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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011985 DNC011985

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.30 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.30 Binding ≤ 10μM
    PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 7500 0.30 Binding ≤ 10μM
    PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 0.30 Binding ≤ 10μM
    PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 0.30 Binding ≤ 10μM
    PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 7500 0.30 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 310 0.38 Binding ≤ 10μM
    THAS-2-E Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic Eukaryotes 830 0.35 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1800 0.34 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) 3.74 -1.52 -9.48 1 4 0 50 312.376 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Vardenafil Vardenafil

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNCG-1-E Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.33 Binding ≤ 10μM
    CNRG-1-E Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.33 Binding ≤ 10μM
    PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.25 Binding ≤ 10μM
    PDE11-1-E Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.28 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.27 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.27 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.27 Binding ≤ 10μM
    PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.23 Binding ≤ 10μM
    PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.23 Binding ≤ 10μM
    PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 4500 0.22 Binding ≤ 10μM
    PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.22 Binding ≤ 10μM
    PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.22 Binding ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.22 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
    PDE6A-1-E Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.33 Binding ≤ 10μM
    PDE6B-1-E Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.33 Binding ≤ 10μM
    PDE6C-1-E Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.33 Binding ≤ 10μM
    PDE6D-1-E Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.33 Binding ≤ 10μM
    PDE9A-1-E Phosphodiesterase 9A (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.26 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) 2.56 6.46 -15.5 1 10 0 113 488.614 8 ↓
    Mid Mid (pH 6-8) 3.01 4.67 -56.65 0 10 -1 116 487.606 8 ↓
    Mid Mid (pH 6-8) 2.56 8.68 -54.65 2 10 1 114 489.622 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Milrinone Milrinone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    E1BN64-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.53 Binding ≤ 10μM
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.46 Binding ≤ 10μM
    PDE3A-2-E Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
    PDE3B-2-E Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
    PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
    PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
    PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
    PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
    PDE5A-2-E Phosphodiesterase 5A (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.46 Binding ≤ 10μM
    Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.54 Binding ≤ 10μM
    Q9XSW7-1-E Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic Eukaryotes 843 0.53 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.47 Functional ≤ 10μM
    Z102213-1-O Blood (cluster #1 Of 2), Other Other 4700 0.47 Functional ≤ 10μM
    Z102306-1-O Aorta (cluster #1 Of 6), Other Other 122 0.60 Functional ≤ 10μM
    Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 4700 0.47 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 9000 0.44 Functional ≤ 10μM
    Z50588-6-O Canis Familiaris (cluster #6 Of 7), Other Other 700 0.54 Functional ≤ 10μM
    Z50589-1-O Felis Catus (cluster #1 Of 2), Other Other 7700 0.45 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) 0.94 4.19 -16.01 1 4 0 70 211.224 1 ↓
    Hi High (pH 8-9.5) 1.40 2.16 -43.19 0 4 -1 73 210.216 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: SILDENAFIL CITRATE SILDENAFIL CITRATE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNCG-1-E Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.31 Binding ≤ 10μM
    CNRG-1-E Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.31 Binding ≤ 10μM
    E1BN64-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 9200 0.21 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5480 0.22 Binding ≤ 10μM
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.23 Binding ≤ 10μM
    PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.23 Binding ≤ 10μM
    PDE11-1-E Phosphodiesterase 11A (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.23 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.27 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.28 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.28 Binding ≤ 10μM
    PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.22 Binding ≤ 10μM
    PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.22 Binding ≤ 10μM
    PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 4600 0.23 Binding ≤ 10μM
    PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
    PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
    PDE6A-1-E Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.31 Binding ≤ 10μM
    PDE6B-1-E Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.31 Binding ≤ 10μM
    PDE6C-1-E Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.31 Binding ≤ 10μM
    PDE6D-1-E Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.30 Binding ≤ 10μM
    PDE9A-1-E Phosphodiesterase 9A (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
    Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.34 Binding ≤ 10μM
    Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.28 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.34 Functional ≤ 10μM
    Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.33 Functional ≤ 10μM
    Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 38 0.31 Functional ≤ 10μM
    Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 8), Other Other 8 0.34 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) 2.51 4.42 -15.04 1 10 0 113 474.587 7 ↓
    Mid Mid (pH 6-8) 2.51 4.17 -20.18 1 10 0 113 474.587 7 ↓
    Mid Mid (pH 6-8) 2.97 2.87 -54.77 0 10 -1 117 473.579 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-ISOBUTYL-1-METHYLXANTHINE 3-ISOBUTYL-1-METHYLXANTHINE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5900 0.46 Binding ≤ 10μM
    AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8000 0.45 Binding ≤ 10μM
    AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9100 0.44 Binding ≤ 10μM
    AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 800 0.53 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.48 Binding ≤ 10μM
    PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 6900 0.45 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 3020 0.48 Binding ≤ 10μM
    PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
    PDE7B-1-E Phosphodiesterase 7B (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.47 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
    SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.50 Binding ≤ 10μM
    AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.45 Functional ≤ 10μM
    AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.46 Functional ≤ 10μM
    PDE1B-2-E Phosphodiesterase 1B (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
    PDE1C-2-E Phosphodiesterase 1C (cluster #2 Of 2), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
    Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.61 Functional ≤ 10μM
    Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 800 0.53 Binding ≤ 10μM
    Z50588-1-O Canis Familiaris (cluster #1 Of 7), Other Other 5500 0.46 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3500 0.48 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) 1.12 5.25 -10.93 1 6 0 73 222.248 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zaprinast Zaprinast

