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

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-benzyloxypyridin-2-yl)-3-(3-chlorophenyl)urea 1-(3-benzyloxypyridin-2-yl)-3-(3…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 316 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) 4.50 9.4 -14.56 2 5 0 63 353.809 5 ↓
    Lo Low (pH 4.5-6) 4.50 9.17 -31.41 3 5 1 64 354.817 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-(benzyloxy)-2-pyridinyl]-N'-(4-chlorophenyl)urea N-[3-(benzyloxy)-2-pyridinyl]-N'…

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    And 1 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.35 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) 4.53 9.36 -12.83 2 5 0 63 353.809 5 ↓
    Lo Low (pH 4.5-6) 4.53 9.14 -31.72 3 5 1 64 354.817 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-cyanophenyl)-3-(3-(phenylmethoxy)(2-pyridyl))urea 1-(3-cyanophenyl)-3-(3-(phenylme…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 5500 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) 3.58 9.25 -17.68 2 6 0 87 344.374 5 ↓
    Lo Low (pH 4.5-6) 3.58 9.03 -35.19 3 6 1 88 345.382 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-(benzyloxy)-2-pyridinyl]-N'-[3-(trifluoromethyl)phenyl]urea N-[3-(benzyloxy)-2-pyridinyl]-N'…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 303 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) 4.72 9.84 -11.99 2 5 0 63 387.361 6 ↓
    Lo Low (pH 4.5-6) 4.72 9.61 -32.48 3 5 1 64 388.369 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-phenyl-3-(3-(phenylmethoxy)(2-pyridyl))urea 1-phenyl-3-(3-(phenylmethoxy)(2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 754 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) 3.85 8.87 -13.59 2 5 0 63 319.364 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-nitrophenyl)-3-(3-(phenylmethoxy)(2-pyridyl))urea 1-(4-nitrophenyl)-3-(3-(phenylme…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.41 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) 3.81 9.55 -15.73 2 8 0 109 364.361 6 ↓
    Lo Low (pH 4.5-6) 3.81 9.32 -39.14 3 8 1 110 365.369 6 ↓

    Analogs

    19737295
    19737295
    89763
    89763

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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    And 7 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 580 0.34 Binding ≤ 10μM
    Z50609-1-O Simian Immunodeficiency Virus (cluster #1 Of 2), Other Other 7500 0.28 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) 2.00 6.51 -61.75 2 7 -1 98 387.466 7 ↓
    Lo Low (pH 4.5-6) 2.00 6.51 -22.9 3 7 0 96 388.474 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3-chloro-4-methyl-phenyl)-1-(4-methyl-3-nitro-phenyl)thiourea 3-(3-chloro-4-methyl-phenyl)-1-(…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.40 Binding ≤ 10μM
    Z50609-1-O Simian Immunodeficiency Virus (cluster #1 Of 2), Other Other 3100 0.35 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) 3.80 9.98 -11.07 2 5 0 70 335.816 5 ↓

    Parameters Provided:

    annotation.name = PPIA_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PPIA\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=PPIA_HUMAN&filter.purchasability=purchasable

    Embed Link to Results

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