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

    Analogs

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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) 5.79 13.94 -59.04 3 5 1 78 518.077 9

    Analogs

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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) 0.13 4.89 -11.19 1 6 0 84 219.628 4

    Analogs

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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) 0.13 4.3 -12.26 1 6 0 84 219.628 4

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 0.97 0.57 Binding ≤ 1μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 0.97 0.57 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) 3.53 10 -42.36 2 2 1 29 311.836 0

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 5.8 0.48 Binding ≤ 1μM
    PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 5.8 0.48 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) 2.42 7.89 -53.46 2 5 1 51 321.404 3
    Lo Low (pH 4.5-6) 2.42 8.32 -91.18 3 5 2 53 322.412 3

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
    HDAC2-2-E Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
    HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
    HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 1050 0.27 Binding ≤ 10μM
    HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 600 0.28 Binding ≤ 10μM
    HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
    HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.30 Binding ≤ 10μM
    HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 39 0.33 Binding ≤ 10μM
    HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 390 0.29 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 2 0.39 Binding ≤ 1μM
    HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 3 0.38 Binding ≤ 1μM
    HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 3 0.38 Binding ≤ 1μM
    HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 600 0.28 Binding ≤ 1μM
    HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 4.2 0.38 Binding ≤ 1μM
    HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 240 0.30 Binding ≤ 1μM
    HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 39 0.33 Binding ≤ 1μM
    HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 390 0.29 Binding ≤ 1μM
    HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 2 0.39 Binding ≤ 10μM
    HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 3 0.38 Binding ≤ 10μM
    HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 3 0.38 Binding ≤ 10μM
    HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 1050 0.27 Binding ≤ 10μM
    HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 600 0.28 Binding ≤ 10μM
    HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 4.2 0.38 Binding ≤ 10μM
    HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 240 0.30 Binding ≤ 10μM
    HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 39 0.33 Binding ≤ 10μM
    HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 390 0.29 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) 3.83 -0.73 -49.96 4 7 1 92 422.505 9
    Hi High (pH 8-9.5) 3.46 -0.17 -87.78 3 7 0 98 421.497 9
    Hi High (pH 8-9.5) 3.83 -0.17 -87.78 3 7 0 94 421.497 9

    Analogs

    3833880
    3833880
    8830650
    8830650
    8830651
    8830651
    11616637
    11616637
    35107904
    35107904

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
    HMDH-2-E HMG-CoA Reductase (cluster #2 Of 2), Eukaryotic Eukaryotes 9030 0.21 Binding ≤ 10μM
    Z102178-1-O Liver Microsomes (cluster #1 Of 2), Other Other 4 0.36 Functional ≤ 10μM
    Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 4), Other Other 720 0.26 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    HMDH_HUMAN P04035 HMG-CoA Reductase, Human 0.9 0.38 Binding ≤ 1μM
    HMDH_RAT P51639 HMG-CoA Reductase, Rat 2.1 0.37 Binding ≤ 1μM
    HMDH_RAT P51639 HMG-CoA Reductase, Rat 2.1 0.37 Binding ≤ 10μM
    HMDH_HUMAN P04035 HMG-CoA Reductase, Human 0.9 0.38 Binding ≤ 10μM
    Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 210 0.28 Functional ≤ 10μM
    Z102178 Z102178 Liver Microsomes 3.6 0.36 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) 2.11 8.5 -58.63 2 9 -1 144 480.538 10

    Analogs

    35107904
    35107904
    39293193
    39293193
    1535101
    1535101

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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 -4.38 -62.73 2 9 -1 144 480.538 10

    Analogs

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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) 2.69 7.67 -48.85 2 9 1 110 498.647 10
    Hi High (pH 8-9.5) 2.69 6.65 -22.44 1 9 0 109 497.639 10

    Analogs

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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) 2.51 7.61 -53.6 3 5 1 66 333.415 3
    Hi High (pH 8-9.5) 2.65 6.88 -92.85 7 7 2 113 438.963 4
    Hi High (pH 8-9.5) 2.51 6.24 -14.79 2 5 0 61 332.407 3