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CNCG-1-E Phosphodiesterase 6H (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
    CNRG-1-E Phosphodiesterase 6G (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.35 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.35 Binding ≤ 10μM
    PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 8760 0.35 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.44 Binding ≤ 10μM
    PDE6A-1-E Rod CGMP-specific 3',5'-cyclic Phosphodiesterase Subunit Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
    PDE6B-1-E Phosphodiesterase 6B (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
    PDE6C-1-E Phosphodiesterase 6C (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
    PDE6D-1-E Phosphodiesterase 6D (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.45 Binding ≤ 10μM
    Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
    Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 9400 0.35 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.35 Functional ≤ 10μM
    Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 4750 0.37 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9000 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) 2.59 2.82 -126.49 0 7 -2 98 269.264 4 ↓
    Mid Mid (pH 6-8) 2.59 2.52 -46.12 1 7 -1 100 270.272 4 ↓
    Mid Mid (pH 6-8) 2.59 2.48 -50.96 1 7 -1 100 270.272 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-Isobutyl-8-(methoxymethyl)-1-methyl-1H-purine-2,6(3H,7H)-dione 3-Isobutyl-8-(methoxymethyl)-1-m…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.38 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 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) 1.18 4.24 -8.39 1 7 0 82 266.301 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(3H)-one 2-(2-Ethoxyphenyl)-5-methyl-7-pr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.51 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) 3.00 0.6 -11.93 1 6 0 72 312.373 5 ↓

    Analogs

    2000919
    2000919

    Draw Identity 99% 90% 80% 70%

    Popular Name: Rolipram Rolipram

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.43 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.43 Binding ≤ 10μM
    PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 740 0.43 Binding ≤ 10μM
    PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
    PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.52 Binding ≤ 10μM
    PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 930 0.42 Binding ≤ 10μM
    PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
    PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 3690 0.38 Binding ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 622 0.43 Binding ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 930 0.42 Binding ≤ 10μM
    Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.43 Binding ≤ 10μM
    Q8VBU5-1-E Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
    PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic Eukaryotes 625 0.43 Functional ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.36 Functional ≤ 10μM
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other Other 150 0.48 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 7 0.57 Binding ≤ 10μM
    Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 880 0.42 Functional ≤ 10μM
    Z100489-1-O Eosinophils (Eosinophils) (cluster #1 Of 1), Other Other 6500 0.36 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 340 0.45 Functional ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 660 0.43 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 4 0.59 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 40 0.52 Functional ≤ 10μM
    Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 1230 0.41 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) 2.67 5.43 -11.26 1 4 0 48 275.348 4 ↓

