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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: 5-chloro-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-quinone 5-chloro-1-(2-hydroxyethoxymethy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 4500 0.53 Functional ≤ 10μM
    Z50681-1-O Duck Hepatitis B Virus (cluster #1 Of 2), Other Other 400 0.64 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) -0.76 -4.94 -15.02 2 6 0 84 220.612 4 ↓

    Analogs

    7048
    7048
    6524249
    6524249
    11679761
    11679761

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dexelvucitabine Dexelvucitabine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 180 0.59 Binding ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 300 0.57 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 46 0.64 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 200 0.59 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) -0.67 -5.85 -17.97 3 6 0 90 227.195 2 ↓

    Analogs

    39908017
    39908017

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-Benzyl-2-(2-(1-methyl-1H-pyrrol-2-yl)ethyl)-1H-benzo[d]imidazole 1-Benzyl-2-(2-(1-methyl-1H-pyrro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 410 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) 4.40 13.15 -9.89 0 3 0 23 315.42 5 ↓
    Lo Low (pH 4.5-6) 4.40 13.62 -31.98 1 3 1 24 316.428 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R,5S)-5-(4-amino-2-oxo-pyrimi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 188 0.35 Binding ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 8 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R,5S)-5-(4-amino-2-oxo-pyrimi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 188 0.35 Binding ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 8 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,5S)-5-(4-amino-2-oxo-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R,5S)-5-(4-amino-2-oxo-pyrimi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 188 0.35 Binding ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 8 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lamivudine-triphosphate Lamivudine-triphosphate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 188 0.35 Binding ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 8 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) -3.77 -0.75 -361.17 2 15 -4 241 465.166 8 ↓
    Mid Mid (pH 6-8) -3.77 -1.91 -224.76 3 15 -3 238 466.174 8 ↓

    Analogs

    37847064
    37847064

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(5-bromothiazol-2-yl)-2-hydroxy-3-methyl-benzamide N-(5-bromothiazol-2-yl)-2-hydrox…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-2-O Hepatitis B Virus (cluster #2 Of 3), Other Other 7600 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) 3.50 4.99 -13.27 2 4 0 62 313.176 2 ↓
    Hi High (pH 8-9.5) 3.50 5.99 -55.3 1 4 -1 65 312.168 2 ↓

    Analogs

    37847064
    37847064

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(5-bromothiazol-2-yl)-2-hydroxy-benzamide N-(5-bromothiazol-2-yl)-2-hydrox…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-2-O Hepatitis B Virus (cluster #2 Of 3), Other Other 2900 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) 3.30 4.28 -13.53 2 4 0 62 299.149 2 ↓
    Hi High (pH 8-9.5) 3.30 5.28 -56.76 1 4 -1 65 298.141 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(5-methyl-2-phenyl-pyrazol-3-yl)oxyethanol 2-(5-methyl-2-phenyl-pyrazol-3-y…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 4100 0.44 Functional ≤ 10μM
    Z50681-1-O Duck Hepatitis B Virus (cluster #1 Of 2), Other Other 200 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) -0.51 -3.18 -12.38 2 6 0 84 242.206 2 ↓

    Analogs

    4400
    4400

    Draw Identity 99% 90% 80% 70%

    Popular Name: ABACAVIR SULFATE ABACAVIR SULFATE

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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
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 5300 0.35 Binding ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 5600 0.35 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9600 0.33 Functional ≤ 10μM
    Z50612-2-O Moloney Murine Sarcoma Virus (cluster #2 Of 2), Other Other 8800 0.34 Functional ≤ 10μM
    Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 7300 0.34 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 320 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) 1.22 5.36 -10.23 4 7 0 102 286.339 4 ↓
    Lo Low (pH 4.5-6) 1.22 5.75 -28.77 5 7 1 103 287.347 4 ↓

    Analogs

    5378904
    5378904

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nitazoxanide Nitazoxanide

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    And 23 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 504 0.42 Functional ≤ 10μM
    Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 3800 0.36 Functional ≤ 10μM
    Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 6180 0.35 Functional ≤ 10μM
    Z50467-1-O Trichomonas Vaginalis (cluster #1 Of 3), Other Other 68 0.48 Functional ≤ 10μM
    Z50468-1-O Giardia Intestinalis (cluster #1 Of 4), Other Other 1214 0.39 Functional ≤ 10μM
    Z50473-1-O Plasmodium Berghei (cluster #1 Of 5), Other Other 3890 0.36 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 590 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) 2.02 7.98 -18.51 1 8 0 114 307.287 5 ↓
    Hi High (pH 8-9.5) 1.54 6.55 -43.57 0 8 -1 120 306.279 5 ↓

    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

    11616672
    11616672

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tenofovir disoproxil fumarate Tenofovir disoproxil fumarate

