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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Aminopterin Aminopterin

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 35 0.33 Binding ≤ 10μM
    Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
    Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 320 0.28 Functional ≤ 10μM
    Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 4 0.37 Functional ≤ 10μM
    Z80119-1-O Detroit 98 (cluster #1 Of 1), Other Other 2 0.38 Functional ≤ 10μM
    Z80171-1-O HuTu80 (cluster #1 Of 1), Other Other 5 0.36 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7900 0.22 Functional ≤ 10μM
    Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 7 0.36 Functional ≤ 10μM
    Z80459-1-O SCC-7 (cluster #1 Of 1), Other Other 4 0.37 Functional ≤ 10μM
    Z80830-1-O Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other Other 2050 0.25 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 320 0.28 Functional ≤ 10μM
    Z81131-1-O L Cells (Fibroblasts) (cluster #1 Of 1), Other Other 2 0.38 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DYR_MOUSE P00375 Dihydrofolate Reductase, Mouse 0.1 0.44 Binding ≤ 1μM
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 0.1 0.44 Binding ≤ 1μM
    DYR_MOUSE P00375 Dihydrofolate Reductase, Mouse 0.1 0.44 Binding ≤ 10μM
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 0.1 0.44 Binding ≤ 10μM
    Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 3000 0.24 Functional ≤ 10μM
    Z80874 Z80874 CEM (T-cell Leukemia) 1 0.39 Functional ≤ 10μM
    Z80119 Z80119 Detroit 98 2 0.38 Functional ≤ 10μM
    Z80830 Z80830 Ehrlich (Ehrlich Ascites Carcinoma Cells) 2050 0.25 Functional ≤ 10μM
    Z50212 Z50212 Escherichia Coli 0.1 0.44 Functional ≤ 10μM
    Z50587 Z50587 Homo Sapiens 1 0.39 Functional ≤ 10μM
    Z80171 Z80171 HuTu80 4.7 0.36 Functional ≤ 10μM
    Z81131 Z81131 L Cells (Fibroblasts) 2.3 0.38 Functional ≤ 10μM
    Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.61 0.40 Functional ≤ 10μM
    Z50362 Z50362 Lactobacillus Casei 0.11 0.44 Functional ≤ 10μM
    Z80457 Z80457 SCC-25 6.9 0.36 Functional ≤ 10μM
    Z80459 Z80459 SCC-7 4 0.37 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) -2.21 4.48 -122.21 6 13 -2 225 438.404 9 ↓
    Lo Low (pH 4.5-6) -2.21 4.93 -127.62 7 13 -1 226 439.412 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sertindole Sertindole

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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 33 0.34 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 56 0.33 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1680 0.26 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1680 0.26 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1680 0.26 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 210 0.30 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.37 Binding ≤ 10μM
    DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 21 0.35 Binding ≤ 10μM
    HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 570 0.28 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 8000 0.23 Binding ≤ 10μM
    KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.26 Functional ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.38 Functional ≤ 10μM
    DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 3 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z104304 Z104304 Adrenergic Receptor Alpha-1 1.4 0.40 Binding ≤ 1μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 3.4 0.38 Binding ≤ 1μM
    ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 1.8 0.39 Binding ≤ 1μM
    ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.37 0.43 Binding ≤ 1μM
    ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 1.8 0.39 Binding ≤ 1μM
    ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.33 0.43 Binding ≤ 1μM
    ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 1.8 0.39 Binding ≤ 1μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.66 0.41 Binding ≤ 1μM
    DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 210 0.30 Binding ≤ 1μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 12 0.36 Binding ≤ 1μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.45 0.42 Binding ≤ 1μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.45 0.42 Binding ≤ 1μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.6 0.39 Binding ≤ 1μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 11 0.36 Binding ≤ 1μM
    KCNH2_HUMAN Q12809 HERG, Human 10 0.36 Binding ≤ 1μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 0.51 0.42 Binding ≤ 1μM
    5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 33 0.34 Binding ≤ 1μM
    5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 56 0.33 Binding ≤ 1μM
    5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.6 0.42 Binding ≤ 1μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 0.2 0.44 Binding ≤ 1μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 0.39 0.42 Binding ≤ 1μM
    5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 0.2 0.44 Binding ≤ 1μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 0.39 0.42 Binding ≤ 1μM
    5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 5 0.37 Binding ≤ 1μM
    Z104304 Z104304 Adrenergic Receptor Alpha-1 1.4 0.40 Binding ≤ 10μM
    ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 1.8 0.39 Binding ≤ 10μM
    ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.37 0.43 Binding ≤ 10μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 3.4 0.38 Binding ≤ 10μM
    ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.33 0.43 Binding ≤ 10μM
    ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 1.8 0.39 Binding ≤ 10μM
    ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 1.8 0.39 Binding ≤ 10μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.66 0.41 Binding ≤ 10μM
    ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 1680 0.26 Binding ≤ 10μM
    ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 1680 0.26 Binding ≤ 10μM
    ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 1680 0.26 Binding ≤ 10μM
    DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 210 0.30 Binding ≤ 10μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 12 0.36 Binding ≤ 10μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 0.45 0.42 Binding ≤ 10μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.45 0.42 Binding ≤ 10μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2.6 0.39 Binding ≤ 10μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 11 0.36 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 10 0.36 Binding ≤ 10μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 0.51 0.42 Binding ≤ 10μM
    5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 33 0.34 Binding ≤ 10μM
    5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 56 0.33 Binding ≤ 10μM
    5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.6 0.42 Binding ≤ 10μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 0.2 0.44 Binding ≤ 10μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 0.39 0.42 Binding ≤ 10μM
    5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 0.2 0.44 Binding ≤ 10μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 0.39 0.42 Binding ≤ 10μM
    5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 5 0.37 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 14 0.35 Functional ≤ 10μM
    KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 2000 0.26 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) 3.84 13.19 -49.8 2 5 1 42 441.958 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Amineptine Amineptine