    Analogs

    4982
    4982

    Draw Identity 99% 90% 80% 70%

    Popular Name: Rolipram Rolipram

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.43 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.43 Binding ≤ 10μM
    PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 740 0.43 Binding ≤ 10μM
    PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
    PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 930 0.42 Binding ≤ 10μM
    PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
    PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
    PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 930 0.42 Binding ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.41 Binding ≤ 10μM
    Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.43 Binding ≤ 10μM
    Q8VBU5-1-E Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
    PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic Eukaryotes 625 0.43 Functional ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.36 Functional ≤ 10μM
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other Other 150 0.48 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 7 0.57 Binding ≤ 10μM
    Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 880 0.42 Functional ≤ 10μM
    Z100489-1-O Eosinophils (Eosinophils) (cluster #1 Of 1), Other Other 6500 0.36 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 340 0.45 Functional ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 660 0.43 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 4 0.59 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 40 0.52 Functional ≤ 10μM
    Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 1230 0.41 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) 2.67 5.44 -11.23 1 4 0 48 275.348 4 ↓
    Ref Reference (pH 7) 2.85 2.11 -7.58 1 4 0 51 275.348 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-phenyl]-5-methyl-7-propyl-imidazo[5,1-f][1, 2-[2-ethoxy-5-[4-(2-hydroxyethyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 5 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) 1.55 3.14 -18.02 2 11 0 133 504.613 9 ↓
    Mid Mid (pH 6-8) 2.01 1.36 -59.12 1 11 -1 136 503.605 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CN1CCN(CC1)C(=O)c2ccc(cc2)c3cc4c(c(c3)Cl)NC(=O)NC45CCCCC5 CN1CCN(CC1)C(=O)c2ccc(cc2)c3cc4c…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 7010 0.23 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 7010 0.23 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 7010 0.23 Binding ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.25 Binding ≤ 10μM
    PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 10 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) 4.44 -1.96 -56.59 3 6 1 65 453.994 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(chloro-oxo-BLAHyl)benzoic 4-(chloro-oxo-BLAHyl)benzoic

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.33 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.33 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.33 Binding ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 470 0.34 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 8500 0.27 Binding ≤ 10μM
    PDE7A-1-E Phosphodiesterase 7A (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.43 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) 5.49 -1.75 -52.85 2 5 -1 81 369.828 2 ↓

    Analogs

    39289604
    39289604
    39289747
    39289747

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxyisoquinoline hydrochloride 1-(3,4-dimethoxybenzyl)-6,7-dime…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 7244 0.29 Binding ≤ 10μM
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.32 Binding ≤ 10μM
    PDE10-1-E Phosphodiesterase 10A (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.40 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.28 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.28 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.28 Binding ≤ 10μM
    PDE2A-1-E Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.32 Binding ≤ 10μM
    PDE3A-2-E Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 917 0.34 Binding ≤ 10μM
    PDE3B-2-E Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 6600 0.29 Binding ≤ 10μM
    PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 6600 0.29 Binding ≤ 10μM
    PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 6600 0.29 Binding ≤ 10μM
    PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 6600 0.29 Binding ≤ 10μM
    Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 8800 0.28 Binding ≤ 10μM
    Q9XSW7-1-E Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.35 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 550 0.35 Functional ≤ 10μM
    PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.35 Functional ≤ 10μM
    PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.35 Functional ≤ 10μM
    Z102333-1-O Ileum (cluster #1 Of 1), Other Other 1550 0.33 Functional ≤ 10μM
    Z102380-2-O Ileum (cluster #2 Of 3), Other Other 4230 0.30 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.29 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1550 0.33 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) 3.52 7.44 -12.61 0 5 0 50 339.391 6 ↓
    Lo Low (pH 4.5-6) 3.52 7.64 -41.45 1 5 1 51 340.399 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[2-(2-methoxyphenyl)aminothiazol-4-yl]-4-methyl-thiazol-2-amine 5-[2-(2-methoxyphenyl)aminothiaz…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.37 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.37 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.37 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.37 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) 3.55 5.81 -9.95 3 5 0 73 318.427 4 ↓
    Lo Low (pH 4.5-6) 3.55 6.21 -29.79 4 5 1 74 319.435 4 ↓

    Analogs

    20348532
    20348532

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(4-fluorophenyl)acetamide 2-[(6-amino-3,5-dicyano-4-phenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.25 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.25 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 5700 0.25 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 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) 3.54 8.91 -19.99 3 6 0 116 403.442 5 ↓

    Analogs

    39853015
    39853015

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-({[3-cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoic acid 4-({[3-cyano-6-(2-thienyl)-4-(tr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.29 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.29 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.29 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.31 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) 5.35 2.75 -54.16 0 4 -1 76 419.429 6 ↓
    Lo Low (pH 4.5-6) 5.35 2.97 -77.86 1 4 0 78 420.437 6 ↓

