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

    38600035
    38600035
    38600038
    38600038
    44699131
    44699131
    44699132
    44699132
    44699133
    44699133

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[(3aS,4R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2- (2R)-2-[(3aS,4R,6S,6aR)-6-benzyl…

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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) 0.53 1.29 -39.64 4 6 1 85 310.37 5 ↓
    Hi High (pH 8-9.5) 0.53 0.84 -6.74 3 6 0 83 309.362 5 ↓

    Analogs

    38600035
    38600035
    38600038
    38600038
    44699131
    44699131
    44699132
    44699132
    44699133
    44699133

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[(3aR,4R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2- (2R)-2-[(3aR,4R,6S,6aR)-6-benzyl…

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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) 0.53 1.45 -44.35 4 6 1 85 310.37 5 ↓
    Hi High (pH 8-9.5) 0.53 1.14 -5.72 3 6 0 83 309.362 5 ↓

    Analogs

    38600035
    38600035
    38600038
    38600038
    44699131
    44699131
    44699132
    44699132
    44699133
    44699133

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzyl 5-amino-5-deoxy-2,3-O-isopropylidene-a-D-mannofuranoside Benzyl 5-amino-5-deoxy-2,3-O-iso…

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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) 0.53 1.03 -44.81 4 6 1 85 310.37 5 ↓
    Hi High (pH 8-9.5) 0.53 0.73 -6.73 3 6 0 83 309.362 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro [(2R,3aR,4R,6R,6aR)-6-(hydroxyme…

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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 236 0.39 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 236 0.39 Binding ≤ 1μM
    TYPH_HUMAN P19971 Thymidine Phosphorylase, Human 236 0.39 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) -2.54 -3.64 -46.01 3 11 -1 163 363.239 4 ↓
    Mid Mid (pH 6-8) -2.54 -2.53 -132.29 2 11 -2 166 362.231 4 ↓

    Analogs

    12655466
    12655466
    13546310
    13546310
    1319989
    1319989

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-nitrophenyl) (4-nitrophenyl)

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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) 3.42 10.32 -13.84 1 13 0 155 582.311 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[[(3aS,4S,6S,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]- 1-[[(3aS,4S,6S,6aS)-4-dodecoxy-2…

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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) 8.00 12.22 -9.29 2 7 0 78 511.103 15 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[[(3aS,4S,6S,6aS)-4-decoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3- 1-[[(3aS,4S,6S,6aS)-4-decoxy-2,2…

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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) 6.99 10.65 -9.35 2 7 0 78 483.049 13 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[[(3aS,4S,6S,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3 1-[[(3aS,4S,6S,6aS)-4-heptoxy-2,…

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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) 5.47 8.31 -9.41 2 7 0 78 440.968 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-[[(3aS,4S,6S,6aS)-4-decoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylc 2-[4-[[(3aS,4S,6S,6aS)-4-decoxy-…

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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) 5.73 11.49 -54.09 2 9 -1 118 505.632 15 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-[[(3aS,4S,6S,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[4-[[(3aS,4S,6S,6aS)-4-heptoxy…

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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) 4.22 9.14 -54.11 2 9 -1 118 463.551 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[[(3aS,4S,6S,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]- 1-[[(3aS,4S,6S,6aS)-4-dodecoxy-2…

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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) 7.37 10.98 -10.47 2 8 0 87 506.684 16 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-6-(2,6-diiodopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]di (3aS,4S,6R,6aR)-6-(2,6-diiodopur…

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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) 2.39 5.67 -10.2 1 9 0 100 585.14 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-6-(2,6-diiodopurin-9-yl)-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (3aS,4S,6R,6aR)-6-(2,6-diiodopur…

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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) 2.02 4.72 -11 1 9 0 100 571.113 2 ↓

    Analogs

    9206149
    9206149
    9206150
    9206150
    16247960
    16247960
    16247961
    16247961
    16247963
    16247963