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 1000 0.34 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, 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) 4.70 13.2 -69.16 2 3 0 57 337.463 8 ↓
    Lo Low (pH 4.5-6) 4.70 11.23 -43.27 3 3 1 54 338.471 8 ↓

    Analogs

    7996519
    7996519

    Draw Identity 99% 90% 80% 70%

    Popular Name: (Z)-3-(4-Bromophenyl)-N,N-dimethyl-3-(pyridin-3-yl)prop-2-en-1-amine dihydrochloride (Z)-3-(4-Bromophenyl)-N,N-dimeth…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 6100 0.38 Functional ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 6100 0.38 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.38 Functional ≤ 10μM
    Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 1700 0.43 Functional ≤ 10μM
    Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 3200 0.40 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50594 Z50594 Mus Musculus 1700 0.43 Functional ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 6100 0.38 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.38 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 100 0.52 Functional ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 1700 0.43 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) 3.37 10.2 -42.99 1 2 1 17 318.238 4 ↓
    Hi High (pH 8-9.5) 3.37 7.54 -4.17 0 2 0 16 317.23 4 ↓

    Analogs

    8099545
    8099545

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zimeldine Zimeldine

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 6100 0.38 Functional ≤ 10μM
    Z50597-12-O Rattus Norvegicus (cluster #12 Of 12), Other Other 220 0.49 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50594 Z50594 Mus Musculus 6100 0.38 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 150 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) 3.37 10.2 -41.9 1 2 1 17 318.238 4 ↓
    Hi High (pH 8-9.5) 3.37 7.55 -4.86 0 2 0 16 317.23 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tienilic acid Tienilic acid

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4300 0.38 ADME/T ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 4300 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) 3.81 8.51 -46.08 0 4 -1 66 330.168 5 ↓

    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) -0.20 2.84 -25.7 7 5 1 104 158.229 4 ↓
    Ref Reference (pH 7) -0.20 2.71 -4.62 7 5 0 104 158.229 4 ↓
    Hi High (pH 8-9.5) 0.06 4.04 -5.71 6 5 0 98 157.221 6 ↓

    Analogs

    32264981
    32264981

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zomepirac sodium Zomepirac sodium

    Find On: PubMed — Wikipedia — Google

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 1630 0.41 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50587 Z50587 Homo Sapiens 1630 0.41 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) 3.33 9.6 -44.32 0 4 -1 62 290.726 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: INN INN

    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) 3.76 10.55 -39.34 1 2 1 8 287.452 4 ↓

    Analogs

    1532185
    1532185

    Draw Identity 99% 90% 80% 70%

    Popular Name: Prenylamine Prenylamine

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 209 0.37 Binding ≤ 10μM
    CAC1D-2-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 209 0.37 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 300 0.37 Binding ≤ 1μM
    SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 300 0.37 Binding ≤ 1μM
    SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 300 0.37 Binding ≤ 1μM
    SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 300 0.37 Binding ≤ 1μM
    CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 209 0.37 Binding ≤ 1μM
    CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 209 0.37 Binding ≤ 1μM
    SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 300 0.37 Binding ≤ 10μM
    SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 300 0.37 Binding ≤ 10μM
    SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 300 0.37 Binding ≤ 10μM
    SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 300 0.37 Binding ≤ 10μM
    CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 209 0.37 Binding ≤ 10μM
    CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 209 0.37 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.69 14.22 -40.29 2 1 1 17 330.495 8 ↓

    Analogs

    1532186
    1532186

    Draw Identity 99% 90% 80% 70%

    Popular Name: Prenylamine Prenylamine

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 209 0.37 Binding ≤ 10μM
    CAC1D-2-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 209 0.37 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.37 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 300 0.37 Binding ≤ 1μM
    SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 300 0.37 Binding ≤ 1μM
    SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 300 0.37 Binding ≤ 1μM
    SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 300 0.37 Binding ≤ 1μM
    CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 209 0.37 Binding ≤ 1μM
    CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 209 0.37 Binding ≤ 1μM
    SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 300 0.37 Binding ≤ 10μM
    SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 300 0.37 Binding ≤ 10μM
    SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 300 0.37 Binding ≤ 10μM
    SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 300 0.37 Binding ≤ 10μM
    CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 209 0.37 Binding ≤ 10μM
    CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 209 0.37 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.69 14.22 -39.91 2 1 1 17 330.495 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: OXELAIDIN CITRATE OXELAIDIN CITRATE

