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

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-allyloxy-2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6- 8-allyloxy-2-amino-9-[(2R,3R,4S,…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.99 -5.96 -22.52 6 11 0 169 339.308 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-allyloxy-2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6- 8-allyloxy-2-amino-9-[(2R,3R,4R,…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.99 -6.98 -24.04 6 11 0 169 339.308 5 ↓

    Analogs

    26578663
    26578663
    5893431
    5893431

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]purin-6-ol 9-[2-(hydroxymethyl)-1,3-oxathio…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.97 1.24 -22.97 2 7 0 93 254.271 2 ↓
    Hi High (pH 8-9.5) -0.52 0.14 -47.69 1 7 -1 96 253.263 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzyl benzyl

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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 720 0.23 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 5700 0.19 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50602 Z50602 Human Herpesvirus 1 8000 0.19 Functional ≤ 10μM
    Z50515 Z50515 Human Herpesvirus 2 1400 0.22 Functional ≤ 10μM
    Z50527 Z50527 Human Herpesvirus 3 1000 0.22 Functional ≤ 10μM
    Z50607 Z50607 Human Immunodeficiency Virus 1 5700 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) 1.56 11.04 -26 4 13 0 173 542.489 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-9-[(2S,5S)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]purin-6-ol 2-amino-9-[(2S,5S)-3-fluoro-5-(h…

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    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) -0.60 1.52 -29.06 4 7 0 110 283.288 2 ↓

    Analogs

    32107391
    32107391
    4257481
    4257481

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-8-(4-morpholinyl)-1,9-dihydro-6H-purin-6-one 9-[3,4-dihydroxy-5-(hydroxymethy…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -1.55 -4.39 -32.37 4 11 0 146 353.335 3 ↓
    Hi High (pH 8-9.5) -1.09 -5.52 -68.87 3 11 -1 149 352.327 3 ↓

    Analogs

    32107391
    32107391
    4257481
    4257481

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-8-(4-morpholinyl)-1,9-dihydro-6H-purin-6-one 9-[3,4-dihydroxy-5-(hydroxymethy…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -1.55 -5.39 -32 4 11 0 146 353.335 3 ↓
    Hi High (pH 8-9.5) -1.09 -6.51 -65.99 3 11 -1 149 352.327 3 ↓

    Analogs

    36152047
    36152047
    13558740
    13558740

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(1S,4S)-4-(2-amino-6-hydroxy-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[hydroxy(phosphonooxy)phospho [(1S,4S)-4-(2-amino-6-hydroxy-pu…

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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 300 0.30 Binding ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 300 0.30 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 300 0.30 Binding ≤ 1μM
    Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 300 0.30 Binding ≤ 10μM
    Z50607 Z50607 Human Immunodeficiency Virus 1 300 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) -3.53 2.68 -357.56 3 16 -4 261 483.163 8 ↓
    Mid Mid (pH 6-8) -3.53 1.52 -222.45 4 16 -3 258 484.171 8 ↓

    Analogs

    36152040
    36152040

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(1R,4R)-4-(2-amino-6-hydroxy-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[hydroxy(phosphonooxy)phospho [(1R,4R)-4-(2-amino-6-hydroxy-pu…

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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 300 0.30 Binding ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 300 0.30 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 300 0.30 Binding ≤ 1μM
    Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 300 0.30 Binding ≤ 10μM
    Z50607 Z50607 Human Immunodeficiency Virus 1 300 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) -3.53 2.66 -370.92 3 16 -4 261 483.163 8 ↓
    Mid Mid (pH 6-8) -3.53 1.5 -232.79 4 16 -3 258 484.171 8 ↓

    Analogs

    13642565
    13642565

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(1R,4R)-4-(2-amino-6-hydroxy-purin-9-yl)cyclopent-2-en-1-yl]methyl [(1R,4R)-4-(2-amino-6-hydroxy-pu…

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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 37 0.35 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 37 0.35 Binding ≤ 1μM
    Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 37 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -3.16 4.31 -369.44 3 16 -4 261 483.163 8 ↓
    Mid Mid (pH 6-8) -3.16 3.15 -231.72 4 16 -3 258 484.171 8 ↓

