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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: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-phenyl-prop-2-enoyl]amino]propyl]-3-phenyl-prop-2-enamide (E)-2-cyano-N-[3-[[(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) 2.94 8.38 -12.75 2 6 0 106 384.439 8 ↓

    Analogs

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    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3-hydroxyphenyl)prop (E)-2-cyano-N-[3-[[(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) 1.94 2.7 -18.47 4 8 0 146 416.437 8 ↓
    Hi High (pH 8-9.5) 1.94 3.45 -59.88 3 8 -1 149 415.429 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-hydroxyphenyl)prop (E)-2-cyano-N-[3-[[(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) 1.99 2.76 -16.35 4 8 0 146 416.437 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxy-5-methoxy-phenyl)prop-2-enoyl]amino]propyl]-3-(3,4-d (E)-2-cyano-N-[3-[[(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 5000 0.20 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DYN1_HUMAN Q05193 Dynamin-1, Human 5000 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) 1.04 -1.59 -23.78 6 12 0 205 508.487 10 ↓
    Hi High (pH 8-9.5) 1.04 -0.68 -64.96 5 12 -1 208 507.479 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)-2-cyano-prop-2-enoyl]amino]propyl]-2-cyano-prop (E)-3-(2-chlorophenyl)-N-[3-[[(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) 3.84 9.27 -11.01 2 6 0 106 453.329 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-(4-chlorophenyl)-N-[3-[[(E)-3-(4-chlorophenyl)-2-cyano-prop-2-enoyl]amino]propyl]-2-cyano-prop (E)-3-(4-chlorophenyl)-N-[3-[[(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) 4.30 9.43 -13.29 2 6 0 106 453.329 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoyl]amino]propyl]-3-(3-methoxyphenyl)prop (E)-2-cyano-N-[3-[[(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) 3.01 6.98 -18.3 2 8 0 124 444.491 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl]-3-(4-methoxyphenyl)prop (E)-2-cyano-N-[3-[[(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) 3.06 7.04 -16.3 2 8 0 124 444.491 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dimethoxyphe (E)-2-cyano-N-[3-[[(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) 2.24 6.86 -18.34 2 10 0 143 504.543 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]amino]propyl]-3-(3-hydroxy (E)-2-cyano-N-[3-[[(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) 1.62 2.72 -22.66 4 10 0 165 476.489 10 ↓
    Hi High (pH 8-9.5) 1.62 3.65 -66.34 3 10 -1 168 475.481 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyano-prop-2-enoyl]amino]propylamino]-2-cyano-3-oxo-prop-1-e 4-[(E)-3-[3-[[(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) 2.77 9.54 -107.34 2 10 -2 186 470.441 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-hydroxy-propyl]-3-(3,4-d (E)-2-cyano-N-[3-[[(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 0.22 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DYN1_HUMAN Q05193 Dynamin-1, Human 5100 0.22 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) 0.09 -4.65 -24.93 7 11 0 207 464.434 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-propoxy-propyl]-3-(3,4-d (E)-2-cyano-N-[3-[[(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) 1.59 -0.42 -23.24 6 11 0 196 506.515 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methyl-amino]propyl]-3-(3,4-dihy (E)-2-cyano-N-[3-[[(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) 1.25 0.3 -21.61 5 10 0 178 462.462 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methyl-amino]propyl]-3-(3,4-dihy (E)-2-cyano-N-[3-[[(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) 1.50 2.02 -24.35 4 10 0 169 476.489 8 ↓

    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) 3.50 8.24 -16.76 2 4 0 58 334.419 8 ↓

    Parameters Provided:

    ring.id = 223353
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 = 223353 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=223353&filter.purchasability=annotated

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  • Notice: Undefined index: synonym
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    line: 245