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

    Analogs

    5852330
    5852330

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-phenyl-prop-2-enoyl]amino]ethyl]-3-phenyl-prop-2-enamide (E)-2-cyano-N-[2-[[(E)-2-cyano-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) 2.67 7.6 -12.19 2 6 0 106 370.412 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3-hydroxyphenyl)prop- (E)-2-cyano-N-[2-[[(E)-2-cyano-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) 1.67 1.92 -17.8 4 8 0 146 402.41 7 ↓
    Hi High (pH 8-9.5) 1.67 2.68 -58.61 3 8 -1 149 401.402 7 ↓

    Analogs

    41696997
    41696997

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(4-hydroxyphenyl)prop- (E)-2-cyano-N-[2-[[(E)-2-cyano-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) 1.72 1.98 -15.88 4 8 0 146 402.41 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphen (E)-2-cyano-N-[2-[[(E)-2-cyano-3…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DYN1-2-E Dynamin-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 5100 0.23 Binding ≤ 10μM
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 500 0.28 Binding ≤ 10μM
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.22 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 500 0.28 Binding ≤ 1μM
    DYN1_HUMAN Q05193 Dynamin-1, Human 5100 0.23 Binding ≤ 10μM
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 500 0.28 Binding ≤ 10μM
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 10000 0.22 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) 0.74 -2.16 -22.99 6 10 0 187 434.408 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4,5-trihydro (E)-2-cyano-N-[2-[[(E)-2-cyano-3…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DYN1-2-E Dynamin-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1700 0.24 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DYN1_HUMAN Q05193 Dynamin-1, Human 1700 0.24 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) 0.15 -6.5 -26.16 8 12 0 227 466.406 7 ↓
    Hi High (pH 8-9.5) 0.15 -5.6 -63.18 7 12 -1 230 465.398 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-di (E)-2-cyano-N-[2-[[(E)-2-cyano-3…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DYN1-2-E Dynamin-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 9000 0.20 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DYN1_HUMAN Q05193 Dynamin-1, Human 9000 0.20 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) 0.77 -2.36 -23.27 6 12 0 205 494.46 9 ↓
    Hi High (pH 8-9.5) 0.77 -1.44 -63.75 5 12 -1 208 493.452 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-(2-chlorophenyl)-N-[2-[[(E)-3-(2-chlorophenyl)-2-cyano-prop-2-enoyl]amino]ethyl]-2-cyano-prop- (E)-3-(2-chlorophenyl)-N-[2-[[(E…

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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 8.49 -10.29 2 6 0 106 439.302 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-(3-chlorophenyl)-N-[2-[[(E)-3-(3-chlorophenyl)-2-cyano-prop-2-enoyl]amino]ethyl]-2-cyano-prop- (E)-3-(3-chlorophenyl)-N-[2-[[(E…

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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) 3.98 8.62 -15.38 2 6 0 106 439.302 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3-methoxyphenyl)prop- (E)-2-cyano-N-[2-[[(E)-2-cyano-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) 2.74 6.2 -17.68 2 8 0 124 430.464 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]ethyl]-3-(4-methoxyphenyl)prop- (E)-2-cyano-N-[2-[[(E)-2-cyano-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) 2.79 6.26 -15.72 2 8 0 124 430.464 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dimethoxyphen (E)-2-cyano-N-[2-[[(E)-2-cyano-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) 1.97 6.09 -17.9 2 10 0 143 490.516 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[2-[[(E)-2-cyano-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]amino]ethyl]-3-(3-hydroxy- (E)-2-cyano-N-[2-[[(E)-2-cyano-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) 1.35 1.95 -21.91 4 10 0 165 462.462 9 ↓
    Hi High (pH 8-9.5) 1.35 2.87 -64.9 3 10 -1 168 461.454 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(E)-3-[2-[[(E)-3-(4-carboxyphenyl)-2-cyano-prop-2-enoyl]amino]ethylamino]-2-cyano-3-oxo-prop-1-en 4-[(E)-3-[2-[[(E)-3-(4-carboxyph…

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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) 2.50 8.76 -105.78 2 10 -2 186 456.414 9 ↓

    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) 4.87 -1.47 -13.87 2 4 0 58 403.309 7 ↓

    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) 4.91 -1.48 -12.43 2 4 0 58 403.309 7 ↓

    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) 4.46 -1.46 -15.83 2 4 0 58 403.309 7 ↓

    Analogs

    2818829
    2818829

    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) 3.67 -1.11 -14.76 2 6 0 76 394.471 9 ↓

    Parameters Provided:

    ring.id = 223346
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 = 223346 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=223346&filter.purchasability=annotated

    Embed Link to Results

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