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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: N-(2-fluorophenyl)-6,7-dimethoxy-quinazolin-4-amine N-(2-fluorophenyl)-6,7-dimethoxy…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 32 0.48 Binding ≤ 10μM
    VGFR2-2-E Vascular Endothelial Growth Factor Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2700 0.35 Binding ≤ 10μM
    EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 179 0.43 Functional ≤ 10μM
    Z100492-1-O MCF10 (Normal Breast Epithelial Cells) (cluster #1 Of 1), Other Other 179 0.43 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1950 0.36 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 32.2 0.48 Binding ≤ 1μM
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 32.2 0.48 Binding ≤ 10μM
    VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 2700 0.35 Binding ≤ 10μM
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 12.8 0.50 Functional ≤ 10μM
    Z100492 Z100492 MCF10 (Normal Breast Epithelial Cells) 179 0.43 Functional ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1950 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) 3.39 1.53 -8.82 1 5 0 56 299.305 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Compound56 Compound56

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    F16P1-1-E Fructose-1,6-bisphosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.34 Binding ≤ 10μM
    EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 78 0.41 Functional ≤ 10μM
    ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 215 0.39 Functional ≤ 10μM
    ERBB4-1-E Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.43 Functional ≤ 10μM
    Z100492-1-O MCF10 (Normal Breast Epithelial Cells) (cluster #1 Of 1), Other Other 78 0.41 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1695 0.34 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.41 0.55 Binding ≤ 1μM
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.41 0.55 Binding ≤ 10μM
    F16P1_HUMAN P09467 Fructose-1,6-bisphosphatase, Human 1700 0.34 Binding ≤ 10μM
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 3.2 0.50 Functional ≤ 10μM
    Z100492 Z100492 MCF10 (Normal Breast Epithelial Cells) 78 0.41 Functional ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1695 0.34 Functional ≤ 10μM
    ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 215 0.39 Functional ≤ 10μM
    ERBB4_HUMAN Q15303 Receptor Protein-tyrosine Kinase ErbB-4, Human 50 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) 4.81 -0.15 -10.09 1 5 0 56 388.265 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine N-(3-Bromophenyl)-6,7-dimethoxyq…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.48 Binding ≤ 10μM
    EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
    EPHB2-1-E Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 8100 0.32 Binding ≤ 10μM
    ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
    F16P1-1-E Fructose-1,6-bisphosphatase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 8100 0.32 Binding ≤ 10μM
    MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.33 Binding ≤ 10μM
    MK12-2-E MAP Kinase P38 Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 6300 0.33 Binding ≤ 10μM
    MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.33 Binding ≤ 10μM
    MK14-3-E MAP Kinase P38 Alpha (cluster #3 Of 3), Eukaryotic Eukaryotes 6300 0.33 Binding ≤ 10μM
    MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 630 0.39 Binding ≤ 10μM
    SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.37 Binding ≤ 10μM
    VGFR2-2-E Vascular Endothelial Growth Factor Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1489 0.37 Binding ≤ 10μM
    EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.53 Functional ≤ 10μM
    ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 143 0.44 Functional ≤ 10μM
    ERBB4-1-E Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.47 Functional ≤ 10μM
    Z100492-1-O MCF10 (Normal Breast Epithelial Cells) (cluster #1 Of 1), Other Other 211 0.42 Functional ≤ 10μM
    Z100731-1-O Bcap37 (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 8900 0.32 Functional ≤ 10μM
    Z103205-3-O A431 (cluster #3 Of 4), Other Other 4400 0.34 Functional ≤ 10μM
    Z80037-1-O Balb/MK (cluster #1 Of 1), Other Other 200 0.43 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4700 0.34 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 8900 0.32 Functional ≤ 10μM
    Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 820 0.39 Functional ≤ 10μM
    Z80852-3-O A-431 (Epidermoid Carcinoma Cells) (cluster #3 Of 3), Other Other 8310 0.32 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.66 0.58 Binding ≤ 1μM
    F16P1_HUMAN P09467 Fructose-1,6-bisphosphatase, Human 1000 0.38 Binding ≤ 1μM
    MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 630 0.39 Binding ≤ 1μM
    ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 70 0.46 Binding ≤ 1μM
    ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 30 0.48 Binding ≤ 1μM
    EPHB2_HUMAN P29323 Ephrin Type-B Receptor 2, Human 8100 0.32 Binding ≤ 10μM
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.66 0.58 Binding ≤ 10μM
    F16P1_HUMAN P09467 Fructose-1,6-bisphosphatase, Human 1000 0.38 Binding ≤ 10μM
    MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 6300 0.33 Binding ≤ 10μM
    MK11_HUMAN Q15759 MAP Kinase P38 Beta, Human 6300 0.33 Binding ≤ 10μM
    MK13_HUMAN O15264 MAP Kinase P38 Delta, Human 6300 0.33 Binding ≤ 10μM
    MK12_HUMAN P53778 MAP Kinase P38 Gamma, Human 6300 0.33 Binding ≤ 10μM
    MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 630 0.39 Binding ≤ 10μM
    ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 70 0.46 Binding ≤ 10μM
    ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 30 0.48 Binding ≤ 10μM
    LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 8100 0.32 Binding ≤ 10μM
    SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1400 0.37 Binding ≤ 10μM
    VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1489 0.37 Binding ≤ 10μM
    Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 1520 0.37 Functional ≤ 10μM
    Z103205 Z103205 A431 4400 0.34 Functional ≤ 10μM
    Z80037 Z80037 Balb/MK 200 0.43 Functional ≤ 10μM
    Z100731 Z100731 Bcap37 (Breast Carcinoma Cells) 8900 0.32 Functional ≤ 10μM
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 2.6 0.55 Functional ≤ 10μM
    Z100492 Z100492 MCF10 (Normal Breast Epithelial Cells) 211 0.42 Functional ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1613 0.37 Functional ≤ 10μM
    Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 8900 0.32 Functional ≤ 10μM
    ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 143 0.44 Functional ≤ 10μM
    ERBB4_HUMAN Q15303 Receptor Protein-tyrosine Kinase ErbB-4, Human 49 0.47 Functional ≤ 10μM
    Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 820 0.39 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 8.59 -10.58 1 5 0 56 360.211 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-fluorobenzyl)-6,7-dimethoxy-4-quinazolinamine N-(4-fluorobenzyl)-6,7-dimethoxy…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 48 0.45 Binding ≤ 10μM
    EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 489 0.38 Functional ≤ 10μM
    Z100492-1-O MCF10 (Normal Breast Epithelial Cells) (cluster #1 Of 1), Other Other 489 0.38 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 47.7 0.45 Binding ≤ 1μM
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 47.7 0.45 Binding ≤ 10μM
    EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 10.9 0.48 Functional ≤ 10μM
    Z100492 Z100492 MCF10 (Normal Breast Epithelial Cells) 489 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) 2.70 7.84 -9.82 1 5 0 56 313.332 5 ↓
    Lo Low (pH 4.5-6) 2.70 8.31 -35.71 2 5 1 58 314.34 5 ↓

    Analogs

    4554508
    4554508
    4554509
    4554509
    4554510
    4554510
    4554511
    4554511
    1169
    1169

