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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4Z)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylene]-5-methyl-pyrazol-3-one (4Z)-2-(2-hydroxybenzoyl)-4-[(4-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 600 0.35 Binding ≤ 10μM
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 900 0.34 Binding ≤ 10μM
    Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 53 0.41 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 53 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) 3.05 7.67 -25.98 1 6 0 81 336.347 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2S,3S)-3-chloro-2-(2-hydroxyphenyl)-4-keto-azetidin-1-yl]-2-hydroxy-benzamide N-[(2S,3S)-3-chloro-2-(2-hydroxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 8200 0.31 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 8200 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) 1.91 -3.68 -17.86 3 6 0 89 332.743 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(3S,4S)-3-chloro-2-keto-4-(3,4,5-trimethoxyphenyl)azetidin-1-yl]-2-hydroxy-benzamide N-[(3S,4S)-3-chloro-2-keto-4-(3,…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 4400 0.27 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 4400 0.27 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) 1.60 -1.31 -17.31 2 8 0 97 406.822 6 ↓

    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

    Draw Identity 99% 90% 80% 70%

    Popular Name: Saquinavir Saquinavir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.17 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 170 0.19 ADME/T ≤ 10μM
    Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 1), Other Other 1 0.26 Binding ≤ 10μM
    Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 4230 0.15 Functional ≤ 10μM
    Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 35 0.21 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 960 0.17 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 97 0.20 Functional ≤ 10μM
    Z50614-1-O Human T-lymphotropic Virus 1 (cluster #1 Of 1), Other Other 18 0.22 Functional ≤ 10μM
    Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 90 0.20 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 2 0.25 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 2 0.25 Functional ≤ 10μM
    Z80076-3-O CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other Other 7 0.23 Functional ≤ 10μM
    Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 5 0.24 Functional ≤ 10μM
    Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 8), Other Other 80 0.20 Functional ≤ 10μM
    Z80516-1-O SUP-T1 (cluster #1 Of 1), Other Other 20 0.22 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 2 0.25 Functional ≤ 10μM
    Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 20 0.22 Functional ≤ 10μM
    P88142-1-V Human Immunodeficiency Virus Type 2 Pol Protein (cluster #1 Of 1), Viral Viruses 1 0.26 Binding ≤ 10μM
    Q4U254-2-V Human Rhinovirus A Protease (cluster #2 Of 3), Viral Viruses 1 0.26 Binding ≤ 10μM
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 1 0.26 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.26 -7.47 -55.36 7 11 1 167 671.863 13 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Indinavir Indinavir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 480 0.20 ADME/T ≤ 10μM
    Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 3000 0.17 Functional ≤ 10μM
    Z101839-1-O HIV-1 M:B_Lai (cluster #1 Of 1), Other Other 9 0.25 Functional ≤ 10μM
    Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 5000 0.16 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9 0.25 Functional ≤ 10μM
    Z50614-1-O Human T-lymphotropic Virus 1 (cluster #1 Of 1), Other Other 22 0.24 Functional ≤ 10μM
    Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 825 0.19 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 50 0.23 Functional ≤ 10μM
    Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 8), Other Other 50 0.23 Functional ≤ 10μM
    Q4U254-2-V Human Rhinovirus A Protease (cluster #2 Of 3), Viral Viruses 3 0.27 Binding ≤ 10μM
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 0 0.00 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.51 6.19 -23.76 4 9 0 118 613.803 12 ↓
    Mid Mid (pH 6-8) 2.51 8.52 -69.54 5 9 1 119 614.811 12 ↓

    Analogs

    44135764
    44135764

    Draw Identity 99% 90% 80% 70%

    Popular Name: AMPRENAVIR AMPRENAVIR

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 260 0.26 ADME/T ≤ 10μM
    CP3A5-1-E Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.27 ADME/T ≤ 10μM
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 30 0.30 Binding ≤ 10μM
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 1), Viral Viruses 440 0.25 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 98 0.28 Functional ≤ 10μM
    Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 98 0.28 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 440 0.25 Functional ≤ 10μM
    Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 36 0.30 Functional ≤ 10μM
    Z80295-7-O MT4 (Lymphocytes) (cluster #7 Of 8), Other Other 440 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) 4.13 4.23 -14.86 4 9 0 131 505.637 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Reyataz Reyataz