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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) 4.18 11.68 -35.93 1 4 1 40 336.496 13 ↓

    Analogs

    1733848
    1733848

    Draw Identity 99% 90% 80% 70%

    Popular Name: Methapyrilene hydrochloride Methapyrilene hydrochloride

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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) 2.47 10.02 -90.68 2 3 2 22 263.41 6 ↓
    Hi High (pH 8-9.5) 2.47 7.16 -4.25 0 3 0 19 261.394 6 ↓
    Mid Mid (pH 6-8) 2.47 9.64 -41.53 1 3 1 21 262.402 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dipyrone Dipyrone

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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) -1.50 2.74 -72.05 0 7 -1 87 310.355 4 ↓
    Mid Mid (pH 6-8) -1.50 3.49 -38.8 1 7 0 89 311.363 4 ↓

    Analogs

    70
    70

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benoxaprofen Benoxaprofen

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.53 -0.61 -46.47 0 4 -1 66 300.721 3 ↓

    Analogs

    1872015
    1872015
    33420303
    33420303

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benoxaprofen Benoxaprofen

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.53 -0.61 -46.43 0 4 -1 66 300.721 3 ↓

    Analogs

    34007650
    34007650

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nimesulide Nimesulide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 3760 0.36 Binding ≤ 10μM
    PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 400 0.43 Binding ≤ 1μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 15 0.52 Binding ≤ 1μM
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 3760 0.36 Binding ≤ 10μM
    PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 6200 0.35 Binding ≤ 10μM
    PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 400 0.43 Binding ≤ 10μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1300 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.81 4.93 -37.19 0 7 -1 103 307.307 5 ↓
    Mid Mid (pH 6-8) 2.81 4.82 -11.73 1 7 0 101 308.315 5 ↓

    Analogs

    44123539
    44123539
    44123545
    44123545
    44123555
    44123555

    Draw Identity 99% 90% 80% 70%

    Popular Name: Oxyphenbutazone Oxyphenbutazone

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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) 3.67 6.35 -49.07 1 5 -1 70 323.372 5 ↓
    Ref Reference (pH 7) 3.67 6.33 -48.83 1 5 -1 70 323.372 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tolrestat Tolrestat

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 1210 0.35 Binding ≤ 10μM
    AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.42 Binding ≤ 10μM
    ALDR-2-E Aldose Reductase (cluster #2 Of 5), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
    PPBT-1-E Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.44 Binding ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 15 0.46 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 540 0.37 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AK1A1_PIG P50578 Aldehyde Reductase, Pig 540 0.37 Binding ≤ 1μM
    AK1A1_HUMAN P14550 Aldehyde Reductase, Human 720 0.36 Binding ≤ 1μM
    AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 11.6 0.46 Binding ≤ 1μM
    ALDR_PIG P80276 Aldose Reductase, Pig 15 0.46 Binding ≤ 1μM
    ALDR_BOVIN P16116 Aldose Reductase, Bovin 33 0.44 Binding ≤ 1μM
    ALDR_HUMAN P15121 Aldose Reductase, Human 10 0.47 Binding ≤ 1μM
    ALDR_RAT P07943 Aldose Reductase, Rat 1000 0.35 Binding ≤ 1μM
    PPBT_RAT P08289 Alkaline Phosphatase Tissue-nonspecific, Rat 27.2 0.44 Binding ≤ 1μM
    AK1A1_PIG P50578 Aldehyde Reductase, Pig 2190 0.33 Binding ≤ 10μM
    AK1A1_HUMAN P14550 Aldehyde Reductase, Human 1940 0.33 Binding ≤ 10μM
    AK1A1_RAT P51635 Aldehyde Reductase, Rat 1210 0.35 Binding ≤ 10μM
    AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 11.6 0.46 Binding ≤ 10μM
    ALDR_BOVIN P16116 Aldose Reductase, Bovin 33 0.44 Binding ≤ 10μM
    ALDR_HUMAN P15121 Aldose Reductase, Human 10 0.47 Binding ≤ 10μM
    ALDR_RAT P07943 Aldose Reductase, Rat 1000 0.35 Binding ≤ 10μM
    ALDR_PIG P80276 Aldose Reductase, Pig 15 0.46 Binding ≤ 10μM
    PPBT_RAT P08289 Alkaline Phosphatase Tissue-nonspecific, Rat 27.2 0.44 Binding ≤ 10μM
    Z50587 Z50587 Homo Sapiens 15 0.46 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 1000 0.35 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) 2.71 10.02 -52.28 0 4 -1 53 356.345 6 ↓

