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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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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) 1.87 5.14 -10.27 3 6 0 93 270.292 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methyl-2-(methylamino)-5-phenyl-1H-pyrrole-3-carbonitrile 4-methyl-2-(methylamino)-5-pheny…

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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 6.73 -7.35 2 3 0 52 211.268 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(3-chlorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile 5-(3-chlorophenyl)-2-methyl-1H-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) 3.08 7.43 -8.3 1 2 0 40 216.671 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-chlorophenyl)-5-methyl-1H-pyrrole-3-carbonitrile 2-(3-chlorophenyl)-5-methyl-1H-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) 3.08 7.29 -9.1 1 2 0 40 216.671 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(2-fluorophenyl)-2,4-dimethyl-1H-pyrrole-3-carbonitrile 5-(2-fluorophenyl)-2,4-dimethyl-…

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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) 2.92 7.47 -8.75 1 2 0 40 214.243 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-oxo-2-(prop-2-ynylamino)ethyl]-3-(5-phenyl-1H-pyrrol-2-yl)propanamide N-[2-oxo-2-(prop-2-ynylamino)eth…

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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) 2.09 5.4 -10.76 3 5 0 74 309.369 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-5-(p-tolyl)-1H-pyrrole-3-carbonitrile 2-amino-5-(p-tolyl)-1H-pyrrole-3…

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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) 2.26 5.91 -8.08 3 3 0 66 197.241 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-5-(4-methoxyphenyl)-1H-pyrrole-3-carbonitrile 2-amino-5-(4-methoxyphenyl)-1H-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) 1.87 4.56 -9.61 3 4 0 75 213.24 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-5-(2-methoxyphenyl)-1H-pyrrole-3-carbonitrile 2-amino-5-(2-methoxyphenyl)-1H-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) 1.82 4.68 -9.67 3 4 0 75 213.24 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-5-(3-methoxyphenyl)-1H-pyrrole-3-carbonitrile 2-amino-5-(3-methoxyphenyl)-1H-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) 1.85 4.52 -9.91 3 4 0 75 213.24 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-5-(4-chlorophenyl)-1H-pyrrole-3-carbonitrile 2-amino-5-(4-chlorophenyl)-1H-py…

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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) 2.49 5.75 -8.46 3 3 0 66 217.659 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-5-(2,5-difluorophenyl)-1H-pyrrole-3-carbonitrile 2-amino-5-(2,5-difluorophenyl)-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) 2.07 5.27 -8.69 3 3 0 66 219.194 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-5-(4-ethoxyphenyl)-1H-pyrrole-3-carbonitrile 2-amino-5-(4-ethoxyphenyl)-1H-py…

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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) 2.25 5.49 -9.42 3 4 0 75 227.267 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-5-(4-isopropoxyphenyl)-1H-pyrrole-3-carbonitrile 2-amino-5-(4-isopropoxyphenyl)-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) 2.61 6.11 -9.27 3 4 0 75 241.294 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-5-(4-bromophenyl)-1H-pyrrole-3-carbonitrile 2-amino-5-(4-bromophenyl)-1H-pyr…

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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) 2.62 5.85 -8.41 3 3 0 66 262.11 1 ↓

    Analogs

    31996216
    31996216

    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) 2.20 6.83 -12.62 3 7 0 114 275.264 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,5-dichlorophenyl)-1-methyl-5-[(E)-2-nitrovinyl]pyrrole 2-(3,5-dichlorophenyl)-1-methyl-…

