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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

    32266027
    32266027

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(4-hydroxy-2,3,6-trimethyl-phenyl)-phenyl-methyl]-2,3,5-trimethyl-phenol 4-[(4-hydroxy-2,3,6-trimethyl-ph…

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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) 7.33 8.19 -6.09 2 2 0 40 360.497 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [bis(4-methoxyphenyl)-phenyl-methyl] [bis(4-methoxyphenyl)-phenyl-met…

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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) 5.34 10.81 -8.9 0 4 0 45 362.425 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[tris(4-methoxyphenyl)methylsulfanyl]propanamide 3-[tris(4-methoxyphenyl)methylsu…

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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) 4.85 7.99 -12.73 2 5 0 71 437.561 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[ethoxy-bis(4-methoxyphenyl)methyl]-4-methoxy-benzene 1-[ethoxy-bis(4-methoxyphenyl)me…

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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) 5.68 9.35 -6.69 0 4 0 37 378.468 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (Z)-4-[3-[[3-[(Z)-3,4-dihydroxy-4-oxo-but-2-enoyl]phenyl]-(2-fluorophenyl)methyl]phenyl]-2-hydroxy-4 (Z)-4-[3-[[3-[(Z)-3,4-dihydroxy-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 1), Viral Viruses 200 0.26 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 1800 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) 2.33 16.62 -193.99 0 8 -3 155 487.415 10 ↓
    Mid Mid (pH 6-8) 3.96 8.83 -111.67 2 8 -2 155 488.423 9 ↓

    Analogs

    34616622
    34616622
    34616623
    34616623

    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) 4.31 -0.78 -31.46 3 2 1 36 304.413 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-ethoxy-4-(ethoxy-diphenyl-methyl)benzene 1-ethoxy-4-(ethoxy-diphenyl-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) 5.95 11.77 -4.74 0 2 0 18 332.443 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-tritylglycine hydrazide N-tritylglycine hydrazide

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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) 2.60 7.07 -8.65 4 4 0 67 331.419 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N1-Tritylpropane-1,3-diamine acetate N1-Tritylpropane-1,3-diamine ace…

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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) 4.01 8.47 -44.13 4 2 1 40 317.456 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(dimethylamino)-3-tritylsulfanyl-propanoic (2R)-2-(dimethylamino)-3-trityls…

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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) 3.49 14.83 -27.38 1 3 0 45 391.536 8 ↓
    Hi High (pH 8-9.5) 3.49 12.7 -46.5 0 3 -1 43 390.528 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-3-[(4-methylsulfanylphenyl)-diphenyl-methyl]sulfanyl-propanoic (2R)-2-amino-3-[(4-methylsulfany…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KIF11-2-E Kinesin-like Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 21.8 0.38 Binding ≤ 1μM
    KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 21.8 0.38 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) 2.77 12.36 -35.66 3 3 0 68 409.576 8 ↓
    Hi High (pH 8-9.5) 2.77 12.06 -44.91 2 3 -1 66 408.568 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-3-[(4-ethylphenyl)-diphenyl-methyl]sulfanyl-propanoic (2R)-2-amino-3-[(4-ethylphenyl)-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KIF11-2-E Kinesin-like Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 55 0.36 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 55.4 0.36 Binding ≤ 1μM
    KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 55.4 0.36 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) 3.25 12.77 -34.44 3 3 0 68 391.536 8 ↓
    Hi High (pH 8-9.5) 3.25 12.46 -47.26 2 3 -1 66 390.528 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-3-[diphenyl-(4-propylphenyl)methyl]sulfanyl-propanoic (2R)-2-amino-3-[diphenyl-(4-prop…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KIF11-2-E Kinesin-like Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 86 0.34 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 85.9 0.34 Binding ≤ 1μM
    KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 85.9 0.34 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) 3.64 13.54 -34.32 3 3 0 68 405.563 9 ↓
    Hi High (pH 8-9.5) 3.64 13.22 -47.29 2 3 -1 66 404.555 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-3-[(4-isopropylphenyl)-diphenyl-methyl]sulfanyl-propanoic (2R)-2-amino-3-[(4-isopropylphen…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KIF11-2-E Kinesin-like Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 144 0.33 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 144 0.33 Binding ≤ 1μM
    KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 144 0.33 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) 3.85 13.27 -34.08 3 3 0 68 405.563 8 ↓
    Hi High (pH 8-9.5) 3.85 12.97 -45.3 2 3 -1 66 404.555 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-amino-3-[(4-iodophenyl)-diphenyl-methyl]sulfanyl-propanoic (2R)-2-amino-3-[(4-iodophenyl)-d…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KIF11-2-E Kinesin-like Protein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 19 0.40 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 19.3 0.40 Binding ≤ 1μM
    KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 19.3 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) 3.42 12.47 -34.41 3 3 0 68 489.378 7 ↓
    Hi High (pH 8-9.5) 3.42 12.13 -43.66 2 3 -1 66 488.37 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[bis(4-nitrophenyl)methyl]-4-nitro-benzene 1-[bis(4-nitrophenyl)methyl]-4-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) 4.97 13.96 -21.65 0 9 0 137 379.328 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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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) 4.51 14.44 -24.43 2 8 0 111 528.605 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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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) 6.82 14.65 -4.06 1 3 0 38 401.55 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-chloro-1,1-diphenyl-ethyl)benzene (2-chloro-1,1-diphenyl-ethyl)ben…

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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) 5.77 12.47 -3.47 0 0 0 0 292.809 4 ↓

    Parameters Provided:

    ring.id = 196024
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 = 196024 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=196024&filter.purchasability=annotated

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  • Notice: Undefined index: synonym
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