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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: DNC012846 DNC012846

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DPOD1-1-E DNA Polymerase Delta Subunit 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.25 Binding ≤ 10μM
    DPOL-1-V Human Herpesvirus 6 DNA Polymerase (cluster #1 Of 4), Viral Viruses 5800 0.24 Binding ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 91 0.32 Binding ≤ 10μM
    Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 2), Other Other 3300 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

    Analogs

    5437232
    5437232
    5437233
    5437233
    5437235
    5437235

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(azidomethyl)-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-pyrimidine-2,4-dione 5-(azidomethyl)-1-[4-hydroxy-5-(…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 2), Other Other 800 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) -1.41 -6.48 -57.74 4 10 1 156 284.252 4 ↓

    Analogs

    43943102
    43943102

    Draw Identity 99% 90% 80% 70%

    Popular Name: APHIDICOLIN APHIDICOLIN

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    And 6 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DPOLA-2-E DNA Polymerase Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 0.32 Binding ≤ 10μM
    DPOL-2-V Human Herpesvirus 6 DNA Polymerase (cluster #2 Of 4), Viral Viruses 400 0.37 Binding ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 2), Other Other 438 0.37 Binding ≤ 10μM
    Z50602-3-O Human Herpesvirus 1 (cluster #3 Of 5), Other Other 590 0.36 Functional ≤ 10μM
    Z80583-2-O Vero (Kidney Cells) (cluster #2 Of 3), Other Other 580 0.36 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) 1.85 -1.19 -5.53 4 4 0 81 338.488 2 ↓

    Analogs

    2383055
    2383055
    2558627
    2558627
    4556485
    4556485
    4556486
    4556486
    6090952
    6090952

    Draw Identity 99% 90% 80% 70%

    Popular Name: Thymidine, a-hydroxy- Thymidine, a-hydroxy-

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 2), Other Other 3500 0.42 Binding ≤ 10μM
    Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 8600 0.39 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) -2.54 -10.39 -10.56 4 8 0 124 258.23 3 ↓

    Analogs

    537850
    537850

    Draw Identity 99% 90% 80% 70%

    Popular Name: Idoxuridine Idoxuridine

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    And 34 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.58 Binding ≤ 10μM
    A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 1500 0.48 Binding ≤ 10μM
    Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 2), Other Other 400 0.53 Binding ≤ 10μM
    Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 3980 0.44 Functional ≤ 10μM
    Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 400 0.53 Functional ≤ 10μM
    Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 7100 0.42 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2800 0.46 Functional ≤ 10μM
    Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 5400 0.43 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) -0.80 -3.35 -14.11 3 7 0 105 354.1 2 ↓
    Hi High (pH 8-9.5) -0.34 -6.06 -51.55 2 7 -1 108 353.092 2 ↓

    Analogs

    3984032
    3984032
    4245721
    4245721
    4529568
    4529568
    8698272
    8698272
    2219
    2219

    Draw Identity 99% 90% 80% 70%

    Popular Name: Trifluridine Trifluridine

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    And 24 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 2000 0.40 Binding ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 1700 0.40 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) -0.99 -3.42 -16.36 3 7 0 105 296.201 3 ↓
    Mid Mid (pH 6-8) -0.53 -6.08 -53.32 2 7 -1 108 295.193 3 ↓

    Analogs

    33799539
    33799539
    44608728
    44608728

    Draw Identity 99% 90% 80% 70%

    Popular Name: Curcumin Curcumin

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    And 53 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MTSI-1-B CpG DNA Methylase (cluster #1 Of 2), Bacterial Bacteria 30 0.39 Binding ≤ 10μM
    A4-1-E Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic Eukaryotes 800 0.32 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 2410 0.29 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 3480 0.28 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 6850 0.27 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 5090 0.27 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 380 0.33 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4970 0.28 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9460 0.26 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 9940 0.26 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 9300 0.26 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 4050 0.28 Binding ≤ 10μM
    DHB3-1-E Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
    KPCE-5-E Protein Kinase C Epsilon (cluster #5 Of 5), Eukaryotic Eukaryotes 8810 0.26 Binding ≤ 10μM
    LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
    LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 8000 0.26 Binding ≤ 10μM
    MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8500 0.26 Binding ≤ 10μM
    NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 6000 0.27 Binding ≤ 10μM
    PGH1-6-E Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic Eukaryotes 8800 0.26 Binding ≤ 10μM
    Q8HY88-1-E Potassium Channel Subfamily K Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.31 Binding ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4300 0.28 ADME/T ≤ 10μM
    Z103192-1-O Trypanosoma Evansi (cluster #1 Of 2), Other Other 2000 0.30 Functional ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 4800 0.28 Functional ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 4210 0.28 Functional ≤ 10μM
    Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 10 0.41 Functional ≤ 10μM
    Z50518-1-O Human Herpesvirus 4 (cluster #1 Of 5), Other Other 10 0.41 Functional ≤ 10μM
    Z50600-2-O Vaccinia Virus (cluster #2 Of 2), Other Other 10 0.41 Functional ≤ 10μM
    Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 5), Other Other 10 0.41 Functional ≤ 10μM
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 37 0.39 Functional ≤ 10μM
    Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 10 0.41 Functional ≤ 10μM
    Z50658-4-O Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other Other 37 0.39 Functional ≤ 10μM
    Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 6810 0.27 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5580 0.27 Functional ≤ 10μM
    Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 9700 0.26 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7700 0.27 Functional ≤ 10μM
    Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 8300 0.26 Functional ≤ 10μM
    Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 1210 0.31 Functional ≤ 10μM
    Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 5000 0.27 Functional ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 8500 0.26 Functional ≤ 10μM
    Z81186-1-O LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other Other 6500 0.27 Functional ≤ 10μM
    Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 7600 0.27 Functional ≤ 10μM
    Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 4), Other Other 9000 0.26 ADME/T ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 8700 0.26 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) 2.30 7.14 -22.28 2 6 0 93 368.385 8 ↓
    Hi High (pH 8-9.5) 3.05 5.47 -58.07 2 6 -1 99 367.377 7 ↓