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    And 25 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 5100 0.21 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 7 0.33 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 2310 0.23 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) 1.05 9.77 -22.6 2 15 0 185 519.448 17 ↓

    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

    5329781
    5329781
    4578540
    4578540

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Hydroxy-N-(5-nitrothiazol-2-yl)benzamide 2-Hydroxy-N-(5-nitrothiazol-2-yl…

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    And 8 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50422-2-O Entamoeba Histolytica (cluster #2 Of 5), Other Other 1229 0.46 Functional ≤ 10μM
    Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 6190 0.41 Functional ≤ 10μM
    Z50467-1-O Trichomonas Vaginalis (cluster #1 Of 3), Other Other 211 0.52 Functional ≤ 10μM
    Z50468-1-O Giardia Intestinalis (cluster #1 Of 4), Other Other 716 0.48 Functional ≤ 10μM
    Z50473-1-O Plasmodium Berghei (cluster #1 Of 5), Other Other 5240 0.41 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 460 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) 2.45 4.5 -15.06 2 7 0 108 265.25 3 ↓
    Hi High (pH 8-9.5) 2.45 5.5 -53.82 1 7 -1 111 264.242 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (7S)-7-(2-chloro-6-fluoro-phenyl)-5-(3,4-dimethylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7S)-7-(2-chloro-6-fluoro-phenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 1700 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) 4.67 13.15 -14.07 0 4 0 43 354.816 2 ↓
    Mid Mid (pH 6-8) 4.67 14.25 -43.92 2 4 1 47 355.824 2 ↓
    Lo Low (pH 4.5-6) 4.67 13.48 -29.56 1 4 1 45 355.824 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (7R)-7-(2-chloro-6-fluoro-phenyl)-5-(3,4-dimethylphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin (7R)-7-(2-chloro-6-fluoro-phenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 1700 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) 4.67 13.92 -13.8 0 4 0 43 354.816 2 ↓
    Mid Mid (pH 6-8) 4.67 14.26 -44.02 2 4 1 47 355.824 2 ↓
    Mid Mid (pH 6-8) 4.67 14.25 -30.01 1 4 1 45 355.824 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 10-(1,1-dimethylallyl)-5-hydroxy-8,8-dimethyl-pyrano[3,2-g]chromen-2-one 10-(1,1-dimethylallyl)-5-hydroxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 6380 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) 4.62 2.7 -10.26 1 4 0 59 312.365 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(5-bromothiazol-2-yl)-5-chloro-2-hydroxy-benzamide N-(5-bromothiazol-2-yl)-5-chloro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-2-O Hepatitis B Virus (cluster #2 Of 3), Other Other 3500 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) 3.96 4.81 -11.04 2 4 0 62 333.594 2 ↓
    Hi High (pH 8-9.5) 3.96 5.81 -49.43 1 4 -1 65 332.586 2 ↓
    Hi High (pH 8-9.5) 3.48 2.62 -41.54 1 4 -1 69 332.586 2 ↓

    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
    Z50606-2-O Hepatitis B Virus (cluster #2 Of 3), Other Other 760 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) 3.69 1.5 -14.06 1 4 0 55 334.169 4 ↓

    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
    Z50606-2-O Hepatitis B Virus (cluster #2 Of 3), Other Other 660 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) 4.26 0.08 -14.69 2 6 0 95 306.705 3 ↓

    Analogs

    39914982
    39914982

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-2-O Hepatitis B Virus (cluster #2 Of 3), Other Other 730 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) 3.96 1.43 -13.87 1 4 0 55 381.169 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7R)-7-(2-chloro-6-fluoro-phenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (5S,7R)-7-(2-chloro-6-fluoro-phe…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 9100 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) 4.36 12.65 -8.69 1 4 0 43 363.223 2 ↓
    Lo Low (pH 4.5-6) 4.53 12.76 -41.1 2 4 1 47 364.231 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7S)-7-(2-chloro-6-fluoro-phenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (5S,7S)-7-(2-chloro-6-fluoro-phe…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 9100 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) 4.36 11.29 -11.47 1 4 0 43 363.223 2 ↓
    Lo Low (pH 4.5-6) 4.53 11.43 -42.3 2 4 1 47 364.231 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7R)-7-(2-chloro-6-fluoro-phenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (5R,7R)-7-(2-chloro-6-fluoro-phe…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 9100 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) 4.36 11.31 -11.5 1 4 0 43 363.223 2 ↓
    Lo Low (pH 4.5-6) 4.53 11.43 -42.24 2 4 1 47 364.231 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7S)-7-(2-chloro-6-fluoro-phenyl)-5-(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (5R,7S)-7-(2-chloro-6-fluoro-phe…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 9100 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) 4.36 12.65 -8.67 1 4 0 43 363.223 2 ↓
    Mid Mid (pH 6-8) 4.53 13.16 -30.27 2 4 1 48 364.231 2 ↓
    Lo Low (pH 4.5-6) 4.53 12.75 -41.06 2 4 1 47 364.231 2 ↓