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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 26 0.21 Binding ≤ 10μM
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 0 0.00 Binding ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 95 0.19 Functional ≤ 10μM
    Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 70 0.20 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 93 0.19 Functional ≤ 10μM
    Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 8), Other Other 93 0.19 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 7.97 -4.79 -23.74 5 13 0 171 704.869 18 ↓
    Lo Low (pH 4.5-6) 7.97 -4.66 -44.55 6 13 1 172 705.877 18 ↓

    Analogs

    3978074
    3978074
    4245659
    4245659
    4245660
    4245660
    4467870
    4467870
    11592709
    11592709

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zidovudine Zidovudine

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    And 37 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 7000 0.38 Binding ≤ 10μM
    CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.60 Functional ≤ 10μM
    Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 1), Other Other 20 0.57 Binding ≤ 10μM
    Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 4 0.62 Functional ≤ 10μM
    Z102020-1-O Porcine Endogenous Retrovirus (cluster #1 Of 1), Other Other 23 0.56 Functional ≤ 10μM
    Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 3400 0.40 Functional ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 7 0.60 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 46 0.54 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9600 0.37 Functional ≤ 10μM
    Z50609-1-O Simian Immunodeficiency Virus (cluster #1 Of 2), Other Other 12 0.58 Functional ≤ 10μM
    Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 9 0.59 Functional ≤ 10μM
    Z50664-1-O Rauscher Murine Leukemia Virus (cluster #1 Of 1), Other Other 23 0.56 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 9 0.59 Functional ≤ 10μM
    Z50737-1-O Human Immunodeficiency Virus 3 (cluster #1 Of 1), Other Other 40 0.55 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 9 0.59 Functional ≤ 10μM
    Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 6 0.61 Functional ≤ 10μM
    Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 6 0.61 Functional ≤ 10μM
    Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 95 0.52 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 6180 0.38 Functional ≤ 10μM
    Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 6 0.61 Functional ≤ 10μM
    Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 6 0.61 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 10 0.59 Functional ≤ 10μM
    Z80384-1-O PBL (Peripheral Blood Lymphocytes) (cluster #1 Of 1), Other Other 29 0.56 Functional ≤ 10μM
    Z80516-1-O SUP-T1 (cluster #1 Of 1), Other Other 50 0.54 Functional ≤ 10μM
    Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 40 0.55 Functional ≤ 10μM
    Z80683-1-O ATH8 Cell Line (cluster #1 Of 1), Other Other 400 0.47 Functional ≤ 10μM
    Z80688-1-O B(EBV+) Cell Line (cluster #1 Of 1), Other Other 1 0.66 Functional ≤ 10μM
    Z80721-1-O BxT Cell Line (cluster #1 Of 1), Other Other 55 0.53 Functional ≤ 10μM
    Z80737-1-O C3H/3T3 (Embryonic Fibroblast Cells) (cluster #1 Of 1), Other Other 20 0.57 Functional ≤ 10μM
    Z80760-1-O CFU-GM Cell Line (cluster #1 Of 1), Other Other 1500 0.43 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 870 0.45 Functional ≤ 10μM
    Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 9 0.59 Functional ≤ 10μM
    Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 10 0.59 Functional ≤ 10μM
    Z81223-1-O M Cell Line (cluster #1 Of 1), Other Other 15 0.58 Functional ≤ 10μM
    Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 9 0.59 Functional ≤ 10μM
    Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 4), Other Other 700 0.45 ADME/T ≤ 10μM
    Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 45 0.54 ADME/T ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 6 0.61 Binding ≤ 10μM
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 6 0.61 Binding ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral Viruses 8 0.60 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) -0.10 -3.76 -14.65 2 9 0 134 267.245 3 ↓