    Analogs

    31517421
    31517421

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2',3'-DIDEOXYGUANOSINE 5'-TRIPHOSPHATE*LITHIUM 10 MM 2',3'-DIDEOXYGUANOSINE 5'-TRIPHO…

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    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) -3.82 2.22 -374.74 3 17 -4 270 487.151 8 ↓
    Mid Mid (pH 6-8) -3.82 1.07 -236.34 4 17 -3 267 488.159 8 ↓

    Analogs

    31517421
    31517421
    25760528
    25760528

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2',3'-DIDEOXYGUANOSINE 5'-TRIPHOSPHATE*LITHIUM 10 MM 2',3'-DIDEOXYGUANOSINE 5'-TRIPHO…

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    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) -3.82 2.2 -375.8 3 17 -4 270 487.151 8 ↓
    Mid Mid (pH 6-8) -3.82 1.05 -237.01 4 17 -3 267 488.159 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4R,5S)-5-[2-[(E)-2-fluorovinyl]-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]met [(2S,3S,4R,5S)-5-[2-[(E)-2-fluor…

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    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) -1.88 -1 -157.92 3 12 -2 186 390.22 5 ↓
    Hi High (pH 8-9.5) -1.42 -2.89 -212.88 2 12 -3 189 389.212 5 ↓
    Mid Mid (pH 6-8) -1.88 -2.16 -65.3 4 12 -1 183 391.228 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4R,5R)-5-[2-[(E)-2-fluorovinyl]-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]met [(2S,3S,4R,5R)-5-[2-[(E)-2-fluor…

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    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) -1.88 -1.66 -152.11 3 12 -2 186 390.22 5 ↓
    Hi High (pH 8-9.5) -1.42 -3.56 -210.84 2 12 -3 189 389.212 5 ↓
    Mid Mid (pH 6-8) -1.88 -2.81 -60.84 4 12 -1 183 391.228 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4S,5S)-5-[2-[(E)-2-fluorovinyl]-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]met [(2S,3S,4S,5S)-5-[2-[(E)-2-fluor…

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    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) -1.88 -2.73 -152.48 3 12 -2 186 390.22 5 ↓
    Hi High (pH 8-9.5) -1.42 -4.62 -208.56 2 12 -3 189 389.212 5 ↓
    Mid Mid (pH 6-8) -1.88 -3.89 -60.37 4 12 -1 183 391.228 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4S,5R)-5-[2-[(E)-2-fluorovinyl]-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]met [(2S,3S,4S,5R)-5-[2-[(E)-2-fluor…

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    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) -1.88 -2.56 -155.78 3 12 -2 186 390.22 5 ↓
    Hi High (pH 8-9.5) -1.42 -4.46 -212.14 2 12 -3 189 389.212 5 ↓
    Mid Mid (pH 6-8) -1.88 -3.72 -62.41 4 12 -1 183 391.228 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4R,5S)-5-[2-(chloromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5S)-5-[2-(chloromethy…

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    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) -1.81 -0.95 -159.99 3 12 -2 186 394.664 5 ↓
    Hi High (pH 8-9.5) -1.35 -3.35 -213.49 2 12 -3 189 393.656 5 ↓
    Mid Mid (pH 6-8) -1.81 -2.1 -66.74 4 12 -1 183 395.672 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4R,5R)-5-[2-(chloromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5R)-5-[2-(chloromethy…

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    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) -1.81 -1.62 -156.49 3 12 -2 186 394.664 5 ↓
    Hi High (pH 8-9.5) -1.35 -4.03 -212.52 2 12 -3 189 393.656 5 ↓
    Mid Mid (pH 6-8) -1.81 -2.78 -64.39 4 12 -1 183 395.672 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4S,5S)-5-[2-(chloromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5S)-5-[2-(chloromethy…

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    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) -1.81 -2.69 -155.5 3 12 -2 186 394.664 5 ↓
    Hi High (pH 8-9.5) -1.35 -5.08 -209.14 2 12 -3 189 393.656 5 ↓
    Mid Mid (pH 6-8) -1.81 -3.84 -62.78 4 12 -1 183 395.672 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4S,5R)-5-[2-(chloromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5R)-5-[2-(chloromethy…