    Analogs

    4550964
    4550964
    5447786
    5447786
    627151
    627151

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-[2-hydroxy-3-(2-naphthyloxy)propyl]-3-methyl-8-sulfanyl-3,7-dihydro-1H-purine-2,6-dione 7-[2-hydroxy-3-(2-naphthyloxy)pr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.25 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) 2.17 2.98 -98.97 1 8 -2 111 396.428 5 ↓
    Mid Mid (pH 6-8) 1.25 6.3 -16.65 3 8 0 105 398.444 5 ↓

    Analogs

    627151
    627151

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-[2-hydroxy-3-(2-naphthyloxy)propyl]-3-methyl-8-sulfanyl-3,7-dihydro-1H-purine-2,6-dione 7-[2-hydroxy-3-(2-naphthyloxy)pr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.33 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.25 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) 2.17 2.46 -101.02 1 8 -2 111 396.428 5 ↓
    Mid Mid (pH 6-8) 1.25 6.81 -17.05 3 8 0 105 398.444 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-(4-keto-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidin-2-yl)-2-furyl]benzoate 4-[5-(4-keto-5,6,7,8-tetrahydro-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.27 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.27 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.27 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 3100 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) 5.01 -1.65 -54.88 1 6 -1 99 391.428 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 6300 0.25 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) 3.65 5.39 -17.47 3 6 0 102 423.519 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MY-5445 MY-5445

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 9500 0.29 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 9500 0.29 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 9500 0.29 Binding ≤ 10μM
    PDE5A-2-E Phosphodiesterase 5A (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
    Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.37 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) 6.18 11.6 -11.15 1 3 0 38 331.806 3 ↓

    Analogs

    38155979
    38155979

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)iminomethyl]-2-furyl]benzoic 4-[5-[(3-cyano-4,5,6,7-tetrahydr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.29 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) 5.20 1.55 -61.93 0 5 -1 89 375.429 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one 5-(2-Ethoxyphenyl)-1-methyl-3-pr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.37 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.37 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.37 Binding ≤ 10μM
    PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.45 Binding ≤ 10μM
    Q9EPR9-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 790 0.37 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) 3.33 6.99 -10.77 1 6 0 73 312.373 5 ↓
    Mid Mid (pH 6-8) 3.79 5.44 -53.1 0 6 -1 76 311.365 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: IDOXIFENE IDOXIFENE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.37 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.37 Binding ≤ 10μM
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.26 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.26 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.26 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.26 Binding ≤ 10μM
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.26 Functional ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.26 Functional ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.26 Functional ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.26 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 7300 0.23 Functional ≤ 10μM
    Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 7 0.37 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) 7.55 2.17 -34.72 1 2 1 13 524.466 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-[1-(4-iodophenyl)-2-phenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine 2-[4-[1-(4-iodophenyl)-2-phenyl-…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.27 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.27 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.27 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.27 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) 7.15 3.22 -35.14 1 2 1 13 498.428 8 ↓

    Analogs

    1530690
    1530690
    1849472
    1849472
    8602413
    8602413
    13319948
    13319948
    44699472
    44699472

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tamoxifen citrate Tamoxifen citrate

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    Vendors

    And 43 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3900 0.27 Binding ≤ 10μM
    KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 1585 0.29 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 6750 0.26 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
    Q8AWE3-1-E Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.27 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 35 0.37 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
    CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.30 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 200 0.33 ADME/T ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1500 0.29 Binding ≤ 10μM
    Z100267-1-O Anti-estrogen Binding Site (AEBS) (cluster #1 Of 1), Other Other 12 0.40 Binding ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 7943 0.26 Functional ≤ 10μM
    Z80132-2-O EL4 (Thymoma Cells) (cluster #2 Of 2), Other Other 535 0.31 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 904 0.30 Functional ≤ 10μM
    Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.28 Functional ≤ 10μM
    Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 7200 0.26 Functional ≤ 10μM
    Z80296-1-O MVLN (cluster #1 Of 1), Other Other 300 0.33 Functional ≤ 10μM
    Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 1000 0.30 Functional ≤ 10μM
    Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 420 0.32 Functional ≤ 10μM
    Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 50 0.37 Functional ≤ 10μM
    Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 9860 0.25 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 10000 0.25 ADME/T ≤ 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) 6.06 15.81 -35.9 1 2 1 14 372.532 8 ↓
    Hi High (pH 8-9.5) 6.06 13.36 -4.97 0 2 0 12 371.524 8 ↓

    Parameters Provided:

    target.name = PDE1A-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PDE1A-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=PDE1A-1-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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