    Analogs

    6092931
    6092931
    6092946
    6092946
    37024145
    37024145

    Draw Identity 99% 90% 80% 70%

    Popular Name: Effox Effox

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.02 4.67 -45.57 3 1 1 28 184.69 2 ↓

    Analogs

    5065159
    5065159

    Draw Identity 99% 90% 80% 70%

    Popular Name: Fencamfamine Fencamfamine

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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 0.2 -37.63 2 1 1 16 216.348 3 ↓

    Analogs

    5065160
    5065160

    Draw Identity 99% 90% 80% 70%

    Popular Name: Fencamfamine Fencamfamine

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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 1.23 -30.24 2 1 1 16 216.348 3 ↓

    Analogs

    9133461
    9133461

    Draw Identity 99% 90% 80% 70%

    Popular Name: Temafloxacin Temafloxacin

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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) 0.37 11.86 -94.26 2 6 0 82 417.387 3 ↓
    Hi High (pH 8-9.5) 0.37 10.62 -61.88 1 6 -1 77 416.379 3 ↓
    Lo Low (pH 4.5-6) -2.38 9.85 -78.71 3 6 1 85 418.395 2 ↓

    Analogs

    2004103
    2004103

    Draw Identity 99% 90% 80% 70%

    Popular Name: Temafloxacin Temafloxacin

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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) 0.37 0.76 -96.96 2 6 0 82 417.387 3 ↓

    Analogs

    607970
    607970

    Draw Identity 99% 90% 80% 70%

    Popular Name: Mibefradil Mibefradil

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1340 0.23 Binding ≤ 10μM
    CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 860 0.24 Binding ≤ 10μM
    CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM
    CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 126 0.27 Binding ≤ 10μM
    KCNH2-4-E HERG (cluster #4 Of 5), Eukaryotic Eukaryotes 806 0.24 Binding ≤ 10μM
    CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 416 0.25 Functional ≤ 10μM
    CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.24 Functional ≤ 10μM
    CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.29 Functional ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 1430 0.23 Functional ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 0.22 Functional ≤ 10μM
    MDR3-2-E P-glycoprotein 3 (cluster #2 Of 2), Eukaryotic Eukaryotes 7400 0.20 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 130 0.27 ADME/T ≤ 10μM
    Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 1 0.35 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 398 0.25 Functional ≤ 10μM
    Z80107-2-O COS-7 (Kidney Cells) (cluster #2 Of 2), Other Other 1430 0.23 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2_HUMAN Q12809 HERG, Human 190 0.26 Binding ≤ 1μM
    CAC1G_HUMAN O43497 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human 1000 0.23 Binding ≤ 1μM
    CAC1H_HUMAN O95180 Voltage-gated T-type Calcium Channel Alpha-1H Subunit, Human 1000 0.23 Binding ≤ 1μM
    CAC1I_HUMAN Q9P0X4 Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human 1000 0.23 Binding ≤ 1μM
    KCNH2_HUMAN Q12809 HERG, Human 1340 0.23 Binding ≤ 10μM
    CAC1B_HUMAN Q00975 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Human 1340 0.23 Binding ≤ 10μM
    CAC1G_HUMAN O43497 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human 1000 0.23 Binding ≤ 10μM
    CAC1H_HUMAN O95180 Voltage-gated T-type Calcium Channel Alpha-1H Subunit, Human 1000 0.23 Binding ≤ 10μM
    CAC1I_HUMAN Q9P0X4 Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human 1000 0.23 Binding ≤ 10μM
    Z80107 Z80107 COS-7 (Kidney Cells) 1430 0.23 Functional ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 1430 0.23 Functional ≤ 10μM
    MDR1_HUMAN P08183 P-glycoprotein 1, Human 1500 0.23 Functional ≤ 10μM
    MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 10000 0.19 Functional ≤ 10μM
    MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 7400 0.20 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 398.107171 0.25 Functional ≤ 10μM
    Z50038 Z50038 Plasmodium Yoelii Yoelii 0.873 0.35 Functional ≤ 10μM
    CAC1B_HUMAN Q00975 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Human 416 0.25 Functional ≤ 10μM
    CAC1G_HUMAN O43497 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Human 1340 0.23 Functional ≤ 10μM
    CAC1H_HUMAN O95180 Voltage-gated T-type Calcium Channel Alpha-1H Subunit, Human 130 0.27 Functional ≤ 10μM
    CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 130 0.27 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) 5.56 14.86 -54.6 2 6 1 69 496.647 12 ↓

    Analogs

    597290
    597290
    607849
    607849

    Draw Identity 99% 90% 80% 70%

    Popular Name: Encainide Encainide

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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) 4.46 11.11 -48.47 2 4 1 43 353.486 6 ↓

    Analogs

    4213101
    4213101
    597290
    597290

    Draw Identity 99% 90% 80% 70%

    Popular Name: Encainide Encainide

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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) 4.46 1.53 -49.51 2 4 1 42 353.486 6 ↓