    Analogs

    631182
    631182

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-chlorophenyl)-5-(2,6-dichlorophenyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene 3-(4-chlorophenyl)-5-(2,6-dichlo…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 4700 0.31 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) 4.87 13.05 -8.18 1 4 0 43 379.678 2 ↓
    Mid Mid (pH 6-8) 5.05 13.55 -29.83 2 4 1 48 380.686 2 ↓
    Lo Low (pH 4.5-6) 5.05 13.14 -40.7 2 4 1 47 380.686 2 ↓

    Analogs

    631182
    631182

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-chlorophenyl)-5-(2,6-dichlorophenyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene 3-(4-chlorophenyl)-5-(2,6-dichlo…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 4700 0.31 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) 4.87 11.7 -10.71 1 4 0 43 379.678 2 ↓
    Mid Mid (pH 6-8) 5.05 12.48 -30.15 2 4 1 48 380.686 2 ↓
    Lo Low (pH 4.5-6) 5.05 11.11 -41.38 2 4 1 47 380.686 2 ↓

    Analogs

    631182
    631182

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-chlorophenyl)-5-(2,6-dichlorophenyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene 3-(4-chlorophenyl)-5-(2,6-dichlo…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 4700 0.31 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) 4.87 11.68 -10.71 1 4 0 43 379.678 2 ↓
    Mid Mid (pH 6-8) 5.05 11.53 -29.65 2 4 1 48 380.686 2 ↓
    Lo Low (pH 4.5-6) 5.05 11.13 -41.38 2 4 1 47 380.686 2 ↓