    Draw Identity 99% 90% 80% 70%

    Popular Name: methanesulfonic-acid-[(3aR,4S,6R,6aR)-6-(3,5-diketo-1,2,4-triazin-2-yl)-2,2-dimethyl-3a,4,6,6a-tetra methanesulfonic-acid-[(3aR,4S,6R…

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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) -1.38 -9.09 -23.03 1 11 0 138 363.348 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,3aR,4R,6S,6aR)-6-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4- [(2R,3aR,4R,6S,6aR)-6-(6-benzami…

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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 9.54 -247.47 1 16 -3 222 630.423 10 ↓
    Mid Mid (pH 6-8) 0.80 8.38 -128.26 2 16 -2 219 631.431 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3aR,4R,6S,6aR)-6-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4- [(2S,3aR,4R,6S,6aR)-6-(6-benzami…

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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 9.45 -246.32 1 16 -3 222 630.423 10 ↓
    Mid Mid (pH 6-8) 0.80 8.3 -127.34 2 16 -2 219 631.431 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,3aR,4R,6R,6aR)-6-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4- [(2R,3aR,4R,6R,6aR)-6-(6-benzami…

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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 10.24 -247.79 1 16 -3 222 630.423 10 ↓
    Mid Mid (pH 6-8) 0.80 9.09 -128.56 2 16 -2 219 631.431 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2S,3aR,4R,6R,6aR)-6-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4- [(2S,3aR,4R,6R,6aR)-6-(6-benzami…

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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 10.17 -245.43 1 16 -3 222 630.423 10 ↓
    Mid Mid (pH 6-8) 0.80 9.01 -126.8 2 16 -2 219 631.431 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4R,6R,6aS)-6-(azidomethyl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (3aS,4R,6R,6aS)-6-(azidomethyl)-…

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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) 1.24 -2.24 -6.95 1 7 0 98 229.236 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aS)-6-(azidomethyl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol (3aS,4S,6R,6aS)-6-(azidomethyl)-…

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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) 1.24 -2.54 -5.11 1 7 0 98 229.236 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: O-[(1S,4S)-4-[[(3aS,4R,6S,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1, O-[(1S,4S)-4-[[(3aS,4R,6S,6aR)-6…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 3000 0.27 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50420 Z50420 Trypanosoma Brucei Brucei 3000 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) 1.23 4.72 -14.26 4 10 0 133 420.495 5 ↓

    Analogs

    34567250
    34567250

    Draw Identity 99% 90% 80% 70%

    Popular Name: O-[(1S,4S)-4-[[(3aR,4R,6S,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1, O-[(1S,4S)-4-[[(3aR,4R,6S,6aR)-6…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 3000 0.27 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50420 Z50420 Trypanosoma Brucei Brucei 3000 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) 1.23 4.59 -10.28 4 10 0 133 420.495 5 ↓

    Analogs

    34567250
    34567250

    Draw Identity 99% 90% 80% 70%

    Popular Name: O-[(1S,4S)-4-[[(3aS,4S,6S,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1, O-[(1S,4S)-4-[[(3aS,4S,6S,6aR)-6…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 3000 0.27 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50420 Z50420 Trypanosoma Brucei Brucei 3000 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) 1.23 4.92 -12.13 4 10 0 133 420.495 5 ↓

    Analogs

    34567250
    34567250

    Draw Identity 99% 90% 80% 70%

    Popular Name: O-[(1S,4S)-4-[[(3aR,4S,6S,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1, O-[(1S,4S)-4-[[(3aR,4S,6S,6aR)-6…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 3000 0.27 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50420 Z50420 Trypanosoma Brucei Brucei 3000 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) 1.23 4.63 -10.88 4 10 0 133 420.495 5 ↓

    Analogs

    6050298
    6050298
    6050299
    6050299
    6050302
    6050302

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R)-1-[(3aS,4R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]eth (1R)-1-[(3aS,4R,6S,6aR)-6-benzyl…

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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) 1.02 1.16 -8.96 2 6 0 77 310.346 5 ↓