    Analogs

    43190979
    43190979

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT5B-1-E Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.49 Binding ≤ 10μM
    ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
    ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
    ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
    ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
    ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
    ADCY1-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.48 Binding ≤ 10μM
    ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 60 0.48 Binding ≤ 10μM
    ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.48 Binding ≤ 10μM
    ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
    ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.49 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 89 0.47 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 206 0.45 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.45 Binding ≤ 10μM
    HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5000 0.35 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.37 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8500 0.34 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
    HRH2-1-E Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.41 Functional ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Functional ≤ 10μM
    DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 196 0.45 Binding ≤ 10μM
    Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 300 0.43 Binding ≤ 10μM
    Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 5400 0.35 Functional ≤ 10μM
    Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 61 0.48 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ADCY2_HUMAN Q08462 Adenylate Cyclase Type II, Human 53 0.49 Binding ≤ 1μM
    ADCY8_HUMAN P40145 Adenylate Cyclase Type VIII, Human 53 0.49 Binding ≤ 1μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.1 0.67 Binding ≤ 1μM
    ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
    ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
    ADRB2_RAT P10608 Beta-2 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
    ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 1μM
    ADCY1_HUMAN Q08828 Brain Adenylate Cyclase 1, Human 53 0.49 Binding ≤ 1μM
    DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 89 0.47 Binding ≤ 1μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 196 0.45 Binding ≤ 1μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 206 0.45 Binding ≤ 1μM
    DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 170 0.45 Binding ≤ 1μM
    HRH1_RAT P31390 Histamine H1 Receptor, Rat 0.1 0.67 Binding ≤ 1μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.12 0.60 Binding ≤ 1μM
    Z104303 Z104303 Muscarinic Acetylcholine Receptor 300 0.43 Binding ≤ 1μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT5A_RAT P35364 Serotonin 5a (5-HT5a) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT5B_RAT P35365 Serotonin 5b (5-HT5b) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT6R_RAT P31388 Serotonin 6 (5-HT6) Receptor, Rat 44 0.49 Binding ≤ 1μM
    5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 44 0.49 Binding ≤ 1μM
    ADCY2_HUMAN Q08462 Adenylate Cyclase Type II, Human 53 0.49 Binding ≤ 10μM
    ADCY8_HUMAN P40145 Adenylate Cyclase Type VIII, Human 53 0.49 Binding ≤ 10μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.1 0.67 Binding ≤ 10μM
    ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
    ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
    ADRB2_RAT P10608 Beta-2 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
    ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 41 0.49 Binding ≤ 10μM
    ADCY1_HUMAN Q08828 Brain Adenylate Cyclase 1, Human 53 0.49 Binding ≤ 10μM
    DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 89 0.47 Binding ≤ 10μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 196 0.45 Binding ≤ 10μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 206 0.45 Binding ≤ 10μM
    DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 170 0.45 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 10000 0.33 Binding ≤ 10μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.12 0.60 Binding ≤ 10μM
    HRH1_RAT P31390 Histamine H1 Receptor, Rat 0.1 0.67 Binding ≤ 10μM
    Z104303 Z104303 Muscarinic Acetylcholine Receptor 300 0.43 Binding ≤ 10μM
    ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 3000 0.37 Binding ≤ 10μM
    ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 3000 0.37 Binding ≤ 10μM
    ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 3000 0.37 Binding ≤ 10μM
    ACM5_RAT P08911 Muscarinic Acetylcholine Receptor M5, Rat 3000 0.37 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 2500 0.37 Binding ≤ 10μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT5A_RAT P35364 Serotonin 5a (5-HT5a) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT5B_RAT P35365 Serotonin 5b (5-HT5b) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT6R_RAT P31388 Serotonin 6 (5-HT6) Receptor, Rat 44 0.49 Binding ≤ 10μM
    5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 44 0.49 Binding ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 8500 0.34 Binding ≤ 10μM
    SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 10000 0.33 Binding ≤ 10μM
    SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 10000 0.33 Binding ≤ 10μM
    SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 10000 0.33 Binding ≤ 10μM
    SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 10000 0.33 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 10000 0.33 Functional ≤ 10μM
    HRH2_HUMAN P25021 Histamine H2 Receptor, Human 660 0.41 Functional ≤ 10μM
    Z50594 Z50594 Mus Musculus 2900 0.37 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 2000 0.38 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.19 12.75 -36.66 1 1 1 4 278.419 3

    Analogs

    3794622
    3794622

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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) -0.49 8.73 -70.79 1 6 -1 86 359.377 2
    Mid Mid (pH 6-8) -2.50 6.08 -32.34 2 6 0 89 360.385 1

    Analogs

    603195
    603195

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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) -0.49 8.73 -70.73 1 6 -1 86 359.377 2
    Mid Mid (pH 6-8) -2.50 6.06 -33.01 2 6 0 89 360.385 1

    Analogs

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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) 1.99 5.42 -40.52 3 3 1 40 231.319 1

    Analogs

    32108748
    32108748
    39298020
    39298020
    39298021
    39298021

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2100 0.42 Binding ≤ 10μM
    OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4383 0.39 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4186 0.40 Binding ≤ 10μM
    Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
    Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
    SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 3100 0.41 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 77 0.52 Binding ≤ 10μM
    CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.42 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1585 0.43 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 4 0.62 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 0.7 0.67 Binding ≤ 1μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 2.03 0.64 Binding ≤ 1μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 43 0.54 Binding ≤ 1μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 180 0.50 Binding ≤ 1μM
    Q63380_RAT Q63380 Transporter, Rat 4 0.62 Binding ≤ 1μM
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1080 0.44 Binding ≤ 10μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 1400 0.43 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 2100 0.42 Binding ≤ 10μM
    OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 4383 0.39 Binding ≤ 10μM
    OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 4383 0.39 Binding ≤ 10μM
    OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 4186 0.40 Binding ≤ 10μM
    OPRM_HUMAN P35372 Mu Opioid Receptor, Human 4186 0.40 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 0.7 0.67 Binding ≤ 10μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 2.03 0.64 Binding ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 1500 0.43 Binding ≤ 10μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 180 0.50 Binding ≤ 10μM
    Q63380_RAT Q63380 Transporter, Rat 4 0.62 Binding ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 1584.89319 0.43 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 25.1 0.56 Functional ≤ 10μM
    CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 2000 0.42 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.03 8.89 -40.02 2 2 1 26 256.369 6