    Analogs

    4400
    4400

    Draw Identity 99% 90% 80% 70%

    Popular Name: ABACAVIR SULFATE ABACAVIR SULFATE

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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

    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: Ritonavir Ritonavir

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    And 4 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1500 0.16 Functional ≤ 10μM
    CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 0.16 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.20 ADME/T ≤ 10μM
    CP3A5-1-E Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.19 ADME/T ≤ 10μM
    Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 2233 0.16 Functional ≤ 10μM
    Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 34 0.21 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9664 0.14 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 25 0.21 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 90 0.20 Functional ≤ 10μM
    Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 84 0.20 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 38 0.21 Functional ≤ 10μM
    Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 10 0.22 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 90 0.20 Functional ≤ 10μM
    Z102164-1-O Liver Microsomes (cluster #1 Of 1), Other Other 40 0.21 ADME/T ≤ 10μM
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 60 0.20 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 7.51 12.91 -25.34 4 11 0 146 720.962 18 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: elvitegravir elvitegravir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 7 0.37 Binding ≤ 10μM
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 900 0.27 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 1 0.41 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 1 0.41 Functional ≤ 10μM
    Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 1), Other Other 2120 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) 3.59 10.77 -65.17 1 6 -1 92 446.882 7 ↓
    Hi High (pH 8-9.5) 1.93 11.38 -50.45 3 7 1 74 352.466 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Apricitabine Apricitabine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 7540 0.48 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 1000 0.56 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) -1.09 -6.36 -21.45 3 6 0 90 229.261 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: S-1360 S-1360

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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 20 0.47 Binding ≤ 10μM
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 20 0.47 Binding ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 140 0.42 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 200 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) 2.06 10.25 -13.23 1 6 0 89 313.288 6 ↓
    Hi High (pH 8-9.5) 3.25 9.07 -64.17 1 6 -1 95 312.28 5 ↓
    Hi High (pH 8-9.5) 3.25 9.13 -60.88 1 6 -1 95 312.28 5 ↓

    Analogs

    18097
    18097

    Draw Identity 99% 90% 80% 70%

    Popular Name: Efavirenz Efavirenz

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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 10 0.53 Binding ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral Viruses 57 0.48 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 94 0.47 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 8 0.54 Functional ≤ 10μM
    Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 40 0.49 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 74 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) 4.53 7.44 -10.07 1 3 0 38 315.678 1 ↓
    Hi High (pH 8-9.5) 4.16 4.86 -45.07 0 3 -1 45 314.67 1 ↓

    Analogs

    40147
    40147
    40148
    40148
    40149
    40149

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2',3'-DIDEOXYADENOSINE 2',3'-DIDEOXYADENOSINE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2600 0.46 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 6300 0.43 Functional ≤ 10μM
    Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 7200 0.42 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 6300 0.43 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 6300 0.43 Functional ≤ 10μM
    Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 8000 0.42 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 6000 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) 0.02 1.15 -10.79 3 7 0 99 235.247 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[[4-benzyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine 4-[[4-benzyl-5-(2-thienyl)-1,2,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 4800 0.30 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 4000 0.30 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) 4.18 12.25 -11.39 0 4 0 44 364.499 6 ↓
    Lo Low (pH 4.5-6) 4.18 12.53 -42.84 1 4 1 45 365.507 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-thienyl)-1,2,4-triazole 4-benzyl-3-[(4-methoxyphenyl)met…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3000 0.29 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 4300 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) 5.52 13.3 -11.25 0 4 0 40 393.537 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Raltegravir Raltegravir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9 0.35 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9 0.35 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 2 0.38 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) -0.81 0.67 -15.35 3 11 0 152 444.423 6 ↓
    Hi High (pH 8-9.5) -0.81 1.61 -55.71 2 11 -1 155 443.415 6 ↓
    Hi High (pH 8-9.5) -0.74 -3.29 -50.91 2 11 -1 159 443.415 6 ↓