    Draw Identity 99% 90% 80% 70%

    Popular Name: Potassium clavulanate Potassium clavulanate

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    A0ZX81-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 1720 0.58 Binding ≤ 10μM
    A1E3K9-1-B Beta-lactamase SCO-1 (cluster #1 Of 1), Bacterial Bacteria 70 0.72 Binding ≤ 10μM
    A4KCT8-1-B Gil1 (cluster #1 Of 1), Bacterial Bacteria 9 0.80 Binding ≤ 10μM
    A8RR46-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 85 0.71 Binding ≤ 10μM
    AMPC-5-B Beta-lactamase (cluster #5 Of 6), Bacterial Bacteria 800 0.61 Binding ≤ 10μM
    BLA1-1-B Beta-lactamase L1 (cluster #1 Of 3), Bacterial Bacteria 170 0.68 Binding ≤ 10μM
    BLAC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 80 0.71 Binding ≤ 10μM
    BLAT-3-B Beta-lactamase TEM (cluster #3 Of 4), Bacterial Bacteria 800 0.61 Binding ≤ 10μM
    BLO1-1-B Beta-lactamase OXA-1 (cluster #1 Of 1), Bacterial Bacteria 3200 0.55 Binding ≤ 10μM
    D1MIX9-1-B Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial Bacteria 100 0.70 Binding ≤ 10μM
    Q2XPY6-1-B Extended-spectrum Beta-lactamase CTX-M-53 (cluster #1 Of 1), Bacterial Bacteria 10 0.80 Binding ≤ 10μM
    Q4TVR4-1-B Beta-lactamase SHV-55 (cluster #1 Of 1), Bacterial Bacteria 20 0.77 Binding ≤ 10μM
    Q50H31-1-B Class D Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 2000 0.57 Binding ≤ 10μM
    Q6GWS8-1-B Beta-lactamase TEM-125 (cluster #1 Of 1), Bacterial Bacteria 8600 0.51 Binding ≤ 10μM
    Q9EXV5-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 9 0.80 Binding ≤ 10μM
    BLAT-1-B Beta-lactamase TEM (cluster #1 Of 1), Bacterial Bacteria 60 0.72 Functional ≤ 10μM
    Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 40 0.74 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AMPC_ECOLI P00811 Beta-lactamase, Ecoli 15 0.78 Binding ≤ 1μM
    BLAC_STAAU P00807 Beta-lactamase, Staau 80 0.71 Binding ≤ 1μM
    A8RR46_BACCS A8RR46 Beta-lactamase, Baccs 85 0.71 Binding ≤ 1μM
    Q9EXV5_ECOLX Q9EXV5 Beta-lactamase, Ecolx 9 0.80 Binding ≤ 1μM
    AMPC_PSEAE P24735 Beta-lactamase, Pseae 800 0.61 Binding ≤ 1μM
    D1MIX9_PSEAI D1MIX9 Beta-lactamase GES-13, Pseai 100 0.70 Binding ≤ 1μM
    A1E3K9_ECOLX A1E3K9 Beta-lactamase SCO-1, Ecolx 70 0.72 Binding ≤ 1μM
    BLA1_KLEPN P0AD64 Beta-lactamase SHV-1, Klepn 170 0.68 Binding ≤ 1μM
    BLA1_ECOLX P0AD63 Beta-lactamase SHV-1, Ecolx 28 0.76 Binding ≤ 1μM
    Q4TVR4_KLEPN Q4TVR4 Beta-lactamase SHV-55, Klepn 20 0.77 Binding ≤ 1μM
    BLAT_ECOLX P62593 Beta-lactamase TEM, Ecolx 170 0.68 Binding ≤ 1μM
    Q2XPY6_SALET Q2XPY6 Extended-spectrum Beta-lactamase CTX-M-53, Salet 10 0.80 Binding ≤ 1μM
    A4KCT8_9ENTR A4KCT8 Gil1, 9entr 9 0.80 Binding ≤ 1μM
    A0ZX81_KLEPN A0ZX81 Beta-lactamase, Klepn 1720 0.58 Binding ≤ 10μM
    AMPC_PSEAE P24735 Beta-lactamase, Pseae 800 0.61 Binding ≤ 10μM
    AMPC_ECOLI P00811 Beta-lactamase, Ecoli 15 0.78 Binding ≤ 10μM
    Q9EXV5_ECOLX Q9EXV5 Beta-lactamase, Ecolx 9 0.80 Binding ≤ 10μM
    BLAC_STAAU P00807 Beta-lactamase, Staau 80 0.71 Binding ≤ 10μM
    A8RR46_BACCS A8RR46 Beta-lactamase, Baccs 85 0.71 Binding ≤ 10μM
    D1MIX9_PSEAI D1MIX9 Beta-lactamase GES-13, Pseai 100 0.70 Binding ≤ 10μM
    BLO1_ECOLX P13661 Beta-lactamase OXA-1, Ecolx 3200 0.55 Binding ≤ 10μM
    A1E3K9_ECOLX A1E3K9 Beta-lactamase SCO-1, Ecolx 70 0.72 Binding ≤ 10μM
    BLA1_KLEPN P0AD64 Beta-lactamase SHV-1, Klepn 170 0.68 Binding ≤ 10μM
    BLA1_ECOLX P0AD63 Beta-lactamase SHV-1, Ecolx 28 0.76 Binding ≤ 10μM
    Q4TVR4_KLEPN Q4TVR4 Beta-lactamase SHV-55, Klepn 20 0.77 Binding ≤ 10μM
    BLAT_ECOLX P62593 Beta-lactamase TEM, Ecolx 170 0.68 Binding ≤ 10μM
    Q6GWS8_ECOLX Q6GWS8 Beta-lactamase TEM-125, Ecolx 8600 0.51 Binding ≤ 10μM
    Q50H31_BRAPL Q50H31 Class D Beta-lactamase, Brapl 2000 0.57 Binding ≤ 10μM
    Q2XPY6_SALET Q2XPY6 Extended-spectrum Beta-lactamase CTX-M-53, Salet 10 0.80 Binding ≤ 10μM
    A4KCT8_9ENTR A4KCT8 Gil1, 9entr 9 0.80 Binding ≤ 10μM
    BLAT_ECOLX P62593 Beta-lactamase TEM, Ecolx 60 0.72 Functional ≤ 10μM
    Z50212 Z50212 Escherichia Coli 40 0.74 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) -2.42 -3.38 -49.41 1 6 -1 90 198.154 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(1-adamantylamino)-1-pyrrolidin-1-yl-ethanone 2-(1-adamantylamino)-1-pyrrolidi…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 7000 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.78 7.12 -37.96 2 3 1 37 263.405 3 ↓

    Analogs

    6398
    6398

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile 4-(5,6,7,8-Tetrahydroimidazo[1,5…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.66 Binding ≤ 10μM
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.61 Binding ≤ 10μM
    C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.74 Binding ≤ 10μM
    C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 171 0.56 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 52 0.60 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 680 0.51 Binding ≤ 10μM
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.49 Functional ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.51 Functional ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.62 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 600 0.51 Functional ≤ 10μM
    Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 119 0.57 Binding ≤ 1μM
    C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1.6 0.72 Binding ≤ 1μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 680 0.51 Binding ≤ 1μM
    C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 119 0.57 Binding ≤ 10μM
    C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1.6 0.72 Binding ≤ 10μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 680 0.51 Binding ≤ 10μM
    Z50740 Z50740 Cricetinae Gen. Sp. 0.1 0.82 Functional ≤ 10μM
    C11B1_RAT P15393 Cytochrome P450 11B1, Rat 1000 0.49 Functional ≤ 10μM
    C11B2_RAT P30099 Cytochrome P450 11B2, Rat 600 0.51 Functional ≤ 10μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 0.1 0.82 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 1000 0.49 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) 2.15 9.77 -36.47 1 3 1 43 224.287 1 ↓

    Analogs

    5765073
    5765073
    4533914
    4533914
    4533915
    4533915

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[5-(aminomethyl)-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione 1-[5-(aminomethyl)-4-hydroxy-tet…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KITH_RAT P27158 Thymidine Kinase, Rat 2400 0.46 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) -2.00 -7.6 -58.4 5 7 1 111 242.255 2 ↓

    Analogs

    4533914
    4533914
    4533915
    4533915
    5765073
    5765073

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[5-(aminomethyl)-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione 1-[5-(aminomethyl)-4-hydroxy-tet…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KITH_RAT P27158 Thymidine Kinase, Rat 2400 0.46 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) -2.00 -8.04 -58.77 5 7 1 111 242.255 2 ↓

    Analogs

    4533917
    4533917
    5765073
    5765073
    4533914
    4533914
    57195
    57195

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[5-(aminomethyl)-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione 1-[5-(aminomethyl)-4-hydroxy-tet…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KITH_RAT P27158 Thymidine Kinase, Rat 2400 0.46 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) -2.00 -7.88 -56.77 5 7 1 111 242.255 2 ↓

    Analogs

    4533915
    4533915
    4533917
    4533917
    5765073
    5765073
    57195
    57195

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[5-(aminomethyl)-4-hydroxy-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione 1-[5-(aminomethyl)-4-hydroxy-tet…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KITH_RAT P27158 Thymidine Kinase, Rat 2400 0.46 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) -2.00 -7.75 -56.36 5 7 1 111 242.255 2 ↓