    Analogs

    6130066
    6130066
    7997897
    7997897

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 880 0.39 Binding ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 310 0.41 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 310 0.41 Binding ≤ 1μM
    SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 880 0.39 Binding ≤ 1μM
    EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 1500 0.37 Binding ≤ 10μM
    ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 310 0.41 Binding ≤ 10μM
    SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 880 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) 5.25 13.58 -41.74 1 1 1 4 288.414 5

    Analogs

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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 0.33 -14.7 2 4 0 59 113.12 0

    Analogs

    5192442
    5192442
    5192451
    5192451
    1532548
    1532548

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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) 0.76 3.51 -56.36 2 5 -1 81 243.308 5
    Lo Low (pH 4.5-6) 0.76 1.53 -16.74 3 5 0 78 244.316 5

    Analogs

    12466871
    12466871
    12466998
    12466998
    12503096
    12503096
    16036549
    16036549
    44135881
    44135881

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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) 1.77 -0.01 -37.55 2 4 1 50 290.383 5

    Analogs

    12466871
    12466871
    12466998
    12466998
    12503096
    12503096
    16036549
    16036549
    31554738
    31554738

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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) 1.77 7.08 -39.97 2 4 1 51 290.383 5

    Analogs

    1730667
    1730667
    1730669
    1730669
    5836947
    5836947
    5836963
    5836963
    32240796
    32240796

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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) -2.87 -0.19 -33.17 4 4 0 88 179.241 6
    Hi High (pH 8-9.5) -2.87 -0.48 -41.89 3 4 -1 86 178.233 6

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.85 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 38 0.74 Binding ≤ 10μM
    DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.85 Binding ≤ 10μM
    DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.80 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.53 Functional ≤ 10μM
    DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.87 Functional ≤ 10μM
    DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.53 Functional ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.87 Functional ≤ 10μM
    DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.53 Functional ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.53 Functional ≤ 10μM
    DRD2-22-E Dopamine D2 Receptor (cluster #22 Of 24), Eukaryotic Eukaryotes 9 0.80 Binding ≤ 10μM
    DRD2-22-E Dopamine D2 Receptor (cluster #22 Of 24), Eukaryotic Eukaryotes 280 0.66 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 1.6 0.88 Binding ≤ 1μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 21 0.77 Binding ≤ 1μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 12 0.79 Binding ≤ 1μM
    DRD3_RAT P19020 Dopamine D3 Receptor, Rat 0.78 0.91 Binding ≤ 1μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 0.87 0.91 Binding ≤ 1μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 130 0.69 Binding ≤ 1μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 12 0.79 Binding ≤ 10μM
    DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 1.6 0.88 Binding ≤ 10μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1900 0.57 Binding ≤ 10μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 0.87 0.91 Binding ≤ 10μM
    DRD3_RAT P19020 Dopamine D3 Receptor, Rat 0.78 0.91 Binding ≤ 10μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 130 0.69 Binding ≤ 10μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 4700 0.53 Functional ≤ 10μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 12 0.79 Functional ≤ 10μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 5 0.83 Functional ≤ 10μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1.5 0.88 Functional ≤ 10μM
    DRD3_RAT P19020 Dopamine D3 Receptor, Rat 4700 0.53 Functional ≤ 10μM
    DRD4_RAT P30729 Dopamine D4 Receptor, Rat 4700 0.53 Functional ≤ 10μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 15 0.78 Functional ≤ 10μM
    DRD5_RAT P25115 Dopamine D5 Receptor, Rat 4700 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) 2.09 3.81 -44.37 4 3 1 56 212.342 3
    Lo Low (pH 4.5-6) 2.09 4.24 -88 5 3 2 57 213.35 3

    Analogs

    4831675
    4831675
    4831676
    4831676

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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) -4.57 4.42 -54.16 1 4 0 60 161.201 4

    Analogs

    518912
    518912
    34363810
    34363810

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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) 1.67 4.38 -38.98 2 2 1 25 166.244 3
    Hi High (pH 8-9.5) 1.67 1.91 -3.67 1 2 0 23 165.236 3
    Hi High (pH 8-9.5) 1.04 5.92 -18.76 5 10 0 153 504.501 5

    Analogs

    5843989
    5843989
    32189073
    32189073
    44214867
    44214867
    44214870
    44214870

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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) -1.58 1.17 -42.69 5 5 0 104 220.228 3
    Hi High (pH 8-9.5) -1.58 0.89 -49.26 4 5 -1 102 219.22 3