    Analogs

    33737268
    33737268

    Draw Identity 99% 90% 80% 70%

    Popular Name: Chicoric acid Chicoric acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 80 0.29 Binding ≤ 10μM
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 800 0.25 Binding ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 810 0.25 Functional ≤ 10μM
    Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 5300 0.22 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.27 4.82 -135 4 12 -2 214 472.358 11 ↓

    Analogs

    11616147
    11616147
    3629271
    3629271

    Draw Identity 99% 90% 80% 70%

    Popular Name: Emtricitabine Emtricitabine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 430 0.56 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 2100 0.50 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 30 0.66 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 -6.58 -16.56 3 6 0 90 247.251 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Etravirine Etravirine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ABCG2-2-E ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.26 Binding ≤ 10μM
    CYSP-4-E Cruzipain (cluster #4 Of 4), Eukaryotic Eukaryotes 4000 0.27 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
    MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.25 Binding ≤ 10μM
    MRP2-1-E Canalicular Multispecific Organic Anion Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7800 0.26 Binding ≤ 10μM
    MRP3-1-E Canalicular Multispecific Organic Anion Transporter 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.26 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 726 0.31 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 10 0.40 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 9 0.40 Functional ≤ 10μM
    Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 7 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) 5.03 0.49 -10.21 3 7 0 120 435.285 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: HEPT HEPT

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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 7000 0.34 Binding ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral Viruses 5060 0.35 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8100 0.34 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 8100 0.34 Functional ≤ 10μM
    Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 2000 0.38 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 7000 0.34 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 8300 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) 1.27 1.63 -10.91 2 6 0 84 308.359 6 ↓
    Hi High (pH 8-9.5) 1.72 -0.17 -52.66 1 6 -1 87 307.351 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4Z)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylene]pyrazol-3-one (4Z)-2-(2-hydroxybenzoyl)-5-meth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 2000 0.28 Binding ≤ 10μM
    Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 240 0.32 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 240 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) 2.62 7.52 -30.37 1 8 0 100 396.399 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4Z)-4-[(3,4-dimethoxyphenyl)methylene]-2-(2-hydroxybenzoyl)-5-methyl-pyrazol-3-one (4Z)-4-[(3,4-dimethoxyphenyl)met…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 500 0.33 Binding ≤ 10μM
    Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 150 0.35 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 150 0.35 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.64 7.58 -27.63 1 7 0 91 366.373 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4Z)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxy-phenyl)methylene]-5-methyl-pyrazol-3-one (4Z)-2-(2-hydroxybenzoyl)-4-[(4-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 800 0.33 Binding ≤ 10μM
    Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 94 0.38 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 94 0.38 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.33 5.52 -28.47 2 7 0 102 352.346 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N/A N/A

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 9700 0.23 ADME/T ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8 0.38 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 8016 0.24 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) 0.83 -0.94 -14.43 1 8 0 95 406.442 4 ↓
    Mid Mid (pH 6-8) 0.83 -0.84 -43.75 2 8 1 96 407.45 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazide 2-hydroxy-N'-(2-hydroxybenzoyl)b…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 730 0.43 Binding ≤ 10μM
    Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 2200 0.40 Functional ≤ 10μM
    Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 100 0.49 Functional ≤ 10μM
    Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 100 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) 2.90 -4.15 -13.39 4 6 0 98 272.26 3 ↓

    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

    6524249
    6524249
    11679761
    11679761
    2300
    2300

    Draw Identity 99% 90% 80% 70%

    Popular Name: ACH-126443 ACH-126443

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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 8 0.71 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 34 0.65 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 200 0.59 Functional ≤ 10μM
    Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 9000 0.44 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 9400 0.44 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 6500 0.45 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 17 0.68 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 -6.29 -12.12 3 6 0 90 227.195 2 ↓

    Analogs

    6475463
    6475463

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-benzyl-3-benzylsulfanyl-5-(2-thienyl)-1,2,4-triazole 4-benzyl-3-benzylsulfanyl-5-(2-t…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3700 0.30 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 4400 0.30 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) 5.47 1.49 -10.21 0 3 0 30 363.511 6 ↓