    Analogs

    34384937
    34384937
    34434918
    34434918
    34981563
    34981563
    36450823
    36450823
    36677877
    36677877

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011848 DNC011848

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 249 0.54 Binding ≤ 10μM
    5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3290 0.45 Binding ≤ 10μM
    5HT2B-3-E Serotonin 2b (5-HT2b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 3290 0.45 Binding ≤ 10μM
    5HT2C-3-E Serotonin 2c (5-HT2c) Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 3290 0.45 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 249 0.54 Binding ≤ 1μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 249 0.54 Binding ≤ 10μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 3290 0.45 Binding ≤ 10μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 3290 0.45 Binding ≤ 10μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 3290 0.45 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) 2.82 -0.24 -34.77 1 3 1 16 235.351 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lidoflazine Lidoflazine

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 16 0.30 Binding ≤ 10μM
    S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4954 0.21 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 77 0.28 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 77 0.28 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 77 0.28 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 77 0.28 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 2400 0.22 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    S29A1_HUMAN Q99808 Equilibrative Nucleoside Transporter 1, Human 279.9 0.25 Binding ≤ 1μM
    KCNH2_HUMAN Q12809 HERG, Human 15.8489319 0.30 Binding ≤ 1μM
    SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 77 0.28 Binding ≤ 1μM
    SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 77 0.28 Binding ≤ 1μM
    SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 77 0.28 Binding ≤ 1μM
    SCN8A_RAT O88420 Sodium Channel Protein Type VIII Alpha Subunit, Rat 77 0.28 Binding ≤ 1μM
    S29A1_HUMAN Q99808 Equilibrative Nucleoside Transporter 1, Human 279.9 0.25 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 15.8489319 0.30 Binding ≤ 10μM
    SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 77 0.28 Binding ≤ 10μM
    SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 77 0.28 Binding ≤ 10μM
    SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 77 0.28 Binding ≤ 10μM
    SCN8A_RAT O88420 Sodium Channel Protein Type VIII Alpha Subunit, Rat 77 0.28 Binding ≤ 10μM
    SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 2400 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) 5.33 15.19 -49.33 2 4 1 37 492.634 9 ↓
    Hi High (pH 8-9.5) 5.33 12.89 -12.84 1 4 0 36 491.626 9 ↓
    Hi High (pH 8-9.5) 2.13 8.03 -14.25 1 4 0 45 231.299 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dantrolene sodium Dantrolene sodium

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q28953-1-E Ryanodine Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
    RYR1-1-E Ryanodine Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
    RYR3-1-E Ryanodine Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    RYR1_PIG P16960 Ryanodine Receptor 1, Pig 210 0.41 Binding ≤ 1μM
    Q28953_PIG Q28953 Ryanodine Receptor 2, Pig 210 0.41 Binding ≤ 1μM
    RYR3_HUMAN Q15413 Ryanodine Receptor 3, Human 210 0.41 Binding ≤ 1μM
    RYR1_PIG P16960 Ryanodine Receptor 1, Pig 1500 0.35 Binding ≤ 10μM
    Q28953_PIG Q28953 Ryanodine Receptor 2, Pig 1500 0.35 Binding ≤ 10μM
    RYR3_HUMAN Q15413 Ryanodine Receptor 3, Human 1500 0.35 Binding ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 10000 0.30 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.75 4.42 -23.48 1 9 0 121 314.257 4 ↓
    Mid Mid (pH 6-8) 1.93 1.83 -52.95 0 9 -1 127 313.249 4 ↓

    Analogs

    11680893
    11680893
    11680896
    11680896
    537882
    537882

    Draw Identity 99% 90% 80% 70%

    Popular Name: LASOFOXIFENE LASOFOXIFENE

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 11 0.36 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 24 0.34 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 24 0.34 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 0 0.00 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2 0.39 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 11.1 0.36 Binding ≤ 1μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1.3 0.40 Binding ≤ 1μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.8 0.39 Binding ≤ 1μM
    ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 11.1 0.36 Binding ≤ 1μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1.3 0.40 Binding ≤ 10μM
    ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 11.1 0.36 Binding ≤ 10μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.8 0.39 Binding ≤ 10μM
    ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 11.1 0.36 Binding ≤ 10μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.45 Functional ≤ 10μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.45 Functional ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.45 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) 6.07 0.19 -37.23 2 3 1 33 414.569 6 ↓

    Analogs

    537882
    537882
    3918428
    3918428

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lasofoxifene Lasofoxifene

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.5 0.42 Binding ≤ 1μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.21 0.40 Binding ≤ 1μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.5 0.42 Binding ≤ 10μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.21 0.40 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) 6.07 0.28 -36.68 2 3 1 34 414.569 6 ↓

    Analogs

    11680896
    11680896
    537882
    537882
    3918428
    3918428

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lasofoxifene Lasofoxifene

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 4 0.38 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 24 0.34 Binding ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2 0.39 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 9.75 0.36 Binding ≤ 1μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 3.1 0.38 Binding ≤ 1μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 13 0.36 Binding ≤ 1μM
    ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 9.75 0.36 Binding ≤ 1μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 3.1 0.38 Binding ≤ 10μM
    ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 9.75 0.36 Binding ≤ 10μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 13 0.36 Binding ≤ 10μM
    ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 9.75 0.36 Binding ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.1 0.45 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) 6.07 0.28 -36.71 2 3 1 34 414.569 6 ↓

    Analogs

    3918428
    3918428
    11680893
    11680893
    11680896
    11680896

    Draw Identity 99% 90% 80% 70%

    Popular Name: Lasofoxifene Lasofoxifene

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 270 0.30 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 270 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 270 0.30 Binding ≤ 1μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.5 0.42 Binding ≤ 1μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.21 0.40 Binding ≤ 1μM
    ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 270 0.30 Binding ≤ 1μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.5 0.42 Binding ≤ 10μM
    ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 270 0.30 Binding ≤ 10μM
    ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.21 0.40 Binding ≤ 10μM
    ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 270 0.30 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) 6.07 0.19 -36.52 2 3 1 33 414.569 6 ↓

    Analogs

    44407283
    44407283
    44407286
    44407286

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-1-(1-pentylindol-3-yl)propan-2-amine (2S)-1-(1-pentylindol-3-yl)propa…

    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 2400 0.44 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.54 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 100 0.54 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.54 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 100 0.54 Binding ≤ 1μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 100 0.54 Binding ≤ 1μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 100 0.54 Binding ≤ 1μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2400 0.44 Binding ≤ 10μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 100 0.54 Binding ≤ 10μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 100 0.54 Binding ≤ 10μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 100 0.54 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) 3.48 8.87 -44.51 3 2 1 33 245.39 6 ↓

    Analogs

    44407283
    44407283
    44407286
    44407286

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-1-(1-pentylindol-3-yl)propan-2-amine (2R)-1-(1-pentylindol-3-yl)propa…

    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 2400 0.44 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.54 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 100 0.54 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.54 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 100 0.54 Binding ≤ 1μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 100 0.54 Binding ≤ 1μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 100 0.54 Binding ≤ 1μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2400 0.44 Binding ≤ 10μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 100 0.54 Binding ≤ 10μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 100 0.54 Binding ≤ 10μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 100 0.54 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) 3.48 8.94 -39.39 3 2 1 33 245.39 6 ↓

    Analogs

    57278
    57278

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dobutamine hydrochloride Dobutamine hydrochloride