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    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) -1.81 -2.5 -158.19 3 12 -2 186 394.664 5 ↓
    Hi High (pH 8-9.5) -1.35 -4.9 -213.75 2 12 -3 189 393.656 5 ↓
    Mid Mid (pH 6-8) -1.81 -3.66 -64.44 4 12 -1 183 395.672 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4R,5S)-5-[2-(fluoromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5S)-5-[2-(fluoromethy…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.11 -1.54 -161.44 3 12 -2 186 378.209 5 ↓
    Hi High (pH 8-9.5) -1.66 -3.74 -214.6 2 12 -3 189 377.201 5 ↓
    Mid Mid (pH 6-8) -2.11 -2.7 -68.04 4 12 -1 183 379.217 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4R,5R)-5-[2-(fluoromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5R)-5-[2-(fluoromethy…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.11 -2.21 -158 3 12 -2 186 378.209 5 ↓
    Hi High (pH 8-9.5) -1.66 -4.42 -213.79 2 12 -3 189 377.201 5 ↓
    Mid Mid (pH 6-8) -2.11 -3.37 -65.89 4 12 -1 183 379.217 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4S,5S)-5-[2-(fluoromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5S)-5-[2-(fluoromethy…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.11 -3.28 -156.84 3 12 -2 186 378.209 5 ↓
    Hi High (pH 8-9.5) -1.66 -5.47 -210.26 2 12 -3 189 377.201 5 ↓
    Mid Mid (pH 6-8) -2.11 -4.43 -64.15 4 12 -1 183 379.217 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4S,5R)-5-[2-(fluoromethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5R)-5-[2-(fluoromethy…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.11 -3.09 -159.58 3 12 -2 186 378.209 5 ↓
    Hi High (pH 8-9.5) -1.66 -5.28 -215.01 2 12 -3 189 377.201 5 ↓
    Mid Mid (pH 6-8) -2.11 -4.25 -65.68 4 12 -1 183 379.217 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4R,5S)-3,4-dihydroxy-5-(6-hydroxy-2-vinyl-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5S)-3,4-dihydroxy-5-(…

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    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) -1.71 -1.12 -160.33 3 12 -2 186 372.23 5 ↓
    Hi High (pH 8-9.5) -1.25 -3.01 -219 2 12 -3 189 371.222 5 ↓
    Mid Mid (pH 6-8) -1.71 -2.28 -67.11 4 12 -1 183 373.238 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-vinyl-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,4R,5R)-3,4-dihydroxy-5-(…

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    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) -1.71 -1.78 -155.03 3 12 -2 186 372.23 5 ↓
    Hi High (pH 8-9.5) -1.25 -3.68 -216.49 2 12 -3 189 371.222 5 ↓
    Mid Mid (pH 6-8) -1.71 -2.94 -63.18 4 12 -1 183 373.238 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4S,5S)-3,4-dihydroxy-5-(6-hydroxy-2-vinyl-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5S)-3,4-dihydroxy-5-(…

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    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) -1.71 -2.85 -155.35 3 12 -2 186 372.23 5 ↓
    Hi High (pH 8-9.5) -1.25 -4.74 -214.63 2 12 -3 189 371.222 5 ↓
    Mid Mid (pH 6-8) -1.71 -4 -62.58 4 12 -1 183 373.238 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4S,5R)-3,4-dihydroxy-5-(6-hydroxy-2-vinyl-purin-9-yl)tetrahydrofuran-2-yl]methyl [(2S,3S,4S,5R)-3,4-dihydroxy-5-(…

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    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) -1.71 -2.68 -158.43 3 12 -2 186 372.23 5 ↓
    Hi High (pH 8-9.5) -1.25 -4.57 -218.3 2 12 -3 189 371.222 5 ↓
    Mid Mid (pH 6-8) -1.71 -3.83 -64.36 4 12 -1 183 373.238 5 ↓