    Analogs

    44306705
    44306705

    Draw Identity 99% 90% 80% 70%

    Popular Name: Bevirimat Bevirimat

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 96 0.23 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 0 0.00 Functional ≤ 10μM
    Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 8), Other Other 96 0.23 Functional ≤ 10μM
    Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 7000 0.17 Functional ≤ 10μM
    Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3500 0.18 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) 7.90 5.83 -100.58 0 6 -2 106 582.822 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: STAVUDINE STAVUDINE

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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 7800 0.45 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 651 0.54 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 940 0.53 Functional ≤ 10μM
    Z50612-1-O Moloney Murine Sarcoma Virus (cluster #1 Of 2), Other Other 2500 0.49 Functional ≤ 10μM
    Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 790 0.53 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 770 0.53 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
    Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 800 0.53 Functional ≤ 10μM
    Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 80 0.62 Functional ≤ 10μM
    Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 59 0.63 Functional ≤ 10μM
    Z80077-1-O CEM-TK(-) (cluster #1 Of 1), Other Other 10000 0.44 Functional ≤ 10μM
    Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 2000 0.50 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 710 0.54 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 770 0.53 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 90 0.62 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 270 0.57 Functional ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 500 0.55 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) -0.54 -0.44 -16.04 2 6 0 84 224.216 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zerit Zerit

    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
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 500 0.55 Binding ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 651 0.54 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 770 0.53 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
    Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 800 0.53 Functional ≤ 10μM
    Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 80 0.62 Functional ≤ 10μM
    Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 59 0.63 Functional ≤ 10μM
    Z80077-1-O CEM-TK(-) (cluster #1 Of 1), Other Other 10000 0.44 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 770 0.53 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 270 0.57 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) -0.54 -1.51 -9.78 2 6 0 84 224.216 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zerit Zerit

    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
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 500 0.55 Binding ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 651 0.54 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 770 0.53 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
    Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 800 0.53 Functional ≤ 10μM
    Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 80 0.62 Functional ≤ 10μM
    Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 59 0.63 Functional ≤ 10μM
    Z80077-1-O CEM-TK(-) (cluster #1 Of 1), Other Other 10000 0.44 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 770 0.53 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 270 0.57 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) -0.54 -0.47 -16.99 2 6 0 84 224.216 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zerit Zerit

    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
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 651 0.54 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 770 0.53 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
    Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 800 0.53 Functional ≤ 10μM
    Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 80 0.62 Functional ≤ 10μM
    Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 59 0.63 Functional ≤ 10μM
    Z80077-1-O CEM-TK(-) (cluster #1 Of 1), Other Other 10000 0.44 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 770 0.53 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 270 0.57 Functional ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 500 0.55 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) -0.54 0 -17.97 2 6 0 84 224.216 2 ↓

    Analogs

    1531882
    1531882

    Draw Identity 99% 90% 80% 70%

    Popular Name: WUWEIZISU C WUWEIZISU C

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    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 3100 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) 5.05 7.78 -10.5 0 6 0 55 384.428 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1H-Benzimidazol-2-ylmethyl)amine (1H-Benzimidazol-2-ylmethyl)amine

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    And 90 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50677-3-O Human Immunodeficiency Virus (cluster #3 Of 3), Other Other 1000 0.76 Functional ≤ 10μM
    Z80156-9-O HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other Other 0 0.00 Functional ≤ 10μM
    Z80186-10-O K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other Other 0 0.00 Functional ≤ 10μM
    Z80466-4-O SF268 (cluster #4 Of 4), Other Other 0 0.00 Functional ≤ 10μM
    Z80485-5-O SK-MEL-28 (Melanoma Cells) (cluster #5 Of 6), Other Other 0 0.00 Functional ≤ 10μM
    Z80493-6-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #6 Of 6), Other Other 0 0.00 Functional ≤ 10μM
    Z81024-8-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other Other 0 0.00 Functional ≤ 10μM
    Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 6), 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) 0.72 1.27 -49.96 4 3 1 56 148.189 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-5-[6-chloro-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]benzonitrile 3-chloro-5-[6-chloro-2-fluoro-3-…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 7 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) 5.01 10 -12.11 1 6 0 87 414.227 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tenofovir Tenofovir