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4350 0.34 Binding ≤ 10μM
    CAH13-6-E Carbonic Anhydrase XIII (cluster #6 Of 7), Eukaryotic Eukaryotes 9530 0.32 Binding ≤ 10μM
    CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 390 0.41 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 480 0.40 Binding ≤ 10μM
    CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 7400 0.33 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8980 0.32 Binding ≤ 10μM
    CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 730 0.39 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 890 0.39 Binding ≤ 10μM
    CAH6-4-E Carbonic Anhydrase VI (cluster #4 Of 8), Eukaryotic Eukaryotes 9470 0.32 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4300 0.34 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 9820 0.32 Binding ≤ 10μM
    Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 4 0.53 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.32 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 470 0.40 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 390 0.41 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 480 0.40 Binding ≤ 1μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 730 0.39 Binding ≤ 1μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 890 0.39 Binding ≤ 1μM
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 390 0.41 Binding ≤ 10μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1920 0.36 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 480 0.40 Binding ≤ 10μM
    CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 7400 0.33 Binding ≤ 10μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 8980 0.32 Binding ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 9820 0.32 Binding ≤ 10μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 730 0.39 Binding ≤ 10μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 890 0.39 Binding ≤ 10μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 9470 0.32 Binding ≤ 10μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 4300 0.34 Binding ≤ 10μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4350 0.34 Binding ≤ 10μM
    CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 9530 0.32 Binding ≤ 10μM
    Z50512 Z50512 Cavia Porcellus 150 0.43 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 10000 0.32 Functional ≤ 10μM
    Z50038 Z50038 Plasmodium Yoelii Yoelii 3.7 0.54 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.11 3.38 -54.79 5 4 1 77 302.394 7 ↓

    Analogs

    3911
    3911

    Draw Identity 99% 90% 80% 70%

    Popular Name: Dobutamine hydrochloride Dobutamine hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4350 0.34 Binding ≤ 10μM
    CAH13-6-E Carbonic Anhydrase XIII (cluster #6 Of 7), Eukaryotic Eukaryotes 9530 0.32 Binding ≤ 10μM
    CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 390 0.41 Binding ≤ 10μM
    CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 480 0.40 Binding ≤ 10μM
    CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 7400 0.33 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8980 0.32 Binding ≤ 10μM
    CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 730 0.39 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 890 0.39 Binding ≤ 10μM
    CAH6-4-E Carbonic Anhydrase VI (cluster #4 Of 8), Eukaryotic Eukaryotes 9470 0.32 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4300 0.34 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 9820 0.32 Binding ≤ 10μM
    Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 4 0.53 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.32 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 470 0.40 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 390 0.41 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 480 0.40 Binding ≤ 1μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 730 0.39 Binding ≤ 1μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 890 0.39 Binding ≤ 1μM
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 390 0.41 Binding ≤ 10μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1920 0.36 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 480 0.40 Binding ≤ 10μM
    CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 7400 0.33 Binding ≤ 10μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 8980 0.32 Binding ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 9820 0.32 Binding ≤ 10μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 730 0.39 Binding ≤ 10μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 890 0.39 Binding ≤ 10μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 9470 0.32 Binding ≤ 10μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 4300 0.34 Binding ≤ 10μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4350 0.34 Binding ≤ 10μM
    CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 9530 0.32 Binding ≤ 10μM
    Z50512 Z50512 Cavia Porcellus 150 0.43 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 10000 0.32 Functional ≤ 10μM
    Z50038 Z50038 Plasmodium Yoelii Yoelii 3.7 0.54 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.11 3.38 -54.72 5 4 1 77 302.394 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CNS-1102 CNS-1102

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-4-E Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 2540 0.34 Binding ≤ 10μM
    Z104302-7-O Glutamate NMDA Receptor (cluster #7 Of 7), Other Other 36 0.45 Binding ≤ 10μM
    Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 1000 0.37 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z104302 Z104302 Glutamate NMDA Receptor 29 0.46 Binding ≤ 1μM
    Z104302 Z104302 Glutamate NMDA Receptor 29 0.46 Binding ≤ 10μM
    SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 2535 0.34 Binding ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 1000 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) 5.24 12.3 -25.65 3 3 1 41 304.417 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Voglibose Voglibose

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MGA-1-E Maltase-glucoamylase (cluster #1 Of 3), Eukaryotic Eukaryotes 15 0.61 Binding ≤ 10μM
    SUIS-1-E Sucrase-isomaltase (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    MGA_HUMAN O43451 Maltase-glucoamylase, Human 15 0.61 Binding ≤ 1μM
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 4.6 0.65 Binding ≤ 1μM
    MGA_HUMAN O43451 Maltase-glucoamylase, Human 15 0.61 Binding ≤ 10μM
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 4.6 0.65 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) -3.98 -15.71 -34.21 9 8 1 158 268.286 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Voglibose Voglibose

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MGA-1-E Maltase-glucoamylase (cluster #1 Of 3), Eukaryotic Eukaryotes 15 0.61 Binding ≤ 10μM
    SUIS-1-E Sucrase-isomaltase (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.65 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    MGA_HUMAN O43451 Maltase-glucoamylase, Human 15 0.61 Binding ≤ 1μM
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 4.6 0.65 Binding ≤ 1μM
    MGA_HUMAN O43451 Maltase-glucoamylase, Human 15 0.61 Binding ≤ 10μM
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 4.6 0.65 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) -3.98 -15.06 -35.68 9 8 1 158 268.286 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Zoledronic Acid Zoledronic Acid

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FPPS-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 86 0.62 Binding ≤ 10μM
    GGPPS-1-E Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.49 Binding ≤ 10μM
    Q0GKD7-1-E Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.61 Binding ≤ 10μM
    ISPA-1-B Geranyltranstransferase (cluster #1 Of 1), Bacterial Bacteria 1100 0.52 Binding ≤ 10μM
    GGPPS-1-F Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Fungal Fungi 660 0.54 Binding ≤ 10μM
    Z50472-3-O Toxoplasma Gondii (cluster #3 Of 4), Other Other 790 0.53 Functional ≤ 10μM
    Z50594-2-O Mus Musculus (cluster #2 Of 9), Other Other 34 0.65 Functional ≤ 10μM
    Z50759-2-O Dictyostelium Discoideum (cluster #2 Of 2), Other Other 2900 0.48 Functional ≤ 10μM
    Z80954-2-O HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other Other 8300 0.44 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    FPPS_HUMAN P14324 Farnesyl Diphosphate Synthase, Human 0.1 0.88 Binding ≤ 1μM
    Q0GKD7_LEIDO Q0GKD7 Farnesyl Pyrophosphate Synthase, Leido 11 0.70 Binding ≤ 1μM
    GGPPS_YEAST Q12051 Geranylgeranyl Pyrophosphate Synthase, Yeast 260 0.58 Binding ≤ 1μM
    FPPS_HUMAN P14324 Farnesyl Diphosphate Synthase, Human 0.1 0.88 Binding ≤ 10μM
    Q0GKD7_LEIDO Q0GKD7 Farnesyl Pyrophosphate Synthase, Leido 11 0.70 Binding ≤ 10μM
    GGPPS_YEAST Q12051 Geranylgeranyl Pyrophosphate Synthase, Yeast 260 0.58 Binding ≤ 10μM
    GGPPS_HUMAN O95749 Geranylgeranyl Pyrophosphate Synthetase, Human 2700 0.49 Binding ≤ 10μM
    ISPA_ECOLI P22939 Geranyltranstransferase, Ecoli 1100 0.52 Binding ≤ 10μM
    Z50759 Z50759 Dictyostelium Discoideum 2900 0.48 Functional ≤ 10μM
    Z80954 Z80954 HFF (Foreskin Fibroblasts) 7800 0.45 Functional ≤ 10μM
    Z50594 Z50594 Mus Musculus 2 0.76 Functional ≤ 10μM
    Z50472 Z50472 Toxoplasma Gondii 790 0.53 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -3.12 -2.4 -165.36 3 9 -2 163 270.074 4 ↓
    Hi High (pH 8-9.5) -3.12 -1.74 -366.18 1 9 -4 164 268.058 4 ↓
    Mid Mid (pH 6-8) -3.12 -3.45 -71.58 4 9 -1 160 271.082 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC014862 DNC014862

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 390 0.41 Binding ≤ 10μM
    CSK2B-1-E Casein Kinase II Beta (cluster #1 Of 3), Eukaryotic Eukaryotes 390 0.41 Binding ≤ 10μM
    DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.32 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 170 0.43 Binding ≤ 1μM
    CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 390 0.41 Binding ≤ 1μM
    CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 170 0.43 Binding ≤ 10μM
    CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 390 0.41 Binding ≤ 10μM
    DYR1A_HUMAN Q13627 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human 8000 0.32 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) 3.20 7.23 -133.03 0 5 -2 80 290.278 2 ↓
    Lo Low (pH 4.5-6) 3.20 6.12 -69.86 1 5 -1 78 291.286 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Risedronate sodium Risedronate sodium