    Analogs

    27888045
    27888045
    27888052
    27888052

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4R,5S)-5-[2-(dihydroxymethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methy [(2S,3S,4R,5S)-5-[2-(dihydroxyme…

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    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) -3.70 -6.97 -158.36 5 14 -2 226 392.217 5 ↓
    Hi High (pH 8-9.5) -3.25 -8.98 -216.88 4 14 -3 229 391.209 5 ↓
    Mid Mid (pH 6-8) -3.70 -8.12 -65.93 6 14 -1 223 393.225 5 ↓

    Analogs

    27888045
    27888045
    27888052
    27888052

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,4R,5R)-5-[2-(dihydroxymethyl)-6-hydroxy-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methy [(2S,3S,4R,5R)-5-[2-(dihydroxyme…

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    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) -3.70 -7.64 -155.39 5 14 -2 226 392.217 5 ↓
    Hi High (pH 8-9.5) -3.25 -9.66 -214.67 4 14 -3 229 391.209 5 ↓
    Mid Mid (pH 6-8) -3.70 -8.79 -62.79 6 14 -1 223 393.225 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC006835 DNC006835

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TYPH-1-E Thymidine Phosphorylase (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.17 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 4400 0.17 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.94 13.95 -24.31 2 9 0 112 606.723 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R,3S,4R,5R)-2-[[(4-chlorophenyl)-diphenyl-methoxy]methyl]-5-(6-hydroxypurin-9-yl)tetrahydrofuran-3 (2R,3S,4R,5R)-2-[[(4-chloropheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TYPH-2-E Thymidine Phosphorylase (cluster #2 Of 2), Eukaryotic Eukaryotes 4500 0.19 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 4500 0.19 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) 4.32 8.91 -23.8 3 9 0 123 544.995 7 ↓
    Hi High (pH 8-9.5) 4.77 6.84 -58.75 2 9 -1 126 543.987 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC006836 DNC006836

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TYPH-1-E Thymidine Phosphorylase (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.19 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 2300 0.19 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.52 12.77 -24.34 2 9 0 112 564.642 9 ↓

    Analogs

    44699093
    44699093
    4293804
    4293804

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[9-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-oxo-1H-purin-2-yl]benzami N-[9-[(2S,3R,4R,5R)-3,4-dihydrox…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.19 -1.67 -24.61 5 11 0 163 387.352 4 ↓
    Mid Mid (pH 6-8) 0.27 -3.5 -73.41 4 11 -1 166 386.344 4 ↓

    Analogs

    25762165
    25762165
    34558765
    34558765
    34558766
    34558766
    34558775
    34558775
    4418548
    4418548

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,5S)-2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]tetrahydrofuran-3-yl [(2S,3S,5S)-2-(hydroxymethyl)-5-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.80 -6.28 -25.77 3 11 0 148 407.427 7 ↓

    Analogs

    34558765
    34558765
    34558766
    34558766
    34558775
    34558775
    4418548
    4418548
    8892169
    8892169

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3S,5R)-2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]tetrahydrofuran-3-yl [(2S,3S,5R)-2-(hydroxymethyl)-5-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.80 -6.5 -25.77 3 11 0 148 407.427 7 ↓

    Analogs

    25762165
    25762165
    34558765
    34558765
    34558766
    34558766
    34558775
    34558775
    4418548
    4418548

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3R,5S)-2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]tetrahydrofuran-3-yl [(2S,3R,5S)-2-(hydroxymethyl)-5-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.80 -6.38 -26.51 3 11 0 148 407.427 7 ↓

    Analogs

    20192528
    20192528

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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    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) 2.57 -2 -20.82 2 7 0 93 357.439 5 ↓

    Analogs

    12655466
    12655466
    13546310
    13546310
    1319989
    1319989

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

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    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) -0.89 0.17 -23.85 2 9 0 112 308.294 2 ↓
    Hi High (pH 8-9.5) -0.43 -1.89 -60.72 1 9 -1 115 307.286 2 ↓

    Analogs

    12501894
    12501894
    12501896
    12501896
    16052089
    16052089
    26268219
    26268219
    26268226
    26268226

