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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: 2-benzyl-6-methoxy-isoquinolin-1-one 2-benzyl-6-methoxy-isoquinolin-1…

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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) 3.09 8.82 -11.71 0 3 0 31 265.312 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(1-oxo-2-isoquinolyl)-2-phenyl-acetic (2S)-2-(1-oxo-2-isoquinolyl)-2-p…

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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) 2.29 9.56 -54.49 0 4 -1 62 278.287 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(1-oxo-2-isoquinolyl)-2-phenyl-acetic (2R)-2-(1-oxo-2-isoquinolyl)-2-p…

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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) 2.29 10.03 -56.46 0 4 -1 62 278.287 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-benzyl-3-hydroxy-4-isopropylsulfonyl-isoquinolin-1-one 2-benzyl-3-hydroxy-4-isopropylsu…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 340 0.36 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 290 0.37 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 340 0.36 Binding ≤ 1μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 290 0.37 Binding ≤ 1μM
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 340 0.36 Binding ≤ 10μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 290 0.37 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) 3.26 7.59 -46.32 0 5 -1 79 356.423 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(3,4-difluorophenyl)methyl]-3-hydroxy-4-isopropylsulfonyl-isoquinolin-1-one 2-[(3,4-difluorophenyl)methyl]-3…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 570 0.32 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 200 0.35 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 570 0.32 Binding ≤ 1μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 200 0.35 Binding ≤ 1μM
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 570 0.32 Binding ≤ 10μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 200 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) 3.51 7.65 -42.08 0 5 -1 79 392.403 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-chloro-2-[(3,4-difluorophenyl)methyl]-3-hydroxy-4-isopropylsulfonyl-isoquinolin-1-one 6-chloro-2-[(3,4-difluorophenyl)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 1360 0.29 Binding ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 100 0.35 Binding ≤ 1μM
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1360 0.29 Binding ≤ 10μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 100 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) 4.17 8.18 -38.78 0 5 -1 79 426.848 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(4-fluorophenyl)methyl]-3-hydroxy-4-isopropylsulfonyl-isoquinolin-1-one 2-[(4-fluorophenyl)methyl]-3-hyd…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 250 0.36 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 90 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 250 0.36 Binding ≤ 1μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 90 0.38 Binding ≤ 1μM
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 250 0.36 Binding ≤ 10μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 90 0.38 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) 3.42 7.66 -42.01 0 5 -1 79 374.413 4 ↓

    Analogs

    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) 2.88 9.92 -46.14 0 4 -1 62 278.287 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(4-fluorophenyl)methyl]-1-oxo-isoquinoline-4-carboxylic 2-[(4-fluorophenyl)methyl]-1-oxo…

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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) 3.04 9.99 -44.98 0 4 -1 62 296.277 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(2-fluorophenyl)methyl]-1-oxo-isoquinoline-4-carboxylic 2-[(2-fluorophenyl)methyl]-1-oxo…

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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) 2.99 9.82 -49.56 0 4 -1 62 296.277 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(3-fluorophenyl)methyl]-1-oxo-isoquinoline-4-carboxylic 2-[(3-fluorophenyl)methyl]-1-oxo…

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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) 3.02 9.99 -45.88 0 4 -1 62 296.277 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(m-tolylmethyl)-1-oxo-isoquinoline-4-carboxylic 2-(m-tolylmethyl)-1-oxo-isoquino…

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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) 3.30 10.6 -46.54 0 4 -1 62 292.314 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1S)-1-(4-fluorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1S)-1-(4-fluoropheny…

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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) 3.51 9.14 -9.94 2 3 0 48 282.318 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1R)-1-(4-fluorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1R)-1-(4-fluoropheny…

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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) 3.51 8.86 -11.62 2 3 0 48 282.318 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1S)-1-(2-chlorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1S)-1-(2-chloropheny…

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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) 3.98 9.08 -8.41 2 3 0 48 298.773 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1R)-1-(2-chlorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1R)-1-(2-chloropheny…

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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) 3.98 9.5 -7.71 2 3 0 48 298.773 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1S)-1-(3-chlorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1S)-1-(3-chloropheny…

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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) 4.00 9.58 -7.95 2 3 0 48 298.773 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1R)-1-(3-chlorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1R)-1-(3-chloropheny…

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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) 4.00 9.3 -9.09 2 3 0 48 298.773 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1S)-1-(4-chlorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1S)-1-(4-chloropheny…

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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) 4.03 9.59 -9.36 2 3 0 48 298.773 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1R)-1-(4-chlorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1R)-1-(4-chloropheny…

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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) 4.03 9.31 -10.96 2 3 0 48 298.773 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1S)-1-(4-bromophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1S)-1-(4-bromophenyl…

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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) 4.16 9.7 -9.24 2 3 0 48 343.224 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1R)-1-(4-bromophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1R)-1-(4-bromophenyl…

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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) 4.16 9.42 -10.87 2 3 0 48 343.224 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1R)-1-(o-tolyl)ethyl]isoquinolin-1-one 3-amino-2-[(1R)-1-(o-tolyl)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) 3.75 9.27 -11.12 2 3 0 48 278.355 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1S)-1-(o-tolyl)ethyl]isoquinolin-1-one 3-amino-2-[(1S)-1-(o-tolyl)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) 3.75 9.17 -11.07 2 3 0 48 278.355 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1S)-1-(2-fluorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1S)-1-(2-fluoropheny…

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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) 3.46 8.76 -8.64 2 3 0 48 282.318 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1R)-1-(2-fluorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1R)-1-(2-fluoropheny…

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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) 3.46 9.12 -8.06 2 3 0 48 282.318 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1S)-1-(3-fluorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1S)-1-(3-fluoropheny…

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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) 3.49 9.14 -8.21 2 3 0 48 282.318 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1R)-1-(3-fluorophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1R)-1-(3-fluoropheny…

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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) 3.49 8.86 -9.38 2 3 0 48 282.318 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1R)-1-(p-tolyl)ethyl]isoquinolin-1-one 3-amino-2-[(1R)-1-(p-tolyl)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) 3.80 9.43 -10.92 2 3 0 48 278.355 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1S)-1-(p-tolyl)ethyl]isoquinolin-1-one 3-amino-2-[(1S)-1-(p-tolyl)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) 3.80 9.43 -10.6 2 3 0 48 278.355 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1S)-1-(3-bromophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1S)-1-(3-bromophenyl…

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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) 4.13 9.69 -7.81 2 3 0 48 343.224 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(1R)-1-(3-bromophenyl)ethyl]isoquinolin-1-one 3-amino-2-[(1R)-1-(3-bromophenyl…

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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) 4.13 9.41 -9.03 2 3 0 48 343.224 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-[(3,4-difluorophenyl)methyl]isoquinolin-1-one 3-amino-2-[(3,4-difluorophenyl)m…

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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) 3.24 8.53 -14.73 2 3 0 48 286.281 2 ↓

    Parameters Provided:

    ring.id = 26672
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 = 26672 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=26672&filter.purchasability=annotated

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  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245