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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

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    Popular Name: (E)-2-cyano-3-(4-hydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide (E)-2-cyano-3-(4-hydroxyphenyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.38 Functional ≤ 10μM
    NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 290 0.38 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 290 0.38 Functional ≤ 10μM
    NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 290 0.38 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) 3.61 7.41 -9.91 2 4 0 73 320.392 7 ↓

    Analogs

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    Popular Name: (E)-2-cyano-3-phenyl-N-(4-phenylbutyl)prop-2-enamide (E)-2-cyano-3-phenyl-N-(4-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) 4.09 10.25 -7.92 1 3 0 53 304.393 7 ↓

    Analogs

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    Popular Name: (E)-N-[4-(4-chlorophenyl)butyl]-3-(4-hydroxyphenyl)prop-2-enamide (E)-N-[4-(4-chlorophenyl)butyl]-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 125 0.42 Functional ≤ 10μM
    NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 125 0.42 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 125 0.42 Functional ≤ 10μM
    NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 125 0.42 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) 4.56 7.83 -11.81 2 3 0 49 329.827 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-(4-chlorophenyl)-2-cyano-N-(4-phenylbutyl)prop-2-enamide (E)-3-(4-chlorophenyl)-2-cyano-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) 4.76 10.75 -8.17 1 3 0 53 338.838 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-3-(4-fluorophenyl)-N-(4-phenylbutyl)prop-2-enamide (E)-2-cyano-3-(4-fluorophenyl)-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) 4.25 10.3 -8.66 1 3 0 53 322.383 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-3-(3-hydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide (E)-2-cyano-3-(3-hydroxyphenyl)-…

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    Activity (Go SEA)

    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) 3.58 7.39 -10.68 2 4 0 73 320.392 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-(2,5-dichlorophenyl)-N-(4-phenylbutyl)prop-2-enamide (E)-3-(2,5-dichlorophenyl)-N-(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) 5.47 11.1 -9.89 1 2 0 29 348.273 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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) 5.17 -0.56 -9.57 1 2 0 29 358.279 7 ↓

    Parameters Provided:

    ring.id = 92371
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 = 92371 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=92371&filter.purchasability=annotated

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