    Analogs

    16952920
    16952920

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lamivudine Lamivudine

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    And 56 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 27 0.71 Functional ≤ 10μM
    Z101829-1-O HBV Genotype D (cluster #1 Of 1), Other Other 460 0.59 Functional ≤ 10μM
    Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 400 0.60 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2200 0.53 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 81 0.66 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 969 0.56 Functional ≤ 10μM
    Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 2000 0.53 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 60 0.67 Functional ≤ 10μM
    Z50681-1-O Duck Hepatitis B Virus (cluster #1 Of 2), Other Other 44 0.69 Functional ≤ 10μM
    Z50755-1-O Anas Sp. (cluster #1 Of 1), Other Other 100 0.65 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 7000 0.48 Functional ≤ 10μM
    Z80947-1-O Hepatoblastoma Cell Line (cluster #1 Of 1), Other Other 70 0.67 Functional ≤ 10μM
    Z80949-1-O Hepatoma Cell Line (cluster #1 Of 1), Other Other 10 0.75 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 8 0.76 Functional ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 42 0.69 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) -1.09 -2.17 -16.53 3 6 0 90 229.261 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cidofovir Cidofovir

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    And 16 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z101697-1-O Camelpox Virus (cluster #1 Of 1), Other Other 8800 0.39 Functional ≤ 10μM
    Z101794-1-O Felid Herpesvirus 1 (cluster #1 Of 1), Other Other 1300 0.46 Functional ≤ 10μM
    Z101848-1-O Human Herpesvirus 8 (cluster #1 Of 1), Other Other 64 0.56 Functional ≤ 10μM
    Z102080-1-O Simplexvirus (cluster #1 Of 1), Other Other 3300 0.43 Functional ≤ 10μM
    Z102131-1-O Vaccinia Virus Copenhagen (cluster #1 Of 1), Other Other 9800 0.39 Functional ≤ 10μM
    Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 9500 0.39 Functional ≤ 10μM
    Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 95 0.55 Functional ≤ 10μM
    Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 480 0.49 Functional ≤ 10μM
    Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 70 0.56 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 940 0.47 Functional ≤ 10μM
    Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 9000 0.39 Functional ≤ 10μM
    Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 9400 0.39 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 570 0.49 Functional ≤ 10μM
    Z50604-1-O Murid Herpesvirus 1 (cluster #1 Of 1), Other Other 40 0.58 Functional ≤ 10μM
    Z50624-1-O Human Adenovirus Type 2 (cluster #1 Of 1), Other Other 3100 0.43 Functional ≤ 10μM
    Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 10000 0.39 Functional ≤ 10μM
    Z80335-1-O NHDF (cluster #1 Of 2), Other Other 500 0.49 Functional ≤ 10μM
    Z80709-1-O Osteoclast-like (Bone Marrow Cells) (cluster #1 Of 1), Other Other 10000 0.39 Functional ≤ 10μM
    Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 600 0.48 Functional ≤ 10μM
    Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 1), Other Other 1900 0.44 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) -2.70 -5.05 -52.83 4 9 -1 151 278.181 6 ↓

    Analogs

    13122242
    13122242
    13126763
    13126763
    13130168
    13130168
    13130413
    13130413

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-oxo-1,2-dihydro-3H-indol-3-yliden)-N-phenyl-1-hydrazinecarbothioamide 2-(2-oxo-1,2-dihydro-3H-indol-3-…