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 44 More

    Activity (Go SEA)

    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 2800 0.41 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 7200 0.38 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 940 0.44 Functional ≤ 10μM
    Z50611-2-O Moloney Murine Leukemia Virus (cluster #2 Of 3), Other Other 230 0.49 Functional ≤ 10μM
    Z50612-1-O Moloney Murine Sarcoma Virus (cluster #1 Of 2), Other Other 4600 0.39 Functional ≤ 10μM
    Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 7200 0.38 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 3600 0.40 Functional ≤ 10μM
    Z80295-4-O MT4 (Lymphocytes) (cluster #4 Of 8), Other Other 2300 0.42 Functional ≤ 10μM
    Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 3670 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) -0.62 1.5 -46.54 3 9 -1 139 286.208 5 ↓

    Analogs

    1531911
    1531911
    1611127
    1611127
    1611128
    1611128
    2558151
    2558151
    4214303
    4214303

    Draw Identity 99% 90% 80% 70%

    Popular Name: Schisandrin B Schisandrin B

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    Vendors

    And 4 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ATR-1-E Serine-protein Kinase ATR (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.25 Binding ≤ 10μM
    Z50677-2-O Human Immunodeficiency Virus (cluster #2 Of 3), Other Other 2000 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) 5.00 8.45 -11.72 0 6 0 55 400.471 4 ↓

    Analogs

    4098927
    4098927
    5665357
    5665357
    5665358
    5665358
    5665360
    5665360

    Draw Identity 99% 90% 80% 70%

    Popular Name: Gomisin G Gomisin G

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 11 0.29 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 11 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) 5.63 9.1 -15.76 1 9 0 102 536.577 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Deoxythymidine triphosphate Deoxythymidine triphosphate

    Find On: PubMed — Wikipedia — Google

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    And 1 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 50 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nevirapine Nevirapine

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 38 More

    Activity (Go SEA)

    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 9000 0.35 Binding ≤ 10μM
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 101 0.49 Binding ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral Viruses 52 0.51 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9900 0.35 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 50 0.51 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 40 0.52 Functional ≤ 10μM
    Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 303 0.46 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 96 0.49 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 84 0.50 Functional ≤ 10μM
    Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 5000 0.37 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 89 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) 1.39 6.59 -11.74 1 5 0 64 266.304 1 ↓
    Lo Low (pH 4.5-6) 1.39 7.06 -37.11 2 5 1 65 267.312 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: UK-453061 UK-453061

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 7 0.50 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 4 0.51 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) 2.46 2.22 -10.54 1 6 0 94 310.357 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[5-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chloro-3-fluoro-phenoxy]-5-chloro-benzonitr 3-[5-[(6-amino-2H-pyrazolo[3,4-b…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4400 0.25 ADME/T ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 10 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) 5.25 8.79 -13.1 3 7 0 110 444.253 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3'-Azido-2',3'-dideoxyguanosine 3'-Azido-2',3'-dideoxyguanosine

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 7900 0.34 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 180 0.45 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.72 -4.09 -21.63 4 11 0 169 292.259 3 ↓

    Analogs

    5065621
    5065621

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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    And 5 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 1100 0.30 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) 5.74 1.94 -11.5 0 4 0 39 387.508 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-benzyl-3-(2-furyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole 4-benzyl-3-(2-furyl)-5-[(4-metho…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 5900 0.27 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) 4.88 12.62 -11.57 0 5 0 53 377.469 7 ↓

    Parameters Provided:

    annotation.name = Z50677
anotation.type = F10
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 'Z50677' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=Z50677&filter.purchasability=purchasable

    Embed Link to Results

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