    Analogs

    6050298
    6050298
    6050299
    6050299
    6050302
    6050302

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R)-1-[(3aS,4S,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]eth (1R)-1-[(3aS,4S,6S,6aR)-6-benzyl…

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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) 1.02 1.17 -9.63 2 6 0 77 310.346 5 ↓

    Analogs

    6050298
    6050298
    6050299
    6050299
    6050302
    6050302

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R)-1-[(3aR,4R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]eth (1R)-1-[(3aR,4R,6S,6aR)-6-benzyl…

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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) 1.02 1.07 -7.44 2 6 0 77 310.346 5 ↓

    Analogs

    6050298
    6050298
    6050299
    6050299
    6050302
    6050302

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R)-1-[(3aR,4S,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]eth (1R)-1-[(3aR,4S,6S,6aR)-6-benzyl…

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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) 1.02 2.75 -9.54 2 6 0 77 310.346 5 ↓

    Analogs

    22054270
    22054270

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3aR,4R,6R,6aS)-6-(6-amino-2-chloro-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]di [(3aR,4R,6R,6aS)-6-(6-amino-2-ch…

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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) 1.08 0.18 -10.43 3 9 0 118 341.755 2 ↓

    Analogs

    6202172
    6202172

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3aR,4R,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl [(3aR,4R,6R,6aS)-6-(6-chloropuri…

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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) 0.47 2.02 -10.23 1 8 0 92 326.74 2 ↓

    Analogs

    38600038
    38600038
    44167586
    44167586
    44699131
    44699131
    44699132
    44699132
    44699133
    44699133

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[(3aS,4S,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2- (2R)-2-[(3aS,4S,6S,6aR)-6-benzyl…

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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) 0.53 1.16 -39.23 4 6 1 85 310.37 5 ↓
    Hi High (pH 8-9.5) 0.53 0.88 -7.41 3 6 0 83 309.362 5 ↓

    Analogs

    44167586
    44167586
    44699131
    44699131
    44699132
    44699132
    44699133
    44699133
    22050199
    22050199

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[(3aR,4S,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2- (2R)-2-[(3aR,4S,6S,6aR)-6-benzyl…

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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) 0.53 1.6 -44.95 4 6 1 85 310.37 5 ↓
    Hi High (pH 8-9.5) 0.53 2.16 -7.3 3 6 0 83 309.362 5 ↓

    Analogs

    38600438
    38600438
    44167581
    44167581
    44699166
    44699166
    44699167
    44699167
    44699168
    44699168

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzyl2,3-O-Isopropylidene-¦Á-D-mannopentenofuranoside-6-aldehyde Benzyl2,3-O-Isopropylidene-¦Á-D-…

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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) 2.12 6.14 -8.11 0 5 0 54 278.304 4 ↓

    Analogs

    44167581
    44167581
    44699166
    44699166
    44699167
    44699167
    44699168
    44699168
    38600435
    38600435

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzyl2,3-O-Isopropylidene-¦Á-D-mannopentenofuranoside-6-aldehyde Benzyl2,3-O-Isopropylidene-¦Á-D-…

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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) 2.12 6.34 -10.75 0 5 0 54 278.304 4 ↓

    Analogs

    22054638
    22054638
    22054642
    22054642

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Chloro-2',3'-O-isopropylideneadenosine-5'-N-ethylcarboxamide 2-Chloro-2',3'-O-isopropylidenea…

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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) 1.19 2.44 -11.06 3 10 0 126 382.808 3 ↓

    Analogs

    26942218
    26942218
    26942237
    26942237

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-N-cyclopropyl-6-[6-(7,11-dioxa-3-azaspiro[5.5]undecan-3-yl)purin-9-yl]-2,2-dimethyl- (3aS,4S,6R,6aR)-N-cyclopropyl-6-…

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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) 1.35 8.94 -13.29 1 12 0 122 500.556 4 ↓

    Analogs

    26942218
    26942218
    26942237
    26942237

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-N-cyclopropyl-6-[6-[(3S)-3-(hydroxymethyl)-1-piperidyl]purin-9-yl]-2,2-dimethyl-3a,4 (3aS,4S,6R,6aR)-N-cyclopropyl-6-…