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    And 14 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2970 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) 2.55 6.56 -13.76 3 5 0 69 296.355 4 ↓
    Ref Reference (pH 7) 2.38 6.6 -34.92 4 5 1 67 297.363 5 ↓
    Ref Reference (pH 7) 2.55 6.38 -12.21 3 5 0 69 296.355 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Penciclovir Penciclovir

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    And 12 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 140 0.53 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 8650 0.39 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 700 0.48 Functional ≤ 10μM
    Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 8100 0.40 Functional ≤ 10μM
    Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 190 0.52 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) -1.48 0.54 -21.38 5 8 0 130 253.262 5 ↓

    Analogs

    4245717
    4245717
    6603353
    6603353

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ribavirin Ribavirin

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    And 31 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z100497-1-O Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other Other 7000 0.42 Functional ≤ 10μM
    Z100811-1-O Influenza A Virus (H5N1) (cluster #1 Of 1), Other Other 9400 0.41 Functional ≤ 10μM
    Z101822-1-O H3N2 Subtype (cluster #1 Of 2), Other Other 9000 0.42 Functional ≤ 10μM
    Z50142-1-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #1 Of 2), Other Other 9700 0.41 Functional ≤ 10μM
    Z50523-1-O Influenza B Virus (cluster #1 Of 1), Other Other 9000 0.42 Functional ≤ 10μM
    Z50525-1-O Tacaribe Virus (cluster #1 Of 1), Other Other 10000 0.41 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 8300 0.42 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 10000 0.41 Functional ≤ 10μM
    Z50641-1-O West Nile Virus (cluster #1 Of 2), Other Other 1100 0.49 Functional ≤ 10μM
    Z50651-1-O Vesicular Stomatitis Virus (cluster #1 Of 2), Other Other 10000 0.41 Functional ≤ 10μM
    Z50652-1-O Influenza A Virus (cluster #1 Of 4), Other Other 9800 0.41 Functional ≤ 10μM
    Z50678-2-O Respiratory Syncytial Virus (cluster #2 Of 2), Other Other 7000 0.42 Functional ≤ 10μM
    Z80040-1-O BHK-21 (Kidney Cells) (cluster #1 Of 1), Other Other 1100 0.49 Functional ≤ 10μM
    Z80249-1-O MDCK (Kidney Cells) (cluster #1 Of 2), Other Other 4900 0.44 Functional ≤ 10μM
    Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 5700 0.43 Functional ≤ 10μM
    Z80823-1-O E6SM (Embryonic Skin-muscle Fibroblast Cells) (cluster #1 Of 1), Other Other 5 0.68 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1500 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) -2.77 -8.13 -17.41 5 9 0 144 244.207 3 ↓

    Analogs

    13126763
    13126763

    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
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 3840 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) 2.98 7.23 -13.9 3 5 0 69 310.382 4 ↓
    Ref Reference (pH 7) 2.98 7.05 -12.34 3 5 0 69 310.382 4 ↓
    Ref Reference (pH 7) 2.80 7.27 -34.9 4 5 1 67 311.39 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-chlorophenyl)-1-(2-oxoindolin-3-ylidene)amino-thiourea 3-(4-chlorophenyl)-1-(2-oxoindol…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2690 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) 3.23 7.03 -12.73 3 5 0 69 330.8 4 ↓
    Hi High (pH 8-9.5) 3.69 5.23 -44.15 2 5 -1 72 329.792 4 ↓