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FPPS-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.58 Binding ≤ 10μM
    Q0GKD7-1-E Farnesyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.56 Binding ≤ 10μM
    Q197X6-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.59 Binding ≤ 10μM
    Q8WS26-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.62 Binding ≤ 10μM
    Z50418-6-O Trypanosoma Brucei (cluster #6 Of 6), Other Other 8600 0.42 Functional ≤ 10μM
    Z50425-17-O Plasmodium Falciparum (cluster #17 Of 22), Other Other 1400 0.48 Functional ≤ 10μM
    Z50459-5-O Leishmania Donovani (cluster #5 Of 8), Other Other 2300 0.46 Functional ≤ 10μM
    Z50472-3-O Toxoplasma Gondii (cluster #3 Of 4), Other Other 490 0.52 Functional ≤ 10μM
    Z50594-2-O Mus Musculus (cluster #2 Of 9), Other Other 300 0.54 Functional ≤ 10μM
    Z50725-4-O Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other Other 8600 0.42 Functional ≤ 10μM
    Z50759-2-O Dictyostelium Discoideum (cluster #2 Of 2), Other Other 3000 0.45 Functional ≤ 10μM
    Z80954-2-O HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other Other 2400 0.46 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q8WS26_TRYCR Q8WS26 Farnesyl Diphosphate Synthase, Trycr 27 0.62 Binding ≤ 1μM
    Q197X6_TOXGO Q197X6 Farnesyl Diphosphate Synthase, Toxgo 74 0.59 Binding ≤ 1μM
    FPPS_HUMAN P14324 Farnesyl Diphosphate Synthase, Human 0.36 0.78 Binding ≤ 1μM
    Q0GKD7_LEIDO Q0GKD7 Farnesyl Pyrophosphate Synthase, Leido 17 0.64 Binding ≤ 1μM
    FPPS_HUMAN P14324 Farnesyl Diphosphate Synthase, Human 0.36 0.78 Binding ≤ 10μM
    Q8WS26_TRYCR Q8WS26 Farnesyl Diphosphate Synthase, Trycr 27 0.62 Binding ≤ 10μM
    Q197X6_TOXGO Q197X6 Farnesyl Diphosphate Synthase, Toxgo 74 0.59 Binding ≤ 10μM
    Q0GKD7_LEIDO Q0GKD7 Farnesyl Pyrophosphate Synthase, Leido 17 0.64 Binding ≤ 10μM
    Z50759 Z50759 Dictyostelium Discoideum 3000 0.45 Functional ≤ 10μM
    Z80954 Z80954 HFF (Foreskin Fibroblasts) 2400 0.46 Functional ≤ 10μM
    Z50459 Z50459 Leishmania Donovani 2300 0.46 Functional ≤ 10μM
    Z50594 Z50594 Mus Musculus 300 0.54 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 1400 0.48 Functional ≤ 10μM
    Z50472 Z50472 Toxoplasma Gondii 2400 0.46 Functional ≤ 10μM
    Z50418 Z50418 Trypanosoma Brucei 8600 0.42 Functional ≤ 10μM
    Z50725 Z50725 Trypanosoma Brucei Rhodesiense 4120 0.44 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) -2.23 -3.55 -231.08 2 8 -3 157 280.089 4 ↓
    Hi High (pH 8-9.5) -2.23 -2.31 -381.96 1 8 -4 159 279.081 4 ↓
    Mid Mid (pH 6-8) -2.23 -4.53 -107.38 3 8 -2 154 281.097 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003652 DNC003652

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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 249 0.54 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 249 0.54 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 520 0.52 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.41 Functional ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 1140 0.49 Binding ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 4900 0.44 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 396 0.53 Binding ≤ 1μM
    DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 119 0.57 Binding ≤ 1μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 119 0.57 Binding ≤ 1μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 249 0.54 Binding ≤ 1μM
    SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 520 0.52 Binding ≤ 1μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 119 0.57 Binding ≤ 10μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1140 0.49 Binding ≤ 10μM
    DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 119 0.57 Binding ≤ 10μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 249 0.54 Binding ≤ 10μM
    SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 2200 0.47 Binding ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 10000 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) 3.42 9.88 -41.85 1 2 1 28 229.347 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(4-methylthiazol-2-yl)methyl]guanidine 2-[(4-methylthiazol-2-yl)methyl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT3B-3-E Serotonin 3b (5-HT3b) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 116 0.88 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    5HT3B_MOUSE Q9JHJ5 Serotonin 3b (5-HT3b) Receptor, Mouse 116 0.88 Binding ≤ 1μM
    5HT3B_MOUSE Q9JHJ5 Serotonin 3b (5-HT3b) Receptor, Mouse 116 0.88 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) -0.67 1.5 -32.73 5 4 1 79 171.249 2 ↓
    Ref Reference (pH 7) -0.54 1.45 -33.39 5 4 1 77 171.249 3 ↓

    Analogs

    5157081
    5157081

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,2S,3S,4R,5R)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (1R,2S,3S,4R,5R)-5-amino-1-(hydr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MGA-1-E Maltase-glucoamylase (cluster #1 Of 3), Eukaryotic Eukaryotes 2200 0.61 Binding ≤ 10μM
    SUIS-1-E Sucrase-isomaltase (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.79 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 49 0.79 Binding ≤ 1μM
    MGA_HUMAN O43451 Maltase-glucoamylase, Human 2200 0.61 Binding ≤ 10μM
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 49 0.79 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) -3.61 -10.86 -37.53 8 6 1 129 194.207 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,2S,3S,4R,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (1R,2S,3S,4R,5S)-5-amino-1-(hydr…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MGA-1-E Maltase-glucoamylase (cluster #1 Of 3), Eukaryotic Eukaryotes 2200 0.61 Binding ≤ 10μM
    SUIS-1-E Sucrase-isomaltase (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.79 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 49 0.79 Binding ≤ 1μM
    MGA_HUMAN O43451 Maltase-glucoamylase, Human 2200 0.61 Binding ≤ 10μM
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 49 0.79 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) -3.61 -11.71 -41.66 8 6 1 129 194.207 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,2S,3S,4S,5R)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (1R,2S,3S,4S,5R)-5-amino-1-(hydr…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MGA-1-E Maltase-glucoamylase (cluster #1 Of 3), Eukaryotic Eukaryotes 2200 0.61 Binding ≤ 10μM
    SUIS-1-E Sucrase-isomaltase (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.79 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 49 0.79 Binding ≤ 1μM
    MGA_HUMAN O43451 Maltase-glucoamylase, Human 2200 0.61 Binding ≤ 10μM
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 49 0.79 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) -3.61 -10.09 -46.87 8 6 1 129 194.207 1 ↓
    Hi High (pH 8-9.5) -3.61 -10.47 -6.02 7 6 0 127 193.199 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R,2S,3S,4S,5S)-5-amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol (1R,2S,3S,4S,5S)-5-amino-1-(hydr…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MGA-1-E Maltase-glucoamylase (cluster #1 Of 3), Eukaryotic Eukaryotes 2200 0.61 Binding ≤ 10μM
    SUIS-1-E Sucrase-isomaltase (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.79 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 49 0.79 Binding ≤ 1μM
    MGA_HUMAN O43451 Maltase-glucoamylase, Human 2200 0.61 Binding ≤ 10μM
    SUIS_HUMAN P14410 Sucrase-isomaltase, Human 49 0.79 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) -3.61 -10.55 -43.17 8 6 1 129 194.207 1 ↓
    Hi High (pH 8-9.5) -3.61 -11.15 -5.8 7 6 0 127 193.199 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-(pyrrolidin-1-yl)ethoxy)-6-chloropyridazine 3-(2-(pyrrolidin-1-yl)ethoxy)-6-…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z104290-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 1300 0.55 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 1300 0.55 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) 2.04 3.79 -37.59 1 4 1 39 228.703 4 ↓
    Hi High (pH 8-9.5) 2.04 1.24 -5.87 0 4 0 38 227.695 4 ↓