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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) 4.11 9.77 -14.46 0 4 0 51 297.141 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-methyl-5-(4-propanoylphenyl)pyrrole-2-carbonitrile 1-methyl-5-(4-propanoylphenyl)py…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 115 0.54 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PRGR_HUMAN P06401 Progesterone Receptor, Human 115 0.54 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.99 8.78 -10.3 0 3 0 46 238.29 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[4-[(Z)-C-tert-butyl-N-hydroxy-carbonimidoyl]phenyl]-1-methyl-pyrrole-2-carbonitrile 5-[4-[(Z)-C-tert-butyl-N-hydroxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 165 0.45 Binding ≤ 10μM
    PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.57 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ANDR_HUMAN P10275 Androgen Receptor, Human 165 0.45 Binding ≤ 1μM
    ANDR_HUMAN P10275 Androgen Receptor, Human 165 0.45 Binding ≤ 10μM
    PRGR_HUMAN P06401 Progesterone Receptor, Human 3 0.57 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.88 7.55 -8.45 1 4 0 61 281.359 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[4-[(Z)-N-hydroxy-C-methyl-carbonimidoyl]phenyl]-1-methyl-pyrrole-2-carbonitrile 5-[4-[(Z)-N-hydroxy-C-methyl-car…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 108 0.54 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PRGR_HUMAN P06401 Progesterone Receptor, Human 108 0.54 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.55 5.87 -9.5 1 4 0 61 239.278 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[4-(2,2-dimethylpropanoyl)phenyl]-1-methyl-pyrrole-2-carbonitrile 5-[4-(2,2-dimethylpropanoyl)phen…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANDR-4-E Androgen Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 100 0.49 Binding ≤ 10μM
    PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.60 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ANDR_HUMAN P10275 Androgen Receptor, Human 100 0.49 Binding ≤ 1μM
    ANDR_HUMAN P10275 Androgen Receptor, Human 100 0.49 Binding ≤ 10μM
    PRGR_HUMAN P06401 Progesterone Receptor, Human 3 0.60 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.81 9.54 -9.88 0 3 0 46 266.344 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[4-[(1S)-1-hydroxy-2,2-dimethyl-propyl]phenyl]-1-methyl-pyrrole-2-carbonitrile 5-[4-[(1S)-1-hydroxy-2,2-dimethy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.53 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PRGR_HUMAN P06401 Progesterone Receptor, Human 24 0.53 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) 3.48 7.63 -6.6 1 3 0 49 268.36 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(4-acetylphenyl)-1-methyl-pyrrole-2-carbonitrile 5-(4-acetylphenyl)-1-methyl-pyrr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.50 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PRGR_HUMAN P06401 Progesterone Receptor, Human 800 0.50 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.49 7.99 -10.52 0 3 0 46 224.263 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(dimethoxymethyl)-3-fluoro-2-phenyl-1H-pyrrole 5-(dimethoxymethyl)-3-fluoro-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) 2.77 5.49 -7.81 1 3 0 34 235.258 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(dimethoxymethyl)-3-fluoro-2-(p-tolyl)-1H-pyrrole 5-(dimethoxymethyl)-3-fluoro-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) 3.22 6.19 -7.79 1 3 0 34 249.285 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(dimethoxymethyl)-3-fluoro-2-(3-fluoro-4-methoxy-phenyl)-1H-pyrrole 5-(dimethoxymethyl)-3-fluoro-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) 2.92 4.88 -8.9 1 4 0 43 283.274 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-fluoro-5-(p-tolyl)-1H-pyrrole-2-carbaldehyde 4-fluoro-5-(p-tolyl)-1H-pyrrole-…

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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) 3.10 6.24 -9.1 1 2 0 33 203.216 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-fluoro-5-(4-methoxyphenyl)-1H-pyrrole-2-carbaldehyde 4-fluoro-5-(4-methoxyphenyl)-1H-…

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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) 2.70 4.87 -10 1 3 0 42 219.215 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(ethoxymethyl)-3-fluoro-2-phenyl-1H-pyrrole 5-(ethoxymethyl)-3-fluoro-2-phen…

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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) 3.19 6.66 -7.32 1 2 0 25 219.259 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(ethoxymethyl)-3-fluoro-2-(4-fluorophenyl)-1H-pyrrole 5-(ethoxymethyl)-3-fluoro-2-(4-f…

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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) 3.35 6.73 -6.93 1 2 0 25 237.249 4 ↓

    Analogs

    13518787
    13518787

    Draw Identity 99% 90% 80% 70%

    Popular Name: (Z)-3-[5-(4-bromophenyl)-1-methyl-pyrrol-2-yl]-2-cyano-thioacrylamide (Z)-3-[5-(4-bromophenyl)-1-methy…

