mid Mid (pH 6-8) 3.77 11.22 -50.36 1 4 1 34 373.904 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-piperazin-1-yl]-2-(p-tolyl)ethanone 1-[(2S)-4-[(3-methoxyphenyl)meth…

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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) 3.57 9.23 -9.7 0 4 0 33 352.478 5 ↓
    Mid Mid (pH 6-8) 3.57 11.43 -48.12 1 4 1 34 353.486 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-ethoxyphenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-piperazin-1-yl]ethanone 2-(4-ethoxyphenyl)-1-[(2S)-4-[(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) 3.55 8.78 -11.15 0 5 0 42 382.504 7 ↓
    Mid Mid (pH 6-8) 3.55 10.98 -50.22 1 5 1 43 383.512 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-piperazin-1-yl]-2-(m-tolyl)ethanone 1-[(2S)-4-[(3-methoxyphenyl)meth…

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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) 3.54 9.22 -9.77 0 4 0 33 352.478 5 ↓
    Mid Mid (pH 6-8) 3.54 11.42 -48.25 1 4 1 34 353.486 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-chloro-6-fluoro-phenyl)-1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methyl-piperazin-1-yl]ethanone 2-(2-chloro-6-fluoro-phenyl)-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) 3.87 8.93 -9.56 0 4 0 33 390.886 5 ↓
    Mid Mid (pH 6-8) 3.87 11.16 -45.92 1 4 1 34 391.894 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone 1-(4-benzylpiperazin-1-yl)-2-(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) 2.92 8.71 -10.79 0 3 0 24 312.388 4 ↓
    Mid Mid (pH 6-8) 2.92 10.92 -52.11 1 3 1 25 313.396 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[4-[2-(2-chloro-6-fluoro-phenyl)acetyl]piperazin-1-yl]methyl]benzonitrile 4-[[4-[2-(2-chloro-6-fluoro-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) 3.26 9.54 -12.45 0 4 0 47 371.843 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile 4-[[4-[2-(4-methoxyphenyl)acetyl…

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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) 2.57 8.41 -14.55 0 5 0 57 349.434 5 ↓

    Analogs

    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) 2.87 8.72 -10.08 0 3 0 24 312.388 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methyl-piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy] 2-[2-[[(3S)-4-[2-(4-fluorophenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 0.3 0.40 Binding ≤ 1μM
    GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 0.3 0.40 Binding ≤ 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) 3.38 11.15 -49.72 0 6 -1 73 467.439 8 ↓
    Mid Mid (pH 6-8) 3.38 13.39 -58.77 1 6 0 74 468.447 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)-2-methyl-propanoyl]-3-methyl-piperazin-1-yl]methyl]phenox 2-[4-chloro-2-[[(3S)-4-[2-(4-chl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.34 Binding ≤ 10μM
    GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 39 0.32 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 20 0.34 Binding ≤ 1μM
    GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 20 0.34 Binding ≤ 10μM
    GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 39 0.32 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) 4.65 11.79 -47.89 0 6 -1 73 478.396 7 ↓
    Lo Low (pH 4.5-6) 4.65 14.06 -49.69 1 6 0 74 479.404 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methyl-piperazin-1-yl]methyl]phenoxy]propan (2S)-2-[4-chloro-2-[[(3S)-4-[2-(…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 1.3 0.40 Binding ≤ 1μM
    GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 1.3 0.40 Binding ≤ 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) 4.04 11.75 -50.32 0 6 -1 73 464.369 7 ↓
    Mid Mid (pH 6-8) 4.04 13.94 -59.01 1 6 0 74 465.377 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-chloro-2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenoxy]acetic 2-[4-chloro-2-[[4-(2-phenylacety…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
    GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 1082 0.30 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 100 0.35 Binding ≤ 1μM
    GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 100 0.35 Binding ≤ 10μM
    GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 1082 0.30 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) 2.67 10.12 -57.27 0 6 -1 73 401.87 7 ↓
    Mid Mid (pH 6-8) 2.67 12.31 -65.89 1 6 0 74 402.878 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[4-[2-(3-isopropoxyphenyl)acetyl]piperazin-1-yl]-2-phenyl-acetonitrile (2S)-2-[4-[2-(3-isopropoxyphenyl…

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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) 3.50 10.05 -13.23 0 5 0 57 377.488 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[4-[2-(3-isopropoxyphenyl)acetyl]piperazin-1-yl]-2-phenyl-acetonitrile (2R)-2-[4-[2-(3-isopropoxyphenyl…

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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) 3.50 9.96 -14.67 0 5 0 57 377.488 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(4-isobutylphenyl)-1-[4-[(5-isopropyl-2-methoxy-phenyl)methyl]piperazin-1-yl]propan-1-one (2S)-2-(4-isobutylphenyl)-1-[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) 6.35 12.99 -8.73 0 4 0 33 436.64 8 ↓
    Mid Mid (pH 6-8) 6.35 15.2 -41.49 1 4 1 34 437.648 8 ↓

    Parameters Provided:

    ring.id = 50499
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 = 50499 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=50499&filter.purchasability=annotated

    Embed Link to Results

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