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cyclic GMP Cyclic GMP

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    E1BN64-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
    PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
    PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    E1BN64_BOVIN E1BN64 Phosphodiesterase 3B, Bovin 100 0.43 Binding ≤ 1μM
    PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 2400 0.34 Binding ≤ 10μM
    PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 2400 0.34 Binding ≤ 10μM
    E1BN64_BOVIN E1BN64 Phosphodiesterase 3B, Bovin 100 0.43 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.87 -8.07 -59.49 4 12 -1 178 344.2 1 ↓

    Analogs

    39958534
    39958534
    39958535
    39958535
    39958536
    39958536
    39958537
    39958537
    49766701
    49766701

    Draw Identity 99% 90% 80% 70%

    Popular Name: GTP GTP

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    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 -3.1 -374.45 5 19 -4 310 519.149 8 ↓
    Mid Mid (pH 6-8) -4.53 -4.25 -237.21 6 19 -3 308 520.157 8 ↓

    Analogs

    8382313
    8382313
    8382314
    8382314

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3aS,4S,6R,6aS)-6-(6-hydroxypurin-9-yl)-2-thioxo-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]me [(3aS,4S,6R,6aS)-6-(6-hydroxypur…

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    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) 1.15 7.88 -35.19 1 10 0 118 414.399 5 ↓
    Hi High (pH 8-9.5) 1.61 6.79 -62.27 0 10 -1 121 413.391 5 ↓

    Analogs

    8382313
    8382313
    8382314
    8382314

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3aS,4S,6S,6aS)-6-(6-hydroxypurin-9-yl)-2-thioxo-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]me [(3aS,4S,6S,6aS)-6-(6-hydroxypur…

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    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) 1.15 7.78 -25.15 1 10 0 118 414.399 5 ↓
    Hi High (pH 8-9.5) 1.61 5.72 -54.69 0 10 -1 121 413.391 5 ↓

    Analogs

    8382313
    8382313
    8382314
    8382314

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3aS,4R,6R,6aS)-6-(6-hydroxypurin-9-yl)-2-thioxo-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]me [(3aS,4R,6R,6aS)-6-(6-hydroxypur…

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    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) 1.15 8.37 -41.4 1 10 0 118 414.399 5 ↓
    Hi High (pH 8-9.5) 1.61 7.27 -63.18 0 10 -1 121 413.391 5 ↓

    Analogs

    8382313
    8382313
    8382314
    8382314

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3aS,4R,6S,6aS)-6-(6-hydroxypurin-9-yl)-2-thioxo-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]me [(3aS,4R,6S,6aS)-6-(6-hydroxypur…

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    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) 1.15 7.93 -30.95 1 10 0 118 414.399 5 ↓
    Hi High (pH 8-9.5) 1.61 5.87 -64.74 0 10 -1 121 413.391 5 ↓

    Analogs

    8738349
    8738349

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-(6-aminohexylamino)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin 8-(6-aminohexylamino)-9-[(2R,3S,…

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    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) -1.29 -3.77 -65.16 8 11 1 173 383.429 9 ↓

    Analogs

    8738349
    8738349

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-(6-aminohexylamino)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin 8-(6-aminohexylamino)-9-[(2S,3S,…

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    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) -1.29 -3.92 -63.75 8 11 1 173 383.429 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8-[(N'E)-N'-(2-oxoindo 2-amino-9-[(2R,3S,4S,5R)-3,4-dih…

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    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 -4.18 -39.67 9 14 1 215 443.4 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-9-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8-[(N'E)-N'-(2-oxoindo 2-amino-9-[(2S,3S,4S,5R)-3,4-dih…

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    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 -4.41 -39.72 9 14 1 215 443.4 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 9-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]purin-6-ol 9-[(1S,2R)-2-(hydroxymethyl)cycl…

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    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) -0.03 1.88 -25.28 2 6 0 84 234.259 2 ↓

    Parameters Provided:

    ring.id = 4481
filter.purchasability = annotated
page.format = targets
page.num = 1

    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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 4481 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=4481&filter.purchasability=annotated

    Embed Link to Results

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