    Analogs

    5843989
    5843989
    32189073
    32189073
    44214867
    44214867
    44214870
    44214870

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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) -1.58 1.2 -34.71 5 5 0 104 220.228 3
    Hi High (pH 8-9.5) -1.58 0.89 -50.08 4 5 -1 102 219.22 3

    Analogs

    3881666
    3881666
    3953891
    3953891
    3977785
    3977785
    4398249
    4398249
    4535881
    4535881

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1622 0.31 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
    AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 95 0.38 Binding ≤ 10μM
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1057 0.32 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 966 0.32 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 289 0.35 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 49 0.39 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.39 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.39 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2430 0.30 Binding ≤ 10μM
    DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
    ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 165 0.37 Functional ≤ 10μM
    ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 165 0.37 Functional ≤ 10μM
    ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 165 0.37 Functional ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.44 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.38 ADME/T ≤ 10μM
    DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 360 0.35 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.30 Functional ≤ 10μM
    Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 1100 0.32 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 505 0.34 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 95 0.38 Binding ≤ 1μM
    Z104304 Z104304 Adrenergic Receptor Alpha-1 1000 0.32 Binding ≤ 1μM
    ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 200 0.36 Binding ≤ 1μM
    ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 1.1 0.48 Binding ≤ 1μM
    ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 1.6 0.47 Binding ≤ 1μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 52 0.39 Binding ≤ 1μM
    ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 0.4 0.51 Binding ≤ 1μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 0.6 0.50 Binding ≤ 1μM
    ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 49 0.39 Binding ≤ 1μM
    ADA2A_MOUSE Q01338 Alpha-2a Adrenergic Receptor, Mouse 0.6 0.50 Binding ≤ 1μM
    ADA2A_PIG P18871 Alpha-2a Adrenergic Receptor, Pig 4.4 0.45 Binding ≤ 1μM
    ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.4 0.51 Binding ≤ 1μM
    ADA2B_MOUSE P30545 Alpha-2b Adrenergic Receptor, Mouse 0.6 0.50 Binding ≤ 1μM
    ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 49 0.39 Binding ≤ 1μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 0.6 0.50 Binding ≤ 1μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 0.6 0.50 Binding ≤ 1μM
    ADA2C_MOUSE Q01337 Alpha-2c Adrenergic Receptor, Mouse 0.6 0.50 Binding ≤ 1μM
    ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 0.4 0.51 Binding ≤ 1μM
    CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 45 0.40 Binding ≤ 1μM
    AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 95 0.38 Binding ≤ 10μM
    Z104304 Z104304 Adrenergic Receptor Alpha-1 1000 0.32 Binding ≤ 10μM
    ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 200 0.36 Binding ≤ 10μM
    ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 1057 0.32 Binding ≤ 10μM
    ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 1.1 0.48 Binding ≤ 10μM
    ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 1.6 0.47 Binding ≤ 10μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 52 0.39 Binding ≤ 10μM
    ADA2A_PIG P18871 Alpha-2a Adrenergic Receptor, Pig 4.4 0.45 Binding ≤ 10μM
    ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 49 0.39 Binding ≤ 10μM
    ADA2A_MOUSE Q01338 Alpha-2a Adrenergic Receptor, Mouse 0.6 0.50 Binding ≤ 10μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 0.6 0.50 Binding ≤ 10μM
    ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 0.4 0.51 Binding ≤ 10μM
    ADA2B_MOUSE P30545 Alpha-2b Adrenergic Receptor, Mouse 0.6 0.50 Binding ≤ 10μM
    ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 0.4 0.51 Binding ≤ 10μM
    ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 49 0.39 Binding ≤ 10μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 0.6 0.50 Binding ≤ 10μM
    ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 0.4 0.51 Binding ≤ 10μM
    ADA2C_MOUSE Q01337 Alpha-2c Adrenergic Receptor, Mouse 0.6 0.50 Binding ≤ 10μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 0.6 0.50 Binding ≤ 10μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 2000 0.31 Binding ≤ 10μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1125 0.32 Binding ≤ 10μM
    DRD3_RAT P19020 Dopamine D3 Receptor, Rat 2000 0.31 Binding ≤ 10μM
    DRD4_RAT P30729 Dopamine D4 Receptor, Rat 2000 0.31 Binding ≤ 10μM
    DRD5_RAT P25115 Dopamine D5 Receptor, Rat 2000 0.31 Binding ≤ 10μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1621.8101 0.31 Binding ≤ 10μM
    5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 10000 0.27 Binding ≤ 10μM
    CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 45 0.40 Binding ≤ 10μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 165 0.37 Functional ≤ 10μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 165 0.37 Functional ≤ 10μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 165 0.37 Functional ≤ 10μM
    Z50587 Z50587 Homo Sapiens 1100 0.32 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 1995.26231 0.31 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 505 0.34 Functional ≤ 10μM
    CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 180 0.36 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.22 8.17 -43.2 3 5 1 67 355.458 2
    Hi High (pH 8-9.5) 3.22 6.05 -10.14 2 5 0 66 354.45 2