    Analogs

    8830624
    8830624
    33884202
    33884202
    1909
    1909

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pergolide Mesylate Pergolide Mesylate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 50 0.46 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
    DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.32 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 Functional ≤ 10μM
    DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 50 0.46 Binding ≤ 1μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 70 0.46 Binding ≤ 1μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 70 0.46 Binding ≤ 1μM
    DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 50 0.46 Binding ≤ 1μM
    DRD3_RAT P19020 Dopamine D3 Receptor, Rat 70 0.46 Binding ≤ 1μM
    DRD4_RAT P30729 Dopamine D4 Receptor, Rat 70 0.46 Binding ≤ 1μM
    DRD5_RAT P25115 Dopamine D5 Receptor, Rat 70 0.46 Binding ≤ 1μM
    DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 50 0.46 Binding ≤ 10μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 70 0.46 Binding ≤ 10μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 70 0.46 Binding ≤ 10μM
    DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 50 0.46 Binding ≤ 10μM
    DRD3_RAT P19020 Dopamine D3 Receptor, Rat 70 0.46 Binding ≤ 10μM
    DRD4_RAT P30729 Dopamine D4 Receptor, Rat 70 0.46 Binding ≤ 10μM
    DRD5_RAT P25115 Dopamine D5 Receptor, Rat 70 0.46 Binding ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.34 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 0.1 0.64 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) 3.97 11.27 -39.66 2 2 1 20 315.506 4 ↓
    Hi High (pH 8-9.5) 3.97 9.08 -5.67 1 2 0 19 314.498 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nefazodone Hydrochloride Nefazodone Hydrochloride

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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 6 0.35 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 570 0.26 Binding ≤ 10μM
    SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 360 0.27 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 137 0.29 Binding ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8000 0.22 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 360 0.27 Binding ≤ 1μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 570 0.26 Binding ≤ 1μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 360 0.27 Binding ≤ 1μM
    5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 5.8 0.35 Binding ≤ 1μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 137 0.29 Binding ≤ 1μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 200 0.28 Binding ≤ 1μM
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 360 0.27 Binding ≤ 10μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 2380 0.24 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 570 0.26 Binding ≤ 10μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 360 0.27 Binding ≤ 10μM
    5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 5.8 0.35 Binding ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 137 0.29 Binding ≤ 10μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 200 0.28 Binding ≤ 10μM
    Z50466 Z50466 Trypanosoma Cruzi 8000 0.22 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) 4.06 14.82 -48.69 1 7 1 57 471.025 10 ↓
    Mid Mid (pH 6-8) 4.06 12.61 -18.23 0 7 0 56 470.017 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: trilostane trilostane

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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) 2.56 4.2 -11.31 1 4 0 74 329.44 0 ↓

    Analogs

    531272
    531272

    Draw Identity 99% 90% 80% 70%

    Popular Name: SIBUTRAMINE HYDROCHLORIDE SIBUTRAMINE HYDROCHLORIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8000 0.38 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50466 Z50466 Trypanosoma Cruzi 8000 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) 5.00 10.53 -34.64 1 1 1 4 280.863 5 ↓

    Analogs

    4759
    4759

    Draw Identity 99% 90% 80% 70%

    Popular Name: SIBUTRAMINE HYDROCHLORIDE SIBUTRAMINE HYDROCHLORIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8000 0.38 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50466 Z50466 Trypanosoma Cruzi 8000 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) 5.00 10.74 -33.26 1 1 1 4 280.863 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: tegaserod tegaserod

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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) 2.33 5.57 -58.62 6 6 1 95 302.402 9 ↓
    Mid Mid (pH 6-8) 2.33 5.67 -20.15 5 6 0 93 301.394 9 ↓
    Lo Low (pH 4.5-6) 2.33 6.02 -105.65 7 6 2 96 303.41 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Alosetron Alosetron

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3162 0.35 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5490 0.33 Binding ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
    CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
    CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.32 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 600 0.40 ADME/T ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 0.5 0.59 Binding ≤ 1μM
    KCNH2_HUMAN Q12809 HERG, Human 2300 0.36 Binding ≤ 10μM
    5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 0.5 0.59 Binding ≤ 10μM
    CP1A2_HUMAN P05177 Cytochrome P450 1A2, Human 10000 0.32 ADME/T ≤ 10μM
    CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 10000 0.32 ADME/T ≤ 10μM
    CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 10000 0.32 ADME/T ≤ 10μM
    CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 10000 0.32 ADME/T ≤ 10μM
    CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 10000 0.32 ADME/T ≤ 10μM
    CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 600 0.40 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) 1.25 8.94 -44.5 2 5 1 55 295.366 2 ↓
    Ref Reference (pH 7) 1.25 8.94 -43.84 2 5 1 55 295.366 2 ↓
    Mid Mid (pH 6-8) 1.25 8.47 -18.57 1 5 0 54 294.358 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Phenformin Hydrochloride Phenformin Hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 0 0.00 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50425 Z50425 Plasmodium Falciparum 0.1 0.93 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) 0.43 5.93 -7.01 7 5 0 100 206.273 6 ↓
    Ref Reference (pH 7) 0.17 4.94 -28.01 7 5 1 104 206.273 4 ↓
    Hi High (pH 8-9.5) 0.43 5.35 -6.17 6 5 0 98 205.265 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: WIN-32784 WIN-32784