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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) 2.83 -0.09 -9.62 2 3 0 54 346.253 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[5-(3-chlorophenyl)-1-methyl-pyrrol-2-yl]methylene]malononitrile 2-[[5-(3-chlorophenyl)-1-methyl-…

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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) 3.54 4.25 -10.44 0 3 0 52 267.719 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[1-methyl-5-(p-tolyl)pyrrol-2-yl]methylene]malononitrile 2-[[1-methyl-5-(p-tolyl)pyrrol-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) 3.33 4.72 -11.08 0 3 0 52 247.301 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[1-methyl-5-(3-nitrophenyl)pyrrol-2-yl]methylene]malononitrile 2-[[1-methyl-5-(3-nitrophenyl)py…

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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) 2.82 4.92 -18.22 0 6 0 98 278.271 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-nitro-1-methyl-5-phenyl-1H-pyrrole 2-nitro-1-methyl-5-phenyl-1H-pyr…

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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) 2.68 2.43 -6.86 0 4 0 50 202.213 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-Acetyl-5-(4-fluorophenyl)-2-methyl-1H-pyrrol-1-yl]acetic acid [3-Acetyl-5-(4-fluorophenyl)-2-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) 2.05 8.41 -49.98 0 4 -1 62 274.271 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)acetic acid (3-acetyl-2-methyl-5-phenyl-1H-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) 1.89 8.38 -52.38 0 4 -1 62 256.281 4 ↓

    Analogs

    715459
    715459

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[3-Acetyl-5-(4-methoxyphenyl)-2-methyl-1H-pyrrol-1-yl]propanoic acid 3-[3-Acetyl-5-(4-methoxyphenyl)-…

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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) 2.22 8.13 -48.34 0 5 -1 71 300.334 6 ↓

    Analogs

    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) 2.95 9.33 -8.39 0 3 0 31 243.306 4 ↓

    Analogs

    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) 2.36 6.48 -56.26 0 5 -1 64 288.323 6 ↓

    Analogs

    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) 2.94 9.16 -7.14 0 4 0 40 287.359 7 ↓

    Analogs

    39298248
    39298248

    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) 3.05 8.1 -7.9 1 3 0 42 247.269 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-pyrrole-2-carboxylic 5-[2-fluoro-5-(trifluoromethyl)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) 3.39 8.78 -49.14 0 3 -1 45 286.204 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrole-2-carboxylic 1-ethyl-5-[2-fluoro-5-(trifluoro…

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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) 3.77 9.6 -49.67 0 3 -1 45 300.231 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-ethyl-5-(4-fluorophenyl)-N-[2-(isopropylamino)-2-oxo-ethyl]-1-methyl-pyrrole-2-carboxamide N-ethyl-5-(4-fluorophenyl)-N-[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) 3.09 8.5 -15.37 1 5 0 54 345.418 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(2-bromophenyl)-N,N,1-trimethyl-pyrrole-2-carboxamide 5-(2-bromophenyl)-N,N,1-trimethy…

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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) 3.03 7.62 -9.24 0 3 0 25 307.191 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(2-bromophenyl)-1-methyl-pyrrole-2-carboxamide 5-(2-bromophenyl)-1-methyl-pyrro…

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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) 2.41 4.65 -11.06 2 3 0 48 279.137 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-methyl-4-nitro-phenyl)-1H-pyrrole 2-(2-methyl-4-nitro-phenyl)-1H-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) 2.86 7.03 -6.77 1 4 0 62 202.213 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,4-dichloro-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol 2,4-dichloro-6-(3,4,5-tribromo-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) 5.92 6.62 -30.94 1 2 -1 39 463.758 1 ↓
    Hi High (pH 8-9.5) 5.92 6.17 -93.11 0 2 -2 37 462.75 1 ↓
    Mid Mid (pH 6-8) 5.92 5.98 -3.18 2 2 0 36 464.766 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-fluorophenyl)-5-methyl-1H-pyrrole 2-(4-fluorophenyl)-5-methyl-1H-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) 2.91 6.57 -4.48 1 1 0 16 175.206 1 ↓

    Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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    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 = 14452 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=14452&filter.purchasability=annotated

    Embed Link to Results

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