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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) 0.94 6.76 -13.96 2 11 0 124 458.519 5 ↓

    Analogs

    26942218
    26942218
    26942237
    26942237

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-N-cyclopropyl-6-[6-[(3R)-3-(hydroxymethyl)-1-piperidyl]purin-9-yl]-2,2-dimethyl-3a,4 (3aS,4S,6R,6aR)-N-cyclopropyl-6-…

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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) 0.94 6.8 -13.79 2 11 0 124 458.519 5 ↓

    Analogs

    48998048
    48998048
    48998049
    48998049
    48998280
    48998280
    48998301
    48998301
    48998302
    48998302

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-N-cyclopropyl-6-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-2,2-dimethyl-3 (3aS,4S,6R,6aR)-N-cyclopropyl-6-…

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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) 0.56 6.12 -14.52 2 11 0 124 444.492 5 ↓

    Analogs

    48998301
    48998301
    48998302
    48998302
    26942218
    26942218
    26942237
    26942237

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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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 11.06 -12.77 1 12 0 130 500.556 7 ↓

    Analogs

    48998301
    48998301
    48998302
    48998302
    26942218
    26942218
    26942237
    26942237

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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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 11.06 -14.05 1 12 0 130 500.556 7 ↓

    Analogs

    26942218
    26942218
    26942237
    26942237

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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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 11.1 -14.16 1 12 0 130 500.556 7 ↓

    Analogs

    26942218
    26942218
    26942237
    26942237

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[(5S)-3,3,5-trimethylazepan-1-yl]purin-9-yl]-3a,4,6, (3aR,4R,6S,6aS)-N-cyclopropyl-2,…

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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) 3.11 11.85 -10.43 1 10 0 104 484.601 4 ↓

    Analogs

    26942218
    26942218
    26942237
    26942237

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[(5R)-3,3,5-trimethylazepan-1-yl]purin-9-yl]-3a,4,6, (3aR,4R,6S,6aS)-N-cyclopropyl-2,…

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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) 3.11 11.85 -10.72 1 10 0 104 484.601 4 ↓

    Analogs

    48998048
    48998048
    48998049
    48998049
    48998280
    48998280
    48998301
    48998301
    48998302
    48998302

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-N-cyclopropyl-6-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]purin-9-yl]-2,2-dimethyl-3 (3aS,4S,6R,6aR)-N-cyclopropyl-6-…

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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) 1.18 8.53 -13.84 1 11 0 113 458.519 6 ↓

    Analogs

    48998301
    48998301
    48998302
    48998302
    26942237
    26942237
    26942218
    26942218

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-N-cyclopropyl-6-[6-(4-hydroxy-1-piperidyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahy (3aS,4S,6R,6aR)-N-cyclopropyl-6-…

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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) -0.17 6.16 -13.83 2 11 0 124 444.492 4 ↓

    Analogs

    48998048
    48998048
    48998049
    48998049
    26942237
    26942237
    26942218
    26942218

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-6-[6-(azocan-1-yl)purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3, (3aS,4S,6R,6aR)-6-[6-(azocan-1-y…

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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) 2.72 10.88 -11.97 1 10 0 104 456.547 4 ↓

    Analogs

    22055699
    22055699

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-N-cyclopropyl-6-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-2,2-dimethyl-3a,4,6, (3aS,4S,6R,6aR)-N-cyclopropyl-6-…

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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) 2.19 11.6 -13.21 1 10 0 104 476.537 4 ↓

    Analogs

    22055699
    22055699
    27727666
    27727666

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3aS,4S,6R,6aR)-6-[6-[benzyl(methyl)amino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydr (3aS,4S,6R,6aR)-6-[6-[benzyl(met…

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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) 2.20 11.5 -13.12 1 10 0 104 464.526 6 ↓

    Parameters Provided:

    ring.id = 20426
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 = 20426 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=20426&filter.purchasability=annotated

    Embed Link to Results

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