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.26 2.45 -48.8 3 6 1 89 462.566 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: WIN-32784 WIN-32784

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.26 2.37 -48.02 3 6 1 89 462.566 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sulfalene Sulfalene

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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) 0.38 -1.72 -51.3 2 7 -1 109 279.301 4 ↓
    Mid Mid (pH 6-8) 0.38 -1.22 -13.36 3 7 0 107 280.309 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Astemizole Astemizole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.26 Binding ≤ 10μM
    FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
    HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 8220 0.21 Binding ≤ 10μM
    PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.26 Binding ≤ 10μM
    SSR5-1-E Somatostatin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 4070 0.22 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.27 Functional ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.24 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3300 0.23 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 734 0.25 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 8000 0.21 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 6500 0.21 Functional ≤ 10μM
    Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.33 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1 0.37 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 400 0.26 Binding ≤ 1μM
    KCNH2_HUMAN Q12809 HERG, Human 0.9 0.37 Binding ≤ 1μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3 0.35 Binding ≤ 1μM
    FNTB_BOVIN P49355 Protein Farnesyltransferase Beta Subunit, Bovin 2 0.36 Binding ≤ 1μM
    FNTA_BOVIN P29702 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin 2 0.36 Binding ≤ 1μM
    PGTB1_HUMAN P53609 Geranylgeranyl Transferase Type I Beta Subunit, Human 400 0.26 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 0.9 0.37 Binding ≤ 10μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3 0.35 Binding ≤ 10μM
    FNTB_BOVIN P49355 Protein Farnesyltransferase Beta Subunit, Bovin 2 0.36 Binding ≤ 10μM
    FNTA_BOVIN P29702 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin 2 0.36 Binding ≤ 10μM
    SSR5_HUMAN P35346 Somatostatin Receptor 5, Human 4070 0.22 Binding ≤ 10μM
    Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 10 0.33 Functional ≤ 10μM
    Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 0.9 0.37 Functional ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 0.9 0.37 Functional ≤ 10μM
    Z50594 Z50594 Mus Musculus 3300 0.23 Functional ≤ 10μM
    MDR1_HUMAN P08183 P-glycoprotein 1, Human 1300 0.24 Functional ≤ 10μM
    MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 1700 0.24 Functional ≤ 10μM
    MDR3_MOUSE P21447 P-glycoprotein 3, Mouse 1300 0.24 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 734 0.25 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 6500 0.21 Functional ≤ 10μM
    CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 3300 0.23 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) 5.71 17.29 -53.86 2 5 1 44 459.589 8 ↓
    Mid Mid (pH 6-8) 5.71 17.71 -105.8 3 5 2 45 460.597 8 ↓