    Analogs

    13122242
    13122242
    13130168
    13130168

    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
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 5010 0.32 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) 2.58 5.67 -13.73 3 6 0 79 326.381 5 ↓
    Hi High (pH 8-9.5) 3.04 3.99 -45.49 2 6 -1 82 325.373 5 ↓
    Hi High (pH 8-9.5) 3.04 3.74 -44.21 2 6 -1 82 325.373 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ganciclovir Ganciclovir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z101794-1-O Felid Herpesvirus 1 (cluster #1 Of 1), Other Other 8100 0.40 Functional ≤ 10μM
    Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 60 0.56 Functional ≤ 10μM
    Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 990 0.47 Functional ≤ 10μM
    Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 5000 0.41 Functional ≤ 10μM
    Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 590 0.48 Functional ≤ 10μM
    Z50529-2-O Cytomegalovirus (cluster #2 Of 2), Other Other 8800 0.39 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 990 0.47 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 500 0.49 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 9000 0.39 Functional ≤ 10μM
    Z50604-1-O Murid Herpesvirus 1 (cluster #1 Of 1), Other Other 5500 0.41 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 4000 0.42 Functional ≤ 10μM
    Z80253-1-O MEF (Embryonic Fibroblast Cells) (cluster #1 Of 1), Other Other 5000 0.41 Functional ≤ 10μM
    Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 9400 0.39 Functional ≤ 10μM
    Z80823-1-O E6SM (Embryonic Skin-muscle Fibroblast Cells) (cluster #1 Of 1), Other Other 1 0.70 Functional ≤ 10μM
    Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 900 0.47 Functional ≤ 10μM
    Z80943-1-O HEL 299 (cluster #1 Of 1), Other Other 630 0.48 Functional ≤ 10μM
    Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8400 0.39 Functional ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3500 0.42 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) -2.16 -1.32 -22.09 5 9 0 139 255.234 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Acyclovir Acyclovir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z101794-1-O Felid Herpesvirus 1 (cluster #1 Of 1), Other Other 1000 0.53 Functional ≤ 10μM
    Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 9600 0.44 Functional ≤ 10μM
    Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 7600 0.45 Functional ≤ 10μM
    Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 6900 0.45 Functional ≤ 10μM
    Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 900 0.53 Functional ≤ 10μM
    Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 4900 0.46 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 7500 0.45 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 90 0.62 Functional ≤ 10μM
    Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 384 0.56 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 990 0.53 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 20 0.67 Functional ≤ 10μM
    Z80040-1-O BHK-21 (Kidney Cells) (cluster #1 Of 1), Other Other 2000 0.50 Functional ≤ 10μM
    Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 5000 0.46 Functional ≤ 10μM
    Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 2900 0.48 Functional ≤ 10μM
    Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 7540 0.45 Functional ≤ 10μM
    Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 900 0.53 Functional ≤ 10μM
    Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8100 0.45 Functional ≤ 10μM
    Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 8710 0.44 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) -1.61 -0.6 -19.69 4 8 0 119 225.208 4 ↓

    Analogs

    4716552
    4716552
    4995154
    4995154
    4995155
    4995155
    4995156
    4995156
    8951991
    8951991

    Draw Identity 99% 90% 80% 70%

    Popular Name: Betulinic acid Betulinic acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 6500 0.22 Binding ≤ 10μM
    GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2170 0.24 Functional ≤ 10μM
    NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z103202-1-O 8505C (cluster #1 Of 2), Other Other 7260 0.22 Functional ≤ 10μM
    Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 5200 0.22 Functional ≤ 10μM
    Z50459-6-O Leishmania Donovani (cluster #6 Of 8), Other Other 4100 0.23 Functional ≤ 10μM
    Z50602-3-O Human Herpesvirus 1 (cluster #3 Of 5), Other Other 8200 0.22 Functional ≤ 10μM
    Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 3100 0.23 Functional ≤ 10μM
    Z50636-1-O Sindbis Virus (cluster #1 Of 3), Other Other 500 0.27 Functional ≤ 10μM
    Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 7000 0.22 Functional ≤ 10μM
    Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 6480 0.22 Functional ≤ 10μM
    Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 6650 0.22 Functional ≤ 10μM
    Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 1400 0.25 Functional ≤ 10μM
    Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 36 0.32 Functional ≤ 10μM
    Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 27 0.32 Functional ≤ 10μM
    Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 26 0.32 Functional ≤ 10μM
    Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 900 0.26 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) 7.04 12.1 -48.88 1 3 -1 60 455.703 2 ↓
    Lo Low (pH 4.5-6) 7.04 10.34 -5.48 2 3 0 58 456.711 2 ↓

    Analogs

    5670074
    5670074
    5670075
    5670075
    5854749
    5854749
    13783532
    13783532
    689799
    689799

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4'-Demethylpodophyllotoxin 4'-Demethylpodophyllotoxin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 100 0.34 Functional ≤ 10μM
    Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 250 0.32 Functional ≤ 10μM
    Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 3100 0.27 Functional ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 64 0.35 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 80 0.34 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 82 0.34 ADME/T ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other Other 56 0.35 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) 1.04 2.84 -16.7 2 8 0 104 400.383 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-6-(cyclopropylamino)pyrimidin-4-ol 2-amino-6-(cyclopropylamino)pyri…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-5-O Human Herpesvirus 1 (cluster #5 Of 5), Other Other 2 1.01 Functional ≤ 10μM
    Z50612-2-O Moloney Murine Sarcoma Virus (cluster #2 Of 2), Other Other 1 1.05 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) -0.17 2.37 -11.91 4 5 0 84 166.184 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-1-(2-hydroxyethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carbothioamide 4-amino-1-(2-hydroxyethoxymethyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 2500 0.44 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 9000 0.39 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) -1.02 -9.7 -16.77 5 8 0 125 268.302 5 ↓

    Analogs

    3872402
    3872402
    12503434
    12503434
    13518137
    13518137
    13704060
    13704060
    26647802
    26647802

    Draw Identity 99% 90% 80% 70%

    Popular Name: Brivudine Brivudine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
    KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 300 0.48 Binding ≤ 10μM
    Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 76 0.52 Functional ≤ 10μM
    Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 8 0.60 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 16 0.57 Functional ≤ 10μM
    Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 4000 0.40 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 80 0.52 Functional ≤ 10μM
    Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 5 0.61 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 -2.42 -16.76 3 7 0 105 333.138 3 ↓
    Hi High (pH 8-9.5) -0.48 -5.09 -53.72 2 7 -1 108 332.13 3 ↓