    Analogs

    3651083
    3651083
    3651084
    3651084
    4262569
    4262569
    4262570
    4262570
    5811656
    5811656

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
    ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 1000 0.34 Binding ≤ 1μM
    ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 1000 0.34 Binding ≤ 1μM
    ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 1000 0.34 Binding ≤ 1μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 1000 0.34 Binding ≤ 10μM
    ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 1000 0.34 Binding ≤ 10μM
    ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 1000 0.34 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) 2.75 7.38 -51.89 2 5 1 54 344.431 6
    Mid Mid (pH 6-8) 2.75 6.21 -11.34 1 5 0 49 343.423 6

    Analogs

    3651083
    3651083
    3651084
    3651084
    4262569
    4262569
    4262570
    4262570
    5811656
    5811656

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
    ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 1000 0.34 Binding ≤ 1μM
    ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 1000 0.34 Binding ≤ 1μM
    ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 1000 0.34 Binding ≤ 1μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
    ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 1000 0.34 Binding ≤ 10μM
    ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 1000 0.34 Binding ≤ 10μM
    ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 1000 0.34 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) 2.75 7.39 -51.14 2 5 1 54 344.431 6
    Mid Mid (pH 6-8) 2.75 6.11 -10.65 1 5 0 49 343.423 6

    Analogs

    403588
    403588

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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) 0.43 -0.78 -43.1 4 3 1 57 168.216 3
    Hi High (pH 8-9.5) 0.43 -2.29 -5.42 3 3 0 52 167.208 3

    Analogs

    733
    733

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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) 0.43 -0.72 -42.44 4 3 1 57 168.216 3
    Hi High (pH 8-9.5) 0.43 -2.17 -5.01 3 3 0 52 167.208 3

    Analogs

    5223924
    5223924
    5510156
    5510156
    181
    181

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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) 0.85 6.37 -62.26 2 5 1 60 330.404 2
    Hi High (pH 8-9.5) 0.85 4.14 -13.78 1 5 0 59 329.396 2

    Analogs

    5273809
    5273809
    8681449
    8681449
    3860720
    3860720

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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) -1.57 -6.88 -52.19 3 5 -1 100 173.144 1

    Analogs

    9214237
    9214237
    5273809
    5273809
    3860720
    3860720

    Draw Identity 99% 90% 80% 70%

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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) -1.57 -3.89 -46.33 3 5 -1 101 173.144 1

    Analogs

    5273809
    5273809
    8681449
    8681449
    9214237
    9214237

    Draw Identity 99% 90% 80% 70%


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    Activity (Go SEA)

    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) -1.57 -7.38 -48.13 3 5 -1 100 173.144 1

    Analogs

    5273809
    5273809
    8681449
    8681449
    9214237
    9214237

    Draw Identity 99% 90% 80% 70%

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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) -1.57 -3.21 -47.57 3 5 -1 101 173.144 1

    Analogs

    Draw Identity 99% 90% 80% 70%

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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 -4.36 -57.03 3 4 0 85 125.149 2

    Analogs

    4475353
    4475353
    12503133
    12503133
    31356637
    31356637

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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) 2.15 10.74 -59.16 0 3 -1 57 355.41 4

    Analogs

    12503133
    12503133
    31356637
    31356637
    3786192
    3786192

    Draw Identity 99% 90% 80% 70%

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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) 2.15 10.74 -65.87 0 3 -1 57 355.41 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.58 Binding ≤ 10μM
    DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 2300 0.46 Binding ≤ 10μM
    DRTS-1-E Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.58 Functional ≤ 10μM
    DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 10 0.66 Binding ≤ 10μM
    Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
    Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 7000 0.42 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 80 0.58 Functional ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 9900 0.41 Functional ≤ 10μM
    Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 700 0.51 Functional ≤ 10μM
    Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other Other 5000 0.44 ADME/T ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 390 0.53 Binding ≤ 1μM
    DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 9.7 0.66 Binding ≤ 1μM
    DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 0.19 0.80 Binding ≤ 1μM
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1.2 0.73 Binding ≤ 1μM
    DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 1500 0.48 Binding ≤ 10μM
    DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 390 0.53 Binding ≤ 10μM
    DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 2800 0.46 Binding ≤ 10μM
    DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 0.19 0.80 Binding ≤ 10μM
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1.2 0.73 Binding ≤ 10μM
    DRTS_PLAFK P13922 Dihydrofolate Reductase, Plafk 80 0.58 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 1.2 0.73 Functional ≤ 10μM
    Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 9900 0.41 Functional ≤ 10μM
    Z50339 Z50339 Pneumocystis Carinii 0.1 0.82 Functional ≤ 10μM
    Z50472 Z50472 Toxoplasma Gondii 0.1 0.82 Functional ≤ 10μM
    Z50418 Z50418 Trypanosoma Brucei 7000 0.42 Functional ≤ 10μM
    Z80186 Z80186 K562 (Erythroleukemia Cells) 5000 0.44 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.84 6.53 -28.58 5 4 1 79 249.725 2
    Mid Mid (pH 6-8) 2.84 6.08 -5.33 4 4 0 78 248.717 2