    Analogs

    4215367
    4215367

    Draw Identity 99% 90% 80% 70%

    Popular Name: cisapride cisapride

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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 4470 0.23 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4470 0.23 Binding ≤ 10μM
    5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4470 0.23 Binding ≤ 10μM
    5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4470 0.23 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.36 Binding ≤ 10μM
    5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
    5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 152 0.30 Binding ≤ 10μM
    5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 95 0.31 Binding ≤ 10μM
    5HT3C-1-E Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 152 0.30 Binding ≤ 10μM
    5HT3D-1-E Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 152 0.30 Binding ≤ 10μM
    5HT3E-1-E Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 152 0.30 Binding ≤ 10μM
    5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.33 Binding ≤ 10μM
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.33 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.33 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.33 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4500 0.23 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4500 0.23 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4500 0.23 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 227 0.29 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 7400 0.22 Binding ≤ 10μM
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.25 Functional ≤ 10μM
    5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.32 Functional ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.36 Functional ≤ 10μM
    DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 680 0.27 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 110 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z104304 Z104304 Adrenergic Receptor Alpha-1 110 0.30 Binding ≤ 1μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 30 0.33 Binding ≤ 1μM
    ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 30 0.33 Binding ≤ 1μM
    ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 30 0.33 Binding ≤ 1μM
    ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 30 0.33 Binding ≤ 1μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 30 0.33 Binding ≤ 1μM
    DRD1_PIG P50130 Dopamine D1 Receptor, Pig 227 0.29 Binding ≤ 1μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 227 0.29 Binding ≤ 1μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 227 0.29 Binding ≤ 1μM
    KCNH2_HUMAN Q12809 HERG, Human 10 0.35 Binding ≤ 1μM
    5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 6.1 0.36 Binding ≤ 1μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 6.1 0.36 Binding ≤ 1μM
    5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 7.2 0.36 Binding ≤ 1μM
    5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 6.1 0.36 Binding ≤ 1μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 6.1 0.36 Binding ≤ 1μM
    5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 6.1 0.36 Binding ≤ 1μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 6.1 0.36 Binding ≤ 1μM
    5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 134 0.30 Binding ≤ 1μM
    5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 134 0.30 Binding ≤ 1μM
    5HT3A_CAVPO O70212 Serotonin 3a (5-HT3a) Receptor, Guinea Pig 134 0.30 Binding ≤ 1μM
    5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 134 0.30 Binding ≤ 1μM
    5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 134 0.30 Binding ≤ 1μM
    5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 152 0.30 Binding ≤ 1μM
    5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 152 0.30 Binding ≤ 1μM
    5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 152 0.30 Binding ≤ 1μM
    5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 14.3 0.34 Binding ≤ 1μM
    5HT4R_CAVPO O70528 Serotonin 4 (5-HT4) Receptor, Guinea Pig 17 0.34 Binding ≤ 1μM
    Z104304 Z104304 Adrenergic Receptor Alpha-1 110 0.30 Binding ≤ 10μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 30 0.33 Binding ≤ 10μM
    ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 30 0.33 Binding ≤ 10μM
    ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 30 0.33 Binding ≤ 10μM
    ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 30 0.33 Binding ≤ 10μM
    ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 4500 0.23 Binding ≤ 10μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 30 0.33 Binding ≤ 10μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 4500 0.23 Binding ≤ 10μM
    ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 4500 0.23 Binding ≤ 10μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 4500 0.23 Binding ≤ 10μM
    ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 4500 0.23 Binding ≤ 10μM
    DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 1700 0.25 Binding ≤ 10μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 1700 0.25 Binding ≤ 10μM
    DRD1_PIG P50130 Dopamine D1 Receptor, Pig 1700 0.25 Binding ≤ 10μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 227 0.29 Binding ≤ 10μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 227 0.29 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 10 0.35 Binding ≤ 10μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 4470 0.23 Binding ≤ 10μM
    5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 4470 0.23 Binding ≤ 10μM
    5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 4470 0.23 Binding ≤ 10μM
    5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 4470 0.23 Binding ≤ 10μM
    5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 7.2 0.36 Binding ≤ 10μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 6.1 0.36 Binding ≤ 10μM
    5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 6.1 0.36 Binding ≤ 10μM
    5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 6.1 0.36 Binding ≤ 10μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 6.1 0.36 Binding ≤ 10μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 6.1 0.36 Binding ≤ 10μM
    5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 6.1 0.36 Binding ≤ 10μM
    5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 134 0.30 Binding ≤ 10μM
    5HT3A_CAVPO O70212 Serotonin 3a (5-HT3a) Receptor, Guinea Pig 134 0.30 Binding ≤ 10μM
    5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 134 0.30 Binding ≤ 10μM
    5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 134 0.30 Binding ≤ 10μM
    5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 134 0.30 Binding ≤ 10μM
    5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 152 0.30 Binding ≤ 10μM
    5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 152 0.30 Binding ≤ 10μM
    5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 152 0.30 Binding ≤ 10μM
    5HT4R_CAVPO O70528 Serotonin 4 (5-HT4) Receptor, Guinea Pig 17 0.34 Binding ≤ 10μM
    5HT4R_HUMAN Q13639 Serotonin 4 (5-HT4) Receptor, Human 14.3 0.34 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 6.5 0.36 Functional ≤ 10μM
    5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 1500 0.25 Functional ≤ 10μM
    5HT4R_RAT Q62758 Serotonin 4 (5-HT4) Receptor, Rat 54.7 0.32 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) 3.99 8.67 -54.72 4 7 1 87 466.961 9 ↓

    Analogs

    294
    294

    Draw Identity 99% 90% 80% 70%

    Popular Name: Fenfluramine Fenfluramine

    Find On: PubMed — Wikipedia — Google

    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) 3.48 7.69 -38.85 2 1 1 17 232.269 5 ↓

    Analogs

    1612
    1612

    Draw Identity 99% 90% 80% 70%

    Popular Name: Fenfluramine Fenfluramine

    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) 3.48 7.61 -39.24 2 1 1 17 232.269 5 ↓

    Analogs

    8101062
    8101062
    9831786
    9831786
    9831787
    9831787

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cerivastatin sodium Cerivastatin sodium

    Find On: PubMed — Wikipedia — Google

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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 10 0.34 Binding ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other Other 7 0.35 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    HMDH_RAT P51639 HMG-CoA Reductase, Rat 2.8 0.36 Binding ≤ 1μM
    HMDH_HUMAN P04035 HMG-CoA Reductase, Human 10 0.34 Binding ≤ 1μM
    HMDH_RAT P51639 HMG-CoA Reductase, Rat 2.8 0.36 Binding ≤ 10μM
    HMDH_HUMAN P04035 HMG-CoA Reductase, Human 10 0.34 Binding ≤ 10μM
    Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 1.7 0.37 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) 4.45 9.79 -51.62 2 6 -1 103 458.55 11 ↓
    Lo Low (pH 4.5-6) 4.45 10.19 -65.02 3 6 0 104 459.558 11 ↓