    Analogs

    25057
    25057
    3871113
    3871113
    3871112
    3871112
    57318
    57318

    Draw Identity 99% 90% 80% 70%

    Popular Name: Edoxudine Edoxudine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 150 0.53 Binding ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2100 0.44 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) -0.97 -3.02 -16.67 3 7 0 105 256.258 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(1S)-1-[(2,6-diaminopyrimidin-4-yl)oxymethyl]-2-hydroxy-ethoxy]methylphosphonic [(1S)-1-[(2,6-diaminopyrimidin-4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 0 0.00 Functional ≤ 10μM
    Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 240 0.49 Functional ≤ 10μM
    Z50530-4-O Human Herpesvirus 5 (cluster #4 Of 5), Other Other 0 0.00 Functional ≤ 10μM
    Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
    Z50602-5-O Human Herpesvirus 1 (cluster #5 Of 5), Other Other 0 0.00 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 0 0.00 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) -2.11 -4.44 -56.47 6 10 -1 177 293.196 7 ↓
    Mid Mid (pH 6-8) -2.11 -3.29 -137.66 5 10 -2 180 292.188 7 ↓
    Lo Low (pH 4.5-6) -2.11 -3.95 -67.07 7 10 0 178 294.204 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Helioxanthin 8-1 Helioxanthin 8-1

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 1400 0.29 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 1400 0.29 Functional ≤ 10μM
    Z50606-2-O Hepatitis B Virus (cluster #2 Of 3), Other Other 900 0.30 Functional ≤ 10μM
    Z50627-1-O Human Papillomavirus Type 11 (cluster #1 Of 1), Other Other 5800 0.26 Functional ≤ 10μM
    Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 10000 0.25 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) 3.73 2.92 -47.42 1 8 -1 106 375.316 1 ↓
    Lo Low (pH 4.5-6) 3.73 1.81 -21.55 2 8 0 103 376.324 1 ↓

    Analogs

    4093
    4093

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-187535 LS-187535

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z100081-3-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other Other 550 0.49 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 8000 0.40 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 10000 0.39 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 870 0.47 Functional ≤ 10μM
    Z50612-1-O Moloney Murine Sarcoma Virus (cluster #1 Of 2), Other Other 6000 0.41 Functional ≤ 10μM
    Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 2300 0.44 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 43 0.57 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 4600 0.42 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) -0.48 2.47 -17.8 4 7 0 110 247.258 2 ↓

    Analogs

    6119306
    6119306
    6119307
    6119307
    6119312
    6119312
    1232
    1232

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Amino-9-((1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl)-1H-purin-6(9H)-one 2-Amino-9-((1R,2R,3S)-2,3-bis(hy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 40 0.55 Functional ≤ 10μM
    Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 20 0.57 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 2000 0.42 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 40 0.55 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) -1.26 -8.47 -19.92 5 8 0 130 265.273 3 ↓

    Analogs

    6119307
    6119307
    6119312
    6119312
    3781393
    3781393

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lobucavir Lobucavir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 40 0.55 Functional ≤ 10μM
    Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 20 0.57 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 2000 0.42 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 40 0.55 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) -1.26 -8.8 -18.41 5 8 0 130 265.273 3 ↓

    Analogs

    8762249
    8762249
    8762252
    8762252
    8835967
    8835967
    8835968
    8835968
    8952537
    8952537

    Draw Identity 99% 90% 80% 70%

    Popular Name: Betulonic acid Betulonic acid

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4710 0.23 Functional ≤ 10μM
    NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z100499-2-O SARS Coronavirus (cluster #2 Of 2), Other Other 630 0.26 Functional ≤ 10μM
    Z103205-2-O A431 (cluster #2 Of 4), Other Other 3260 0.23 Functional ≤ 10μM
    Z50602-3-O Human Herpesvirus 1 (cluster #3 Of 5), Other Other 2500 0.24 Functional ≤ 10μM
    Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 5700 0.22 Functional ≤ 10μM
    Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 6000 0.22 Functional ≤ 10μM
    Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 2610 0.24 Functional ≤ 10μM
    Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 2980 0.23 Functional ≤ 10μM
    Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 9770 0.21 Functional ≤ 10μM
    Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 3), Other Other 6000 0.22 ADME/T ≤ 10μM
    Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 3), Other Other 3800 0.23 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) 6.86 14.43 -48.14 0 3 -1 57 453.687 2 ↓
    Lo Low (pH 4.5-6) 6.86 12.66 -7.5 1 3 0 54 454.695 2 ↓