    Analogs

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.30 Binding ≤ 10μM
    CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8 0.31 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 0.2 0.37 Binding ≤ 1μM
    CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 0.2 0.37 Binding ≤ 10μM
    CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 0.2 0.37 Functional ≤ 10μM
    Z50607 Z50607 Human Immunodeficiency Virus 1 0.3 0.36 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) 3.50 16.04 -72.01 2 6 1 64 514.685 8

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 7 0.37 Binding ≤ 10μM
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 900 0.27 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 1 0.41 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 1 0.41 Functional ≤ 10μM
    Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 1), Other Other 2120 0.26 ADME/T ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 7.2 0.37 Binding ≤ 1μM
    Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 7.2 0.37 Binding ≤ 10μM
    Z50677 Z50677 Human Immunodeficiency Virus 1 0.41 Functional ≤ 10μM
    Z50607 Z50607 Human Immunodeficiency Virus 1 0.21 0.44 Functional ≤ 10μM
    Z80295 Z80295 MT4 (Lymphocytes) 0.9 0.41 Functional ≤ 10μM
    Z80295 Z80295 MT4 (Lymphocytes) 2120 0.26 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.59 10.77 -65.17 1 6 -1 92 446.882 7
    Hi High (pH 8-9.5) 1.93 11.38 -50.45 3 7 1 74 352.466 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HDAC3-3-E Histone Deacetylase 3 (cluster #3 Of 3), Eukaryotic Eukaryotes 9000 1.18 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 9000 1.18 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.00 3.61 -43.26 0 2 -1 40 87.098 2

    Analogs

    34676244
    34676244

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NMDZ1-4-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 7370 1.03 Binding ≤ 10μM
    Z104302-3-O Glutamate NMDA Receptor (cluster #3 Of 7), Other Other 2300 1.13 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 7370 1.03 Binding ≤ 10μM
    Z104302 Z104302 Glutamate NMDA Receptor 2300 1.13 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -1.71 -5.16 -42.02 3 4 0 72 102.093 0
    Ref Reference (pH 7) -1.71 -6.26 -6.38 3 4 0 68 102.093 0
    Hi High (pH 8-9.5) -1.71 -5.45 -42.88 2 4 -1 71 101.085 0

    Analogs

    525860
    525860
    1088597
    1088597
    2034193
    2034193

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
    ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.323593657 0.58 Binding ≤ 1μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.177827941 0.59 Binding ≤ 1μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.134896288 0.60 Binding ≤ 1μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.141253754 0.60 Binding ≤ 1μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.208929613 0.59 Binding ≤ 1μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.323593657 0.58 Binding ≤ 10μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.177827941 0.59 Binding ≤ 10μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.134896288 0.60 Binding ≤ 10μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.141253754 0.60 Binding ≤ 10μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.208929613 0.59 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) -2.93 7.41 -35.57 1 5 1 59 318.393 5

    Analogs

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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) 1.72 7.59 -35 3 7 1 80 395.483 5
    Mid Mid (pH 6-8) 1.72 7.1 -11.67 2 7 0 79 394.475 5

    Analogs

    1530690
    1530690
    1849472
    1849472
    8602413
    8602413
    13319948
    13319948
    44699472
    44699472