    Analogs

    5851655
    5851655
    5851780
    5851780
    5851784
    5851784
    597536
    597536

    Draw Identity 99% 90% 80% 70%

    Popular Name: Remoxipride Remoxipride

    Find On: PubMed — Wikipedia — Google

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1570 0.37 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4603 0.34 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1570 0.37 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1570 0.37 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 55 0.46 Binding ≤ 10μM
    DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.57 Functional ≤ 10μM
    DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 1570 0.37 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 873 0.39 Binding ≤ 1μM
    SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 55 0.46 Binding ≤ 1μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 1570 0.37 Binding ≤ 10μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 873 0.39 Binding ≤ 10μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1400 0.37 Binding ≤ 10μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 4603 0.34 Binding ≤ 10μM
    DRD3_RAT P19020 Dopamine D3 Receptor, Rat 1570 0.37 Binding ≤ 10μM
    DRD4_RAT P30729 Dopamine D4 Receptor, Rat 1570 0.37 Binding ≤ 10μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 3872 0.34 Binding ≤ 10μM
    DRD5_RAT P25115 Dopamine D5 Receptor, Rat 1570 0.37 Binding ≤ 10μM
    SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 55 0.46 Binding ≤ 10μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1.20226443 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) 2.71 6.61 -41.71 2 5 1 52 372.283 6 ↓

    Analogs

    157545
    157545
    157548
    157548
    2009381
    2009381
    2009382
    2009382
    2009383
    2009383

    Draw Identity 99% 90% 80% 70%

    Popular Name: PPA PPA

    Find On: PubMed — Wikipedia — Google

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.33 0.86 -42.61 4 2 1 48 152.217 2 ↓
    Hi High (pH 8-9.5) 0.33 0.53 -3.25 3 2 0 46 151.209 2 ↓

    Analogs

    587541
    587541

    Draw Identity 99% 90% 80% 70%

    Popular Name: Grepafloxacin Grepafloxacin

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4300 0.29 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2_HUMAN Q12809 HERG, Human 4300 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) 2.17 10.27 -99.09 2 6 0 82 359.401 3 ↓
    Mid Mid (pH 6-8) -1.42 8.46 -83.99 3 6 1 85 360.409 2 ↓

    Analogs

    967787
    967787

    Draw Identity 99% 90% 80% 70%

    Popular Name: Grepafloxacin Grepafloxacin

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4300 0.29 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2_HUMAN Q12809 HERG, Human 4300 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) 2.17 10.27 -104.27 2 6 0 82 359.401 3 ↓
    Mid Mid (pH 6-8) -1.42 8.43 -82.75 3 6 1 85 360.409 2 ↓

    Analogs

    3929426
    3929426

    Draw Identity 99% 90% 80% 70%

    Popular Name: Terfenadine Terfenadine

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 2900 0.22 Binding ≤ 10μM
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 2340 0.23 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2340 0.23 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2340 0.23 Binding ≤ 10μM
    CP2J2-1-E Cytochrome P450 2J2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8100 0.20 Binding ≤ 10μM
    HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 94 0.28 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6700 0.21 Binding ≤ 10μM
    HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 563 0.25 Functional ≤ 10μM
    KCNH2-2-E HERG (cluster #2 Of 2), Eukaryotic Eukaryotes 204 0.27 Functional ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.23 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 320 0.26 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.21 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 4950 0.21 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2_HUMAN Q12809 HERG, Human 128.824955 0.28 Binding ≤ 1μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 295 0.26 Binding ≤ 1μM
    ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2340 0.23 Binding ≤ 10μM
    ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 2340 0.23 Binding ≤ 10μM
    ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 2340 0.23 Binding ≤ 10μM
    CP2J2_HUMAN P51589 Cytochrome P450 2J2, Human 8100 0.20 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 128.824955 0.28 Binding ≤ 10μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 295 0.26 Binding ≤ 10μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 2900 0.22 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 204 0.27 Functional ≤ 10μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 563 0.25 Functional ≤ 10μM
    Z50594 Z50594 Mus Musculus 3960 0.22 Functional ≤ 10μM
    MDR1_HUMAN P08183 P-glycoprotein 1, Human 1100 0.24 Functional ≤ 10μM
    MDR1_MOUSE P06795 P-glycoprotein 1, Mouse 2000 0.23 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 1995.26231 0.23 Functional ≤ 10μM
    CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 320 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) 6.17 14.49 -42.25 3 3 1 45 472.693 9 ↓

    Analogs

    38141475
    38141475
    8214628
    8214628

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nonoxynol-9 Nonoxynol-9

    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) 4.12 11.13 -18.22 1 10 0 103 616.833 35 ↓

    Analogs

    32265516
    32265516
    34458035
    34458035
    39124488
    39124488

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,4-Dihydro-2-methyl-4-oxo-3-o-tolylquinazoline 3,4-Dihydro-2-methyl-4-oxo-3-o-t…

    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) 3.03 9.24 -10.71 0 3 0 35 250.301 1 ↓

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