    Analogs

    631182
    631182

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-chlorophenyl)-5-(2,6-dichlorophenyl)-2,6,7,9-tetrazabicyclo[4.3.0]nona-7,9-diene 3-(4-chlorophenyl)-5-(2,6-dichlo…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 4700 0.31 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) 4.87 13.05 -8.17 1 4 0 43 379.678 2 ↓
    Mid Mid (pH 6-8) 5.05 13.56 -29.83 2 4 1 48 380.686 2 ↓
    Lo Low (pH 4.5-6) 5.05 13.15 -40.71 2 4 1 47 380.686 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7R)-5-(4-chlorophenyl)-7-p-cumenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (5S,7R)-5-(4-chlorophenyl)-7-p-c…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 8800 0.28 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.12 0.63 -8.22 1 4 0 42 352.869 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7S)-5-(4-chlorophenyl)-7-p-cumenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (5S,7S)-5-(4-chlorophenyl)-7-p-c…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 8800 0.28 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.12 0.24 -10.31 1 4 0 42 352.869 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7R)-5-(4-chlorophenyl)-7-p-cumenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (5R,7R)-5-(4-chlorophenyl)-7-p-c…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 8800 0.28 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.12 0.23 -10.36 1 4 0 42 352.869 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7S)-5-(4-chlorophenyl)-7-p-cumenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine (5R,7S)-5-(4-chlorophenyl)-7-p-c…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 8800 0.28 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.12 0.64 -8.28 1 4 0 42 352.869 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7R)-7-(2-chloro-6-fluoro-phenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (5S,7R)-7-(2-chloro-6-fluoro-phe…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 5900 0.31 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) 3.84 12.2 -9.25 1 4 0 43 346.768 2 ↓
    Mid Mid (pH 6-8) 4.02 12.71 -31.13 2 4 1 48 347.776 2 ↓
    Lo Low (pH 4.5-6) 4.02 12.31 -41.87 2 4 1 47 347.776 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7S)-7-(2-chloro-6-fluoro-phenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (5S,7S)-7-(2-chloro-6-fluoro-phe…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 5900 0.31 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) 3.84 10.84 -12.38 1 4 0 43 346.768 2 ↓
    Mid Mid (pH 6-8) 4.02 11.4 -30.55 2 4 1 48 347.776 2 ↓
    Lo Low (pH 4.5-6) 4.02 10.98 -42.97 2 4 1 47 347.776 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7R)-7-(2-chloro-6-fluoro-phenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (5R,7R)-7-(2-chloro-6-fluoro-phe…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 5900 0.31 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) 3.84 10.86 -12.35 1 4 0 43 346.768 2 ↓
    Mid Mid (pH 6-8) 4.02 11.64 -31.54 2 4 1 48 347.776 2 ↓
    Lo Low (pH 4.5-6) 4.02 10.98 -43.03 2 4 1 47 347.776 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7S)-7-(2-chloro-6-fluoro-phenyl)-5-(4-fluorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyr (5R,7S)-7-(2-chloro-6-fluoro-phe…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 5900 0.31 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) 3.84 12.2 -9.24 1 4 0 43 346.768 2 ↓
    Mid Mid (pH 6-8) 4.02 12.7 -31.1 2 4 1 48 347.776 2 ↓
    Lo Low (pH 4.5-6) 4.02 12.3 -41.88 2 4 1 47 347.776 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluoro-phenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyri (5S,7R)-5-(4-bromophenyl)-7-(2-c…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 2100 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) 4.49 12.75 -8.59 1 4 0 43 407.674 2 ↓
    Mid Mid (pH 6-8) 4.67 13.27 -30.42 2 4 1 48 408.682 2 ↓
    Lo Low (pH 4.5-6) 4.67 12.86 -41.11 2 4 1 47 408.682 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7S)-5-(4-bromophenyl)-7-(2-chloro-6-fluoro-phenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyri (5S,7S)-5-(4-bromophenyl)-7-(2-c…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 2100 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) 4.49 11.4 -11.43 1 4 0 43 407.674 2 ↓
    Mid Mid (pH 6-8) 4.67 11.96 -29.93 2 4 1 48 408.682 2 ↓
    Lo Low (pH 4.5-6) 4.67 11.53 -42.28 2 4 1 47 408.682 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7R)-5-(4-bromophenyl)-7-(2-chloro-6-fluoro-phenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyri (5R,7R)-5-(4-bromophenyl)-7-(2-c…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 2100 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) 4.49 11.41 -11.44 1 4 0 43 407.674 2 ↓
    Mid Mid (pH 6-8) 4.67 12.19 -30.71 2 4 1 48 408.682 2 ↓
    Lo Low (pH 4.5-6) 4.67 11.53 -42.3 2 4 1 47 408.682 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7S)-5-(4-bromophenyl)-7-(2-chloro-6-fluoro-phenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyri (5R,7S)-5-(4-bromophenyl)-7-(2-c…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 2100 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) 4.49 12.76 -8.59 1 4 0 43 407.674 2 ↓
    Mid Mid (pH 6-8) 4.67 13.26 -30.41 2 4 1 48 408.682 2 ↓
    Lo Low (pH 4.5-6) 4.67 12.85 -41.07 2 4 1 47 408.682 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7S)-7-(2-chloro-6-fluoro-phenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyri (5R,7S)-7-(2-chloro-6-fluoro-phe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 7400 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) 4.59 1.25 -8.16 1 4 0 42 356.832 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7S)-7-(2-chloro-6-fluoro-phenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyri (5S,7S)-7-(2-chloro-6-fluoro-phe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 7400 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) 4.59 0.86 -10.96 1 4 0 42 356.832 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7R)-7-(2-chloro-6-fluoro-phenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyri (5R,7R)-7-(2-chloro-6-fluoro-phe…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 7400 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) 4.59 0.86 -10.91 1 4 0 42 356.832 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7R)-7-(2-chloro-6-fluoro-phenyl)-5-(4-ethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyri (5S,7R)-7-(2-chloro-6-fluoro-phe…

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    Vendors

    And 1 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 7400 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) 4.59 1.07 -8.89 1 4 0 42 356.832 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7S)-7-(2-chloro-6-fluoro-phenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a (5R,7S)-7-(2-chloro-6-fluoro-phe…

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    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 2200 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) 4.50 13.5 -9.06 1 4 0 43 356.832 2 ↓
    Mid Mid (pH 6-8) 4.68 14.58 -105.66 3 4 2 49 358.848 2 ↓
    Lo Low (pH 4.5-6) 4.50 14.02 -30.1 2 4 1 44 357.84 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,7S)-7-(2-chloro-6-fluoro-phenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a (5S,7S)-7-(2-chloro-6-fluoro-phe…

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    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 2200 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) 4.50 12.14 -11.43 1 4 0 43 356.832 2 ↓
    Mid Mid (pH 6-8) 4.68 13.52 -105.27 3 4 2 49 358.848 2 ↓
    Lo Low (pH 4.5-6) 4.50 12.66 -31.13 2 4 1 44 357.84 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,7R)-7-(2-chloro-6-fluoro-phenyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a (5R,7R)-7-(2-chloro-6-fluoro-phe…

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 2200 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) 4.50 12.13 -11.4 1 4 0 43 356.832 2 ↓
    Mid Mid (pH 6-8) 4.68 13.14 -105.35 3 4 2 49 358.848 2 ↓
    Lo Low (pH 4.5-6) 4.50 12.65 -31.12 2 4 1 44 357.84 2 ↓

    Parameters Provided:

    annotation.name = Z50606
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 'Z50606' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=Z50606&filter.purchasability=purchasable

    Embed Link to Results

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