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3900 0.27 Binding ≤ 10μM
    KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 1585 0.29 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 6750 0.26 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
    Q8AWE3-1-E Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.27 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 35 0.37 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
    CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.30 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 200 0.33 ADME/T ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1500 0.29 Binding ≤ 10μM
    Z100267-1-O Anti-estrogen Binding Site (AEBS) (cluster #1 Of 1), Other Other 12 0.40 Binding ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 7943 0.26 Functional ≤ 10μM
    Z80132-2-O EL4 (Thymoma Cells) (cluster #2 Of 2), Other Other 535 0.31 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 904 0.30 Functional ≤ 10μM
    Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.28 Functional ≤ 10μM
    Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 7200 0.26 Functional ≤ 10μM
    Z80296-1-O MVLN (cluster #1 Of 1), Other Other 300 0.33 Functional ≤ 10μM
    Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 1000 0.30 Functional ≤ 10μM
    Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 420 0.32 Functional ≤ 10μM
    Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 50 0.37 Functional ≤ 10μM
    Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 9860 0.25 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 10000 0.25 ADME/T ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 5 0.42 Binding ≤ 1μM
    Z100267 Z100267 Anti-estrogen Binding Site (AEBS) 1 0.45 Binding ≤ 1μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 100 0.35 Binding ≤ 1μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 11.9 0.40 Binding ≤ 1μM
    MDR1_HUMAN P08183 P-glycoprotein 1, Human 100 0.35 Binding ≤ 1μM
    SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 35 0.37 Binding ≤ 1μM
    EBP_HUMAN Q15125 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human 5 0.42 Binding ≤ 10μM
    Z100267 Z100267 Anti-estrogen Binding Site (AEBS) 1 0.45 Binding ≤ 10μM
    ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 1500 0.29 Binding ≤ 10μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 100 0.35 Binding ≤ 10μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 11.9 0.40 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 1584.89319 0.29 Binding ≤ 10μM
    MDR1_HUMAN P08183 P-glycoprotein 1, Human 100 0.35 Binding ≤ 10μM
    PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 6750 0.26 Binding ≤ 10μM
    PDE1B_RAT Q01066 Phosphodiesterase 1B, Rat 6750 0.26 Binding ≤ 10μM
    PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 6750 0.26 Binding ≤ 10μM
    PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 6750 0.26 Binding ≤ 10μM
    O77823_PIG O77823 Phosphodiesterase 4A, Pig 6800 0.26 Binding ≤ 10μM
    Q8AWE3_CHICK Q8AWE3 Serine-threonine Protein Phosphatase 2A Regulatory Subunit, Chick 3400 0.27 Binding ≤ 10μM
    SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 35 0.37 Binding ≤ 10μM
    Z80132 Z80132 EL4 (Thymoma Cells) 535 0.31 Functional ≤ 10μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2540 0.28 Functional ≤ 10μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1660 0.29 Functional ≤ 10μM
    Z81068 Z81068 Ishikawa (Uterine Carcinoma Cells) 170 0.34 Functional ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.11 0.50 Functional ≤ 10μM
    Z80227 Z80227 MCF7-ADR (Breast Carcinoma Cells) 2000 0.28 Functional ≤ 10μM
    Z80231 Z80231 MCF7S (Breast Carcinoma Cells) 7200 0.26 Functional ≤ 10μM
    Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 10000 0.25 Functional ≤ 10μM
    Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 50 0.37 Functional ≤ 10μM
    Z80296 Z80296 MVLN 300 0.33 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.25 Functional ≤ 10μM
    Z80712 Z80712 T47D (Breast Carcinoma Cells) 1000 0.30 Functional ≤ 10μM
    CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 900 0.30 ADME/T ≤ 10μM
    CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 200 0.33 ADME/T ≤ 10μM
    Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 10000 0.25 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.06 15.81 -35.9 1 2 1 14 372.532 8
    Hi High (pH 8-9.5) 6.06 13.36 -4.97 0 2 0 12 371.524 8

    Analogs

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 3200 0.51 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1100 0.56 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50592 Z50592 Oryctolagus Cuniculus 1100 0.56 Functional ≤ 10μM
    Z50590 Z50590 Sus Scrofa 3200 0.51 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.52 3.37 -9.16 1 7 0 97 211.177 5

    Analogs

    643055
    643055
    896740
    896740
    3872945
    3872945
    3944782
    3944782
    596881
    596881

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 5 0.46 Binding ≤ 10μM
    CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 243 0.37 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
    CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
    GRM6-2-E Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic Eukaryotes 6500 0.29 Functional ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.31 Functional ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.29 Functional ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 851 0.34 ADME/T ≤ 10μM
    Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 400 0.36 Functional ≤ 10μM
    Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 2 0.49 Functional ≤ 10μM
    Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 790 0.34 Functional ≤ 10μM
    Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 1400 0.33 Functional ≤ 10μM
    Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 30 0.42 Functional ≤ 10μM
    Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 1900 0.32 Functional ≤ 10μM
    Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 300 0.37 Functional ≤ 10μM
    Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 120 0.39 Functional ≤ 10μM
    Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 330 0.36 Functional ≤ 10μM
    Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 6000 0.29 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AMPC_ECOLI P00811 Beta-lactamase, Ecoli 2 0.49 Binding ≤ 1μM
    CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 243 0.37 Binding ≤ 1μM
    CP19A_RAT P22443 Cytochrome P450 19A1, Rat 400 0.36 Binding ≤ 1μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.35 Binding ≤ 1μM
    CP51A_HUMAN Q16850 Cytochrome P450 51, Human 200 0.38 Binding ≤ 1μM
    CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.38 Binding ≤ 1μM
    AMPC_ECOLI P00811 Beta-lactamase, Ecoli 2 0.49 Binding ≤ 10μM
    CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 243 0.37 Binding ≤ 10μM
    CP19A_RAT P22443 Cytochrome P450 19A1, Rat 400 0.36 Binding ≤ 10μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.35 Binding ≤ 10μM
    CP51A_HUMAN Q16850 Cytochrome P450 51, Human 200 0.38 Binding ≤ 10μM
    CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.38 Binding ≤ 10μM
    Z50416 Z50416 Aspergillus Fumigatus 1900 0.32 Functional ≤ 10μM
    Z50442 Z50442 Candida Albicans 2500 0.31 Functional ≤ 10μM
    Z50443 Z50443 Candida Glabrata 120 0.39 Functional ≤ 10μM
    Z50408 Z50408 Issatchenkia Orientalis 1400 0.33 Functional ≤ 10μM
    Z50409 Z50409 Kluyveromyces Marxianus 30 0.42 Functional ≤ 10μM
    Z50459 Z50459 Leishmania Donovani 6000 0.29 Functional ≤ 10μM
    GRM6_HUMAN O15303 Metabotropic Glutamate Receptor 6, Human 6500 0.29 Functional ≤ 10μM
    MDR1_HUMAN P08183 P-glycoprotein 1, Human 2000 0.32 Functional ≤ 10μM
    MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 2000 0.32 Functional ≤ 10μM
    MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 7800 0.29 Functional ≤ 10μM
    Z50038 Z50038 Plasmodium Yoelii Yoelii 2.03 0.49 Functional ≤ 10μM
    Z102121 Z102121 Trichophyton Mentagrophytes 400 0.36 Functional ≤ 10μM
    Z50046 Z50046 Trichophyton Quinckeanum 790 0.34 Functional ≤ 10μM
    Z50452 Z50452 Trichophyton Rubrum 140 0.38 Functional ≤ 10μM
    CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 6000 0.29 ADME/T ≤ 10μM
    CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 180 0.38 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.72 14.15 -35.65 1 3 1 28 417.143 6
    Mid Mid (pH 6-8) 5.72 13.63 -6.4 0 3 0 27 416.135 6

