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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: [5-methylsulfonyl-2-[(1S)-2,2,2-trifluoro-1-methyl-ethoxy]phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2 [5-methylsulfonyl-2-[(1S)-2,2,2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.28 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A9_HUMAN P48067 Glycine Transporter 1, Human 100 0.28 Binding ≤ 1μM
    SC6A9_HUMAN P48067 Glycine Transporter 1, Human 100 0.28 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) 2.83 8.8 -19.23 0 8 0 93 526.459 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-methylsulfonyl-2-[(1R)-2,2,2-trifluoro-1-methyl-ethoxy]phenyl]-[4-[5-(trifluoromethyl)pyrimidin-2 [5-methylsulfonyl-2-[(1R)-2,2,2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A9-1-E Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.28 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A9_HUMAN P48067 Glycine Transporter 1, Human 100 0.28 Binding ≤ 1μM
    SC6A9_HUMAN P48067 Glycine Transporter 1, Human 100 0.28 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) 2.83 9.02 -19.21 0 8 0 93 526.459 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2,4-dimethoxyphenyl)-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone (2,4-dimethoxyphenyl)-[4-(4,6-di…

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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 8.83 -14.44 0 7 0 68 356.426 4 ↓
    Lo Low (pH 4.5-6) 2.68 9.52 -39.21 1 7 1 69 357.434 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-isopropyl-3-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]urea 1-isopropyl-3-[2-(4-pyrimidin-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) 1.34 8.21 -14.36 2 8 0 90 368.441 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) 1.84 -2.44 -13.47 0 5 0 49 302.765 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-allyl-4,5-dimethoxy-phenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (3-allyl-4,5-dimethoxy-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) 1.80 8.21 -12.48 0 7 0 68 368.437 6 ↓

    Analogs

    8112821
    8112821

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-butoxy-3-methoxy-phenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (4-butoxy-3-methoxy-phenyl)-(4-p…

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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) 2.29 8.7 -14.26 0 7 0 68 370.453 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-methyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide N-methyl-4-(4-pyrimidin-2-ylpipe…

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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) 0.28 4.93 -15.57 1 8 0 96 361.427 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[4-(4-ethoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile 3-[4-(4-ethoxypyrimidin-2-yl)pip…

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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) 1.71 8.76 -14.28 0 7 0 82 337.383 4 ↓
    Lo Low (pH 4.5-6) 1.71 9.06 -46.81 1 7 1 84 338.391 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-(4-methoxy-6-methyl-pyrimidin-2-yl)piperazin-1-yl]-(m-tolyl)methanone [4-(4-methoxy-6-methyl-pyrimidin…

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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) 2.47 8.65 -10.56 0 6 0 59 326.4 3 ↓
    Mid Mid (pH 6-8) 2.47 8.9 -36.78 1 6 1 60 327.408 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[4-[4-(ethylamino)-6-methyl-pyrimidin-2-yl]piperazine-1-carbonyl]-N,N-dimethyl-benzenesulfonamide 4-[4-[4-(ethylamino)-6-methyl-py…

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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) 1.53 8.17 -39.14 2 9 1 100 433.558 6 ↓
    Mid Mid (pH 6-8) 1.53 7.92 -14.97 1 9 0 99 432.55 6 ↓

    Parameters Provided:

    ring.id = 11575
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 = 11575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=11575&filter.purchasability=annotated

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    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245