    Analogs

    34026476
    34026476
    34026477
    34026477

    Draw Identity 99% 90% 80% 70%

    Popular Name: Atrasentan Atrasentan

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
    EDNRB-1-E Endothelin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.24 Binding ≤ 10μM
    EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    EDNRB-1-E Endothelin Receptor ET-B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 0.1 0.38 Binding ≤ 1μM
    EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 0.1 0.38 Binding ≤ 1μM
    EDNRB_PIG P35463 Endothelin Receptor ET-B, Pig 110 0.26 Binding ≤ 1μM
    EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 515 0.24 Binding ≤ 1μM
    EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 0.1 0.38 Binding ≤ 10μM
    EDNRA_HUMAN P25101 Endothelin Receptor ET-A, Human 0.1 0.38 Binding ≤ 10μM
    EDNRB_HUMAN P24530 Endothelin Receptor ET-B, Human 515 0.24 Binding ≤ 10μM
    EDNRB_PIG P35463 Endothelin Receptor ET-B, Pig 110 0.26 Binding ≤ 10μM
    EDNRA_RAT P26684 Endothelin Receptor ET-A, Rat 0.1 0.38 Functional ≤ 10μM
    EDNRB_RAT P21451 Endothelin Receptor ET-B, Rat 0.1 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) 5.64 1.68 -51.98 1 8 0 92 510.631 12 ↓

    Analogs

    13513942
    13513942
    13513943
    13513943
    13513944
    13513944
    13513946
    13513946
    4228235
    4228235

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,6,7,8-tetrahydrofolic acid 5,6,7,8-tetrahydrofolic acid

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    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 60 0.32 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 300 0.29 Binding ≤ 1μM
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 300 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) -2.00 -10.32 -128.76 7 13 -2 217 443.42 9 ↓

    Analogs

    4228237
    4228237
    13513942
    13513942
    13513943
    13513943
    13513944
    13513944
    13513946
    13513946

    Draw Identity 99% 90% 80% 70%

    Popular Name: tetrahydrofolic acid tetrahydrofolic acid

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    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 60 0.32 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 300 0.29 Binding ≤ 1μM
    DYR_HUMAN P00374 Dihydrofolate Reductase, Human 300 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) -2.00 -10.22 -128.69 7 13 -2 217 443.42 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LY-333531 LY-333531