    Analogs

    3944782
    3944782
    596881
    596881

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 5 0.46 Binding ≤ 10μM
    CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 243 0.37 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
    CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.38 Binding ≤ 10μM
    GRM6-2-E Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic Eukaryotes 6500 0.29 Functional ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.31 Functional ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7800 0.29 Functional ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 851 0.34 ADME/T ≤ 10μM
    Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 400 0.36 Functional ≤ 10μM
    Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 2 0.49 Functional ≤ 10μM
    Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 790 0.34 Functional ≤ 10μM
    Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 1400 0.33 Functional ≤ 10μM
    Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 30 0.42 Functional ≤ 10μM
    Z50416-1-O Aspergillus Fumigatus (cluster #1 Of 3), Other Other 1900 0.32 Functional ≤ 10μM
    Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 300 0.37 Functional ≤ 10μM
    Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 120 0.39 Functional ≤ 10μM
    Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 330 0.36 Functional ≤ 10μM
    Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 6000 0.29 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AMPC_ECOLI P00811 Beta-lactamase, Ecoli 2 0.49 Binding ≤ 1μM
    CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 243 0.37 Binding ≤ 1μM
    CP19A_RAT P22443 Cytochrome P450 19A1, Rat 400 0.36 Binding ≤ 1μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.35 Binding ≤ 1μM
    CP51A_HUMAN Q16850 Cytochrome P450 51, Human 200 0.38 Binding ≤ 1μM
    CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.38 Binding ≤ 1μM
    AMPC_ECOLI P00811 Beta-lactamase, Ecoli 2 0.49 Binding ≤ 10μM
    CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 243 0.37 Binding ≤ 10μM
    CP19A_RAT P22443 Cytochrome P450 19A1, Rat 400 0.36 Binding ≤ 10μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.35 Binding ≤ 10μM
    CP51A_HUMAN Q16850 Cytochrome P450 51, Human 200 0.38 Binding ≤ 10μM
    CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.38 Binding ≤ 10μM
    Z50416 Z50416 Aspergillus Fumigatus 1900 0.32 Functional ≤ 10μM
    Z50442 Z50442 Candida Albicans 2500 0.31 Functional ≤ 10μM
    Z50443 Z50443 Candida Glabrata 120 0.39 Functional ≤ 10μM
    Z50408 Z50408 Issatchenkia Orientalis 1400 0.33 Functional ≤ 10μM
    Z50409 Z50409 Kluyveromyces Marxianus 30 0.42 Functional ≤ 10μM
    Z50459 Z50459 Leishmania Donovani 6000 0.29 Functional ≤ 10μM
    GRM6_HUMAN O15303 Metabotropic Glutamate Receptor 6, Human 6500 0.29 Functional ≤ 10μM
    MDR1_HUMAN P08183 P-glycoprotein 1, Human 2000 0.32 Functional ≤ 10μM
    MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 2000 0.32 Functional ≤ 10μM
    MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 7800 0.29 Functional ≤ 10μM
    Z50038 Z50038 Plasmodium Yoelii Yoelii 2.03 0.49 Functional ≤ 10μM
    Z102121 Z102121 Trichophyton Mentagrophytes 400 0.36 Functional ≤ 10μM
    Z50046 Z50046 Trichophyton Quinckeanum 790 0.34 Functional ≤ 10μM
    Z50452 Z50452 Trichophyton Rubrum 140 0.38 Functional ≤ 10μM
    CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 6000 0.29 ADME/T ≤ 10μM
    CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 180 0.38 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.72 13.6 -35.01 1 3 1 28 417.143 6
    Mid Mid (pH 6-8) 5.72 13.09 -6.46 0 3 0 27 416.135 6

    Parameters Provided:

    page.format = targets
    page.num = 1
    catalog.name = selleck
    filter.purchasability = purchasable
    

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'selleck' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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