    Analogs

    5988
    5988

    Draw Identity 99% 90% 80% 70%

    Popular Name: Helioxanthin Helioxanthin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50529-1-O Cytomegalovirus (cluster #1 Of 2), Other Other 7300 0.28 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 7300 0.28 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2000 0.31 Functional ≤ 10μM
    Z50606-2-O Hepatitis B Virus (cluster #2 Of 3), Other Other 160 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) 4.19 0.67 -11.9 0 6 0 63 348.31 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1900 0.32 Functional ≤ 10μM
    Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 8300 0.28 Functional ≤ 10μM
    Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 1900 0.32 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 7600 0.29 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) -1.37 -1.31 -16.11 3 10 0 155 351.315 6 ↓
    Mid Mid (pH 6-8) -0.92 -3.79 -50.61 2 10 -1 158 350.307 6 ↓

    Analogs

    33838895
    33838895

    Draw Identity 99% 90% 80% 70%

    Popular Name: chloro-dihydroxy-methyl-BLAHdione chloro-dihydroxy-methyl-BLAHdione

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.35 Binding ≤ 10μM
    HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic Eukaryotes 530 0.35 Binding ≤ 10μM
    HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
    PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 27 0.42 Binding ≤ 10μM
    SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
    HSC82-1-F Heat Shock Protein HSP 90 (HSC82) (cluster #1 Of 1), Fungal Fungi 200 0.38 Binding ≤ 10μM
    HSP82-1-F Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal Fungi 19 0.43 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7200 0.29 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 200 0.38 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 89 0.39 Functional ≤ 10μM
    Z80339-1-O NRK (cluster #1 Of 1), Other Other 290 0.37 Functional ≤ 10μM
    Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 38 0.42 Functional ≤ 10μM
    Z80622-1-O 3Y1 Cell Line (cluster #1 Of 1), Other Other 700 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) 2.70 3.67 -13.53 2 6 0 96 364.781 0 ↓
    Hi High (pH 8-9.5) 2.70 5.33 -120.39 0 6 -2 102 362.765 0 ↓
    Mid Mid (pH 6-8) 2.70 4.33 -46.69 1 6 -1 99 363.773 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Adefovir Adefovir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z102020-1-O Porcine Endogenous Retrovirus (cluster #1 Of 1), Other Other 3400 0.43 Functional ≤ 10μM
    Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 0 0.00 Functional ≤ 10μM
    Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 5000 0.41 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 0 0.00 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 200 0.52 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 7700 0.40 Functional ≤ 10μM
    Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 7900 0.40 Functional ≤ 10μM
    Z50611-2-O Moloney Murine Leukemia Virus (cluster #2 Of 3), Other Other 530 0.49 Functional ≤ 10μM
    Z50612-1-O Moloney Murine Sarcoma Virus (cluster #1 Of 2), Other Other 2200 0.44 Functional ≤ 10μM
    Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 6600 0.40 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 1700 0.45 Functional ≤ 10μM
    Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 420 0.50 Functional ≤ 10μM
    Z80295-4-O MT4 (Lymphocytes) (cluster #4 Of 8), Other Other 7500 0.40 Functional ≤ 10μM
    Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 7000 0.40 Functional ≤ 10μM
    Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 2000 0.44 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) -0.98 0.91 -42.93 3 9 -1 139 272.181 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,5aS)-5-(3,4,5-trimethoxyphenyl)-5a,8-dihydro-5H-isobenzofurano[5,6-f][1,3]benzodioxol-6-one (5R,5aS)-5-(3,4,5-trimethoxyphen…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 250 0.32 Functional ≤ 10μM
    Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 250 0.32 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 25 0.37 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 13 0.38 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 25 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) 2.24 8.2 -17.24 0 7 0 72 396.395 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zeranol Zeranol

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 72 0.43 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 1500 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) 3.74 3.71 -6.82 3 5 0 87 322.401 0 ↓
    Hi High (pH 8-9.5) 3.74 4.72 -43.81 2 5 -1 90 321.393 0 ↓

    Analogs

    5393940
    5393940

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methoxyphenyl)-3-[(2-oxoindol-3-yl)amino]thiourea 1-(4-methoxyphenyl)-3-[(2-oxoind…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2200 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) 3.52 2.18 -29.12 4 6 1 84 327.389 5 ↓
    Ref Reference (pH 7) 2.61 5.67 -12.67 3 6 0 79 326.381 5 ↓
    Ref Reference (pH 7) 2.43 5.89 -36.69 4 6 1 77 327.389 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2-oxoindolin-3-ylidene)amino]morpholine-4-carbothioamide N-[(2-oxoindolin-3-ylidene)amino…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 2740 0.39 Functional ≤ 10μM
    Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 5), Other Other 1300 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) 2.49 2.72 -36.25 3 6 1 75 291.356 3 ↓
    Ref Reference (pH 7) 1.58 4.26 -11.74 2 6 0 70 290.348 3 ↓
    Ref Reference (pH 7) 1.58 4.38 -14.55 2 6 0 70 290.348 3 ↓