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AAK1-1-E Adaptor-associated Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 960 0.24 Binding ≤ 10μM
    AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
    AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.22 Binding ≤ 10μM
    BMP2K-1-E BMP-2-inducible Protein Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.25 Binding ≤ 10μM
    CDK16-1-E Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.20 Binding ≤ 10μM
    CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 540 0.25 Binding ≤ 10μM
    CLK1-1-E Dual Specificty Protein Kinase CLK1 (cluster #1 Of 2), Eukaryotic Eukaryotes 910 0.24 Binding ≤ 10μM
    CLK2-1-E Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic Eukaryotes 420 0.26 Binding ≤ 10μM
    CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 8300 0.20 Binding ≤ 10μM
    CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 3600 0.22 Binding ≤ 10μM
    CSK22-1-E Casein Kinase II Alpha (prime) (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.22 Binding ≤ 10μM
    CTRO-1-E Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
    DAPK1-1-E Death-associated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 970 0.24 Binding ≤ 10μM
    DAPK2-1-E Death-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.22 Binding ≤ 10μM
    DAPK3-1-E Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.24 Binding ≤ 10μM
    DMPK-1-E Myotonin-protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.26 Binding ≤ 10μM
    DYR1B-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.21 Binding ≤ 10μM
    FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.21 Binding ≤ 10μM
    FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.24 Binding ≤ 10μM
    GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.24 Binding ≤ 10μM
    GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 2600 0.22 Binding ≤ 10μM
    HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.22 Binding ≤ 10μM
    JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 420 0.26 Binding ≤ 10μM
    KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 5400 0.21 Binding ≤ 10μM
    KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 3200 0.22 Binding ≤ 10μM
    KCC1A-1-E CaM Kinase I Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.21 Binding ≤ 10μM
    KCC1D-1-E CaM Kinase I Delta (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.22 Binding ≤ 10μM
    KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 9600 0.20 Binding ≤ 10μM
    KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 6200 0.21 Binding ≤ 10μM
    KCC2D-1-E CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 6200 0.21 Binding ≤ 10μM
    KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 7800 0.20 Binding ≤ 10μM
    KCC4-1-E CaM Kinase IV (cluster #1 Of 1), Eukaryotic Eukaryotes 6200 0.21 Binding ≤ 10μM
    KGP2-1-E CGMP-dependent Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.22 Binding ≤ 10μM
    KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 920 0.24 Binding ≤ 10μM
    KKCC1-1-E CaM-kinase Kinase Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.21 Binding ≤ 10μM
    KKCC2-1-E CaM-kinase Kinase Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.22 Binding ≤ 10μM
    KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 360 0.26 Binding ≤ 10μM
    KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 320 0.26 Binding ≤ 10μM
    KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    KPCD2-1-E Serine/threonine-protein Kinase D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.24 Binding ≤ 10μM
    KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 600 0.25 Binding ≤ 10μM
    KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 320 0.26 Binding ≤ 10μM
    KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 320 0.26 Binding ≤ 10μM
    KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 320 0.26 Binding ≤ 10μM
    KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 320 0.26 Binding ≤ 10μM
    KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.26 Binding ≤ 10μM
    KS6A2-1-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 280 0.26 Binding ≤ 10μM
    KS6A3-1-E Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.22 Binding ≤ 10μM
    KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 6100 0.21 Binding ≤ 10μM
    KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.23 Binding ≤ 10μM
    KS6A6-1-E Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.23 Binding ≤ 10μM
    LATS1-1-E Serine/threonine-protein Kinase LATS1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.22 Binding ≤ 10μM
    LATS2-1-E Serine/threonine-protein Kinase LATS2 (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.25 Binding ≤ 10μM
    LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.24 Binding ≤ 10μM
    M3K9-1-E Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
    M4K1-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.22 Binding ≤ 10μM
    M4K3-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 8400 0.20 Binding ≤ 10μM
    M4K5-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 8400 0.20 Binding ≤ 10μM
    MARK2-1-E MAP/microtubule Affinity-regulating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.23 Binding ≤ 10μM
    MK15-1-E Mitogen-activated Protein Kinase 15 (cluster #1 Of 1), Eukaryotic Eukaryotes 88 0.28 Binding ≤ 10μM
    MP2K4-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.24 Binding ≤ 10μM
    MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.26 Binding ≤ 10μM
    NUAK1-1-E NUAK Family SNF1-like Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.23 Binding ≤ 10μM
    NUAK2-1-E NUAK Family SNF1-like Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.26 Binding ≤ 10μM
    PDPK1-1-E 3-phosphoinositide Dependent Protein Kinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.25 Binding ≤ 10μM
    PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.21 Binding ≤ 10μM
    PHKG1-1-E Phosphorylase Kinase Gamma Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3700 0.22 Binding ≤ 10μM
    PI42B-1-E Phosphatidylinositol-5-phosphate 4-kinase Type-2 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 830 0.24 Binding ≤ 10μM
    PI51A-1-E Phosphatidylinositol-4-phosphate 5-kinase Type-1 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 690 0.25 Binding ≤ 10μM
    PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.29 Binding ≤ 10μM
    PIM2-1-E Serine/threonine-protein Kinase PIM2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.23 Binding ≤ 10μM
    PIM3-1-E Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
    PKN1-1-E Protein Kinase N1 (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.26 Binding ≤ 10μM
    PKN2-1-E Protein Kinase N2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
    PLK4-1-E Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.21 Binding ≤ 10μM
    RIOK1-1-E Serine/threonine-protein Kinase RIO1 (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.24 Binding ≤ 10μM
    SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 940 0.24 Binding ≤ 10μM
    STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.26 Binding ≤ 10μM
    STK3-1-E Serine/threonine-protein Kinase MST2 (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.28 Binding ≤ 10μM
    STK33-1-E Serine/threonine-protein Kinase 33 (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.22 Binding ≤ 10μM
    STK4-1-E Serine/threonine-protein Kinase MST1 (cluster #1 Of 2), Eukaryotic Eukaryotes 220 0.27 Binding ≤ 10μM
    TNIK-1-E TRAF2- And NCK-interacting Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.21 Binding ≤ 10μM
    Z100405-1-O MV4-11 (Myeloid Leukemia Cells) (cluster #1 Of 1), Other Other 1500 0.23 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PDPK1_HUMAN O15530 3-phosphoinositide Dependent Protein Kinase-1, Human 700 0.25 Binding ≤ 1μM
    AAK1_HUMAN Q2M2I8 Adaptor-associated Kinase, Human 900 0.24 Binding ≤ 1μM
    BMP2K_HUMAN Q9NSY1 BMP-2-inducible Protein Kinase, Human 430 0.25 Binding ≤ 1μM
    DAPK1_HUMAN P53355 Death-associated Protein Kinase 1, Human 970 0.24 Binding ≤ 1μM
    MP2K4_HUMAN P45985 Dual Specificity Mitogen-activated Protein Kinase Kinase 4, Human 930 0.24 Binding ≤ 1μM
    CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 420 0.26 Binding ≤ 1μM
    CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 910 0.24 Binding ≤ 1μM
    MK15_HUMAN Q8TD08 Mitogen-activated Protein Kinase 15, Human 88 0.28 Binding ≤ 1μM
    MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 290 0.26 Binding ≤ 1μM
    DMPK_HUMAN Q09013 Myotonin-protein Kinase, Human 280 0.26 Binding ≤ 1μM
    NUAK2_HUMAN Q9H093 NUAK Family SNF1-like Kinase 2, Human 320 0.26 Binding ≤ 1μM
    PI51A_HUMAN Q99755 Phosphatidylinositol-4-phosphate 5-kinase Type-1 Alpha, Human 690 0.25 Binding ≤ 1μM
    PI42B_HUMAN P78356 Phosphatidylinositol-5-phosphate 4-kinase Type-2 Beta, Human 830 0.24 Binding ≤ 1μM
    KPCA_RAT P05696 Protein Kinase C Alpha, Rat 320 0.26 Binding ≤ 1μM
    KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 360 0.26 Binding ≤ 1μM
    KPCB_HUMAN P05771 Protein Kinase C Beta, Human 4.7 0.33 Binding ≤ 1μM
    KPCB_RAT P68403 Protein Kinase C Beta, Rat 320 0.26 Binding ≤ 1μM
    KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 250 0.26 Binding ≤ 1μM
    KPCD_RAT P09215 Protein Kinase C Delta, Rat 320 0.26 Binding ≤ 1μM
    KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 600 0.25 Binding ≤ 1μM
    KPCE_RAT P09216 Protein Kinase C Epsilon, Rat 320 0.26 Binding ≤ 1μM
    KPCL_HUMAN P24723 Protein Kinase C Eta, Human 52 0.29 Binding ≤ 1μM
    KPCL_RAT Q64617 Protein Kinase C Eta, Rat 320 0.26 Binding ≤ 1μM
    KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 300 0.26 Binding ≤ 1μM
    KPCG_RAT P63319 Protein Kinase C Gamma, Rat 320 0.26 Binding ≤ 1μM
    KPCT_RAT Q9WTQ0 Protein Kinase C Theta, Rat 320 0.26 Binding ≤ 1μM
    KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 2.5 0.34 Binding ≤ 1μM