    Analogs

    25491837
    25491837

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-6-dimethylamino-pyrimidin-4-ol 2-amino-6-dimethylamino-pyrimidi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 3 1.08 Functional ≤ 10μM
    Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 0 0.00 Functional ≤ 10μM
    Z50602-5-O Human Herpesvirus 1 (cluster #5 Of 5), Other Other 3 1.08 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) -0.29 2.11 -12.59 3 5 0 75 154.173 1 ↓

    Analogs

    4098919
    4098919
    4098920
    4098920
    4475321
    4475321
    11682059
    11682059
    16969582
    16969582

    Draw Identity 99% 90% 80% 70%

    Popular Name: PODOPHYLLOTOXIN PODOPHYLLOTOXIN

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
    O46399-1-E Beta Tubulin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
    Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
    Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
    Q9MZB0-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
    TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
    TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.27 Binding ≤ 10μM
    TBB-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1560 0.27 Binding ≤ 10μM
    TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Binding ≤ 10μM
    TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
    TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
    TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
    TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
    TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
    TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
    TBG1-1-E Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
    Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
    Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
    TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Functional ≤ 10μM
    TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Functional ≤ 10μM
    TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
    Z100695-1-O WRL68 (Embryonic Hepatoma Cells) (cluster #1 Of 1), Other Other 4800 0.25 Functional ≤ 10μM
    Z101973-1-O Paracentrotus Lividus (cluster #1 Of 1), Other Other 500 0.29 Functional ≤ 10μM
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 10000 0.23 Functional ≤ 10μM
    Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 12 0.37 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 50 0.34 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3 0.40 Functional ≤ 10μM
    Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 100 0.33 Functional ≤ 10μM
    Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3 0.40 Functional ≤ 10μM
    Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 500 0.29 Functional ≤ 10μM
    Z80110-1-O CV-1 (Kidney Cells) (cluster #1 Of 2), Other Other 29 0.35 Functional ≤ 10μM
    Z80121-1-O DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 23 0.36 Functional ≤ 10μM
    Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 52 0.34 Functional ≤ 10μM
    Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 2750 0.26 Functional ≤ 10μM
    Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 8100 0.24 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 50 0.34 Functional ≤ 10μM
    Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 30 0.35 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8500 0.24 Functional ≤ 10μM
    Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 14 0.37 Functional ≤ 10μM
    Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 460 0.30 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.34 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 13 0.37 Functional ≤ 10μM
    Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 18 0.36 Functional ≤ 10μM
    Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 29 0.35 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7630 0.24 Functional ≤ 10μM
    Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 9 0.38 Functional ≤ 10μM
    Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 13 0.37 Functional ≤ 10μM
    Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 7 0.38 Functional ≤ 10μM
    Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 60 0.34 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 7 0.38 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 17 0.36 Functional ≤ 10μM
    Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 500 0.29 Functional ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 8 0.38 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other Other 150 0.32 Functional ≤ 10μM
    Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 16 0.36 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 69 0.33 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 8 0.38 Functional ≤ 10μM
    Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 1000 0.28 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 1), Other Other 150 0.32 ADME/T ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 34 0.35 ADME/T ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 23 0.36 ADME/T ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 5 0.39 ADME/T ≤ 10μM
    Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 9 0.38 ADME/T ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other Other 31 0.35 ADME/T ≤ 10μM
    VE2-1-V Human Papillomavirus Regulatory Protein E2 (cluster #1 Of 1), Viral Viruses 1050 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) 1.32 4.95 -16.81 1 8 0 93 414.41 4 ↓

    Analogs

    49785288
    49785288

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Bromotubercidin 5-Bromotubercidin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.48 Binding ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 600 0.44 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 600 0.44 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 4000 0.38 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 4000 0.38 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4000 0.38 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4000 0.38 Functional ≤ 10μM
    Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 1200 0.41 Functional ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3000 0.39 Functional ≤ 10μM
    Z81032-1-O Human Neoplasticcell Line (cluster #1 Of 1), Other Other 2300 0.39 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) -0.19 -3.13 -12.98 5 8 0 127 345.153 2 ↓
    Hi High (pH 8-9.5) 2.14 5.9 -46.73 5 8 1 110 423.472 5 ↓
    Lo Low (pH 4.5-6) -0.19 -7.25 -32.98 6 8 1 128 346.161 2 ↓

    Analogs

    5161614
    5161614

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Bromotubercidin 5-Bromotubercidin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 600 0.44 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 4000 0.38 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4000 0.38 Functional ≤ 10μM
    Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 1200 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) -0.19 -2.9 -12.43 5 8 0 127 345.153 2 ↓
    Hi High (pH 8-9.5) 2.48 8.09 -93.83 5 6 2 87 425.483 4 ↓

    Analogs

    3653422
    3653422

    Draw Identity 99% 90% 80% 70%

    Popular Name: Vengicide Vengicide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.43 Binding ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 50 0.49 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 50 0.49 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 400 0.43 Functional ≤ 10μM
    Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 5 0.55 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4 0.56 Functional ≤ 10μM
    Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 10 0.53 Functional ≤ 10μM
    Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8000 0.34 Functional ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 30 0.50 Functional ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 30 0.50 Functional ≤ 10μM
    Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 4 0.56 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) -1.25 -9.07 -13.99 5 9 0 150 291.267 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: deoxypodophyllotoxin deoxypodophyllotoxin

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 25 0.37 Functional ≤ 10μM
    Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 25 0.37 Functional ≤ 10μM
    Z80110-1-O CV-1 (Kidney Cells) (cluster #1 Of 2), Other Other 6 0.40 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 6 0.40 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 10 0.39 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 6 0.40 Functional ≤ 10μM
    Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 8 0.39 Functional ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 9 0.39 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 7 0.39 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 32 0.36 ADME/T ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other Other 30 0.36 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) 2.31 8.11 -17.36 0 7 0 72 398.411 4 ↓

    Analogs

    3978018
    3978018
    6091575
    6091575
    6524892
    6524892
    16969357
    16969357
    38518590
    38518590

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cytarabine Cytarabine

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 50 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 2000 0.47 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 300 0.54 Functional ≤ 10μM
    Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 20 0.63 Functional ≤ 10μM
    Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 90 0.58 Functional ≤ 10μM
    Z80067-1-O CCRF-HSB-2 (T-cell Leukemia Cells) (cluster #1 Of 1), Other Other 150 0.56 Functional ≤ 10μM
    Z80100-1-O COLO 320 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 40 0.61 Functional ≤ 10μM
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 8000 0.42 Functional ≤ 10μM
    Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 530 0.52 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 66 0.59 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 500 0.52 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 50 0.60 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 100 0.58 Functional ≤ 10μM
    Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 620 0.51 Functional ≤ 10μM
    Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 10 0.66 Functional ≤ 10μM
    Z80362-6-O P388 (Lymphoma Cells) (cluster #6 Of 8), Other Other 140 0.56 Functional ≤ 10μM
    Z80429-1-O RPMI 6410 (cluster #1 Of 1), Other Other 60 0.59 Functional ≤ 10μM
    Z80466-1-O SF268 (cluster #1 Of 4), Other Other 7680 0.42 Functional ≤ 10μM
    Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1000 0.49 Functional ≤ 10μM
    Z80500-1-O SNB-7 (cluster #1 Of 1), Other Other 1000 0.49 Functional ≤ 10μM
    Z80678-1-O AMML Cell Line (cluster #1 Of 1), Other Other 2300 0.46 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1900 0.47 Functional ≤ 10μM
    Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 2700 0.46 Functional ≤ 10μM
    Z80777-1-O CML/BC Cell Line (cluster #1 Of 1), Other Other 210 0.55 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 24 0.63 Functional ≤ 10μM
    Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 5300 0.43 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 200 0.55 Functional ≤ 10μM
    Z81077-1-O KATO III Cell Line (cluster #1 Of 1), Other Other 300 0.54 Functional ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 700 0.51 Functional ≤ 10μM
    Z81166-1-O LLC Cell Line (cluster #1 Of 1), Other Other 5600 0.43 Functional ≤ 10μM
    Z81192-1-O PC-8 (cluster #1 Of 1), Other Other 1100 0.49 Functional ≤ 10μM
    Z81193-1-O PC-9 (cluster #1 Of 1), Other Other 6600 0.43 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 260 0.54 Functional ≤ 10μM
    Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 1000 0.49 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) -1.93 -7.17 -24.49 5 8 0 131 243.219 2 ↓

    Analogs

    39326815
    39326815
    16408126
    16408126
    16901303
    16901303

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-methyl-3,5-di(2-thienylmethylidene)piperidin-4-one hydrochloride 1-methyl-3,5-di(2-thienylmethyli…

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 5 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 5), Other Other 660 0.43 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) 3.39 7.06 -6.86 0 2 0 20 301.436 2 ↓

    Analogs

    25762144
    25762144
    31860728
    31860728
    38205612
    38205612
    15938420
    15938420

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,5-di(4-chlorobenzylidene)-1-methylpiperidin-4-one 3,5-di(4-chlorobenzylidene)-1-me…

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 6 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 5), Other Other 690 0.36 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) 5.31 10.38 -5.93 0 2 0 20 358.268 2 ↓

    Parameters Provided:

    annotation.name = Z50602
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 'Z50602' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=Z50602&filter.purchasability=purchasable

    Embed Link to Results

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