    KPCZ_RAT P09217 Protein Kinase C Zeta, Rat 320 0.26 Binding ≤ 1μM
    PKN1_HUMAN Q16512 Protein Kinase N1, Human 350 0.26 Binding ≤ 1μM
    KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 400 0.26 Binding ≤ 1μM
    KS6A2_HUMAN Q15349 Ribosomal Protein S6 Kinase Alpha 2, Human 280 0.26 Binding ≤ 1μM
    STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 280 0.26 Binding ≤ 1μM
    SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 400 0.26 Binding ≤ 1μM
    CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 540 0.25 Binding ≤ 1μM
    KPCD2_HUMAN Q9BZL6 Serine/threonine-protein Kinase D2, Human 890 0.24 Binding ≤ 1μM
    LATS2_HUMAN Q9NRM7 Serine/threonine-protein Kinase LATS2, Human 640 0.25 Binding ≤ 1μM
    STK4_HUMAN Q13043 Serine/threonine-protein Kinase MST1, Human 220 0.27 Binding ≤ 1μM
    STK3_HUMAN Q13188 Serine/threonine-protein Kinase MST2, Human 960 0.24 Binding ≤ 1μM
    STK3_MOUSE Q9JI10 Serine/threonine-protein Kinase MST2, Mouse 90 0.28 Binding ≤ 1μM
    PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 200 0.27 Binding ≤ 1μM
    PIM2_HUMAN Q9P1W9 Serine/threonine-protein Kinase PIM2, Human 130 0.28 Binding ≤ 1μM
    PIM3_HUMAN Q86V86 Serine/threonine-protein Kinase PIM3, Human 12 0.32 Binding ≤ 1μM
    PLK4_HUMAN O00444 Serine/threonine-protein Kinase PLK4, Human 370 0.26 Binding ≤ 1μM
    RIOK1_HUMAN Q9BRS2 Serine/threonine-protein Kinase RIO1, Human 810 0.24 Binding ≤ 1μM
    KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 380 0.26 Binding ≤ 1μM
    JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 420 0.26 Binding ≤ 1μM
    FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 130 0.28 Binding ≤ 1μM
    PDPK1_HUMAN O15530 3-phosphoinositide Dependent Protein Kinase-1, Human 700 0.25 Binding ≤ 10μM
    AAK1_HUMAN Q2M2I8 Adaptor-associated Kinase, Human 900 0.24 Binding ≤ 10μM
    BMP2K_HUMAN Q9NSY1 BMP-2-inducible Protein Kinase, Human 2500 0.22 Binding ≤ 10μM
    KCC1A_HUMAN Q14012 CaM Kinase I Alpha, Human 6200 0.21 Binding ≤ 10μM
    KCC1D_HUMAN Q8IU85 CaM Kinase I Delta, Human 2600 0.22 Binding ≤ 10μM
    KCC2A_HUMAN Q9UQM7 CaM Kinase II Alpha, Human 6200 0.21 Binding ≤ 10μM
    KCC2B_HUMAN Q13554 CaM Kinase II Beta, Human 6200 0.21 Binding ≤ 10μM
    KCC2D_HUMAN Q13557 CaM Kinase II Delta, Human 6200 0.21 Binding ≤ 10μM
    KCC2G_HUMAN Q13555 CaM Kinase II Gamma, Human 6200 0.21 Binding ≤ 10μM
    KCC4_HUMAN Q16566 CaM Kinase IV, Human 6200 0.21 Binding ≤ 10μM
    KKCC1_HUMAN Q8N5S9 CaM-kinase Kinase Alpha, Human 1500 0.23 Binding ≤ 10μM
    KKCC2_HUMAN Q96RR4 CaM-kinase Kinase Beta, Human 1100 0.24 Binding ≤ 10μM
    KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 5400 0.21 Binding ≤ 10μM
    KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 3200 0.22 Binding ≤ 10μM
    CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 3600 0.22 Binding ≤ 10μM
    CSK22_HUMAN P19784 Casein Kinase II Alpha (prime), Human 3400 0.22 Binding ≤ 10μM
    KGP2_HUMAN Q13237 CGMP-dependent Protein Kinase 2, Human 3100 0.22 Binding ≤ 10μM
    CTRO_HUMAN O14578 Citron Rho-interacting Kinase, Human 1400 0.23 Binding ≤ 10μM
    DAPK1_HUMAN P53355 Death-associated Protein Kinase 1, Human 970 0.24 Binding ≤ 10μM
    DAPK2_HUMAN Q9UIK4 Death-associated Protein Kinase 2, Human 2600 0.22 Binding ≤ 10μM
    DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 1300 0.24 Binding ≤ 10μM
    MP2K4_HUMAN P45985 Dual Specificity Mitogen-activated Protein Kinase Kinase 4, Human 930 0.24 Binding ≤ 10μM
    CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 420 0.26 Binding ≤ 10μM
    CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 1900 0.23 Binding ≤ 10μM
    DYR1B_HUMAN Q9Y463 Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B, Human 5400 0.21 Binding ≤ 10μM
    CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 910 0.24 Binding ≤ 10μM
    FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 5100 0.21 Binding ≤ 10μM
    GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 2600 0.22 Binding ≤ 10μM
    MARK2_HUMAN Q7KZI7 MAP/microtubule Affinity-regulating Kinase 2, Human 2300 0.23 Binding ≤ 10μM
    MK15_HUMAN Q8TD08 Mitogen-activated Protein Kinase 15, Human 88 0.28 Binding ≤ 10μM
    M3K9_HUMAN P80192 Mitogen-activated Protein Kinase Kinase Kinase 9, Human 1400 0.23 Binding ≤ 10μM
    M4K1_HUMAN Q92918 Mitogen-activated Protein Kinase Kinase Kinase Kinase 1, Human 2600 0.22 Binding ≤ 10μM
    M4K3_HUMAN Q8IVH8 Mitogen-activated Protein Kinase Kinase Kinase Kinase 3, Human 8400 0.20 Binding ≤ 10μM
    M4K5_HUMAN Q9Y4K4 Mitogen-activated Protein Kinase Kinase Kinase Kinase 5, Human 8400 0.20 Binding ≤ 10μM
    MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 290 0.26 Binding ≤ 10μM
    DMPK_HUMAN Q09013 Myotonin-protein Kinase, Human 280 0.26 Binding ≤ 10μM
    NUAK1_HUMAN O60285 NUAK Family SNF1-like Kinase 1, Human 1800 0.23 Binding ≤ 10μM
    NUAK2_HUMAN Q9H093 NUAK Family SNF1-like Kinase 2, Human 320 0.26 Binding ≤ 10μM
    PI51A_HUMAN Q99755 Phosphatidylinositol-4-phosphate 5-kinase Type-1 Alpha, Human 690 0.25 Binding ≤ 10μM
    PI42B_HUMAN P78356 Phosphatidylinositol-5-phosphate 4-kinase Type-2 Beta, Human 830 0.24 Binding ≤ 10μM
    PHKG1_HUMAN Q16816 Phosphorylase Kinase Gamma Subunit 1, Human 2700 0.22 Binding ≤ 10μM
    PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 7000 0.21 Binding ≤ 10μM
    KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 360 0.26 Binding ≤ 10μM
    KPCA_RAT P05696 Protein Kinase C Alpha, Rat 320 0.26 Binding ≤ 10μM
    KPCB_RAT P68403 Protein Kinase C Beta, Rat 320 0.26 Binding ≤ 10μM
    KPCB_HUMAN P05771 Protein Kinase C Beta, Human 4.7 0.33 Binding ≤ 10μM
    KPCD_RAT P09215 Protein Kinase C Delta, Rat 320 0.26 Binding ≤ 10μM
    KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 250 0.26 Binding ≤ 10μM
    KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 600 0.25 Binding ≤ 10μM
    KPCE_RAT P09216 Protein Kinase C Epsilon, Rat 320 0.26 Binding ≤ 10μM
    KPCL_RAT Q64617 Protein Kinase C Eta, Rat 320 0.26 Binding ≤ 10μM
    KPCL_HUMAN P24723 Protein Kinase C Eta, Human 52 0.29 Binding ≤ 10μM
    KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 300 0.26 Binding ≤ 10μM
    KPCG_RAT P63319 Protein Kinase C Gamma, Rat 320 0.26 Binding ≤ 10μM
    KPCT_RAT Q9WTQ0 Protein Kinase C Theta, Rat 320 0.26 Binding ≤ 10μM
    KPCT_HUMAN Q04759 Protein Kinase C Theta, Human 2.5 0.34 Binding ≤ 10μM
    KPCZ_RAT P09217 Protein Kinase C Zeta, Rat 320 0.26 Binding ≤ 10μM
    PKN1_HUMAN Q16512 Protein Kinase N1, Human 350 0.26 Binding ≤ 10μM
    PKN2_HUMAN Q16513 Protein Kinase N2, Human 1500 0.23 Binding ≤ 10μM
    KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 400 0.26 Binding ≤ 10μM
    KS6A2_HUMAN Q15349 Ribosomal Protein S6 Kinase Alpha 2, Human 1500 0.23 Binding ≤ 10μM
    KS6A3_HUMAN P51812 Ribosomal Protein S6 Kinase Alpha 3, Human 2200 0.23 Binding ≤ 10μM
    KS6A4_HUMAN O75676 Ribosomal Protein S6 Kinase Alpha 4, Human 6100 0.21 Binding ≤ 10μM
    KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 1300 0.24 Binding ≤ 10μM
    KS6A6_HUMAN Q9UK32 Ribosomal Protein S6 Kinase Alpha 6, Human 2300 0.23 Binding ≤ 10μM
    STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 1100 0.24 Binding ≤ 10μM
    SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 400 0.26 Binding ≤ 10μM
    STK33_HUMAN Q9BYT3 Serine/threonine-protein Kinase 33, Human 3100 0.22 Binding ≤ 10μM
    AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 1400 0.23 Binding ≤ 10μM
    AURKC_HUMAN Q9UQB9 Serine/threonine-protein Kinase Aurora-C, Human 3000 0.22 Binding ≤ 10μM
    CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 540 0.25 Binding ≤ 10μM
    KPCD2_HUMAN Q9BZL6 Serine/threonine-protein Kinase D2, Human 890 0.24 Binding ≤ 10μM
    GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 1100 0.24 Binding ≤ 10μM
    LATS1_HUMAN O95835 Serine/threonine-protein Kinase LATS1, Human 2600 0.22 Binding ≤ 10μM
    LATS2_HUMAN Q9NRM7 Serine/threonine-protein Kinase LATS2, Human 640 0.25 Binding ≤ 10μM
    STK4_HUMAN Q13043 Serine/threonine-protein Kinase MST1, Human 220 0.27 Binding ≤ 10μM
    STK3_HUMAN Q13188 Serine/threonine-protein Kinase MST2, Human 960 0.24 Binding ≤ 10μM
    STK3_MOUSE Q9JI10 Serine/threonine-protein Kinase MST2, Mouse 90 0.28 Binding ≤ 10μM
    CDK16_HUMAN Q00536 Serine/threonine-protein Kinase PCTAIRE-1, Human 8000 0.20 Binding ≤ 10μM
    PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 200 0.27 Binding ≤ 10μM
    PIM2_HUMAN Q9P1W9 Serine/threonine-protein Kinase PIM2, Human 130 0.28 Binding ≤ 10μM
    PIM3_HUMAN Q86V86 Serine/threonine-protein Kinase PIM3, Human 12 0.32 Binding ≤ 10μM
    PLK4_HUMAN O00444 Serine/threonine-protein Kinase PLK4, Human 370 0.26 Binding ≤ 10μM
    RIOK1_HUMAN Q9BRS2 Serine/threonine-protein Kinase RIO1, Human 810 0.24 Binding ≤ 10μM
    KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 380 0.26 Binding ≤ 10μM
    TNIK_HUMAN Q9UKE5 TRAF2- And NCK-interacting Kinase, Human 5800 0.21 Binding ≤ 10μM
    HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 2800 0.22 Binding ≤ 10μM
    JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 420 0.26 Binding ≤ 10μM
    LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1300 0.24 Binding ≤ 10μM
    FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 130 0.28 Binding ≤ 10μM
    Z100405 Z100405 MV4-11 (Myeloid Leukemia Cells) 1500 0.23 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) 3.73 0.01 -62.92 2 7 1 73 469.565 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-iodo-6-nitro-2-piperazin-1-yl-quinoline 5-iodo-6-nitro-2-piperazin-1-yl-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A4_RAT P31652 Serotonin Transporter, Rat 0.19 0.68 Binding ≤ 1μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 0.19 0.68 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 6.36 -52.43 2 6 1 79 385.185 2 ↓
    Hi High (pH 8-9.5) 2.93 4.94 -6.92 1 6 0 74 384.177 2 ↓

    Analogs

    5274083
    5274083
    6358617
    6358617
    6358750
    6358750

    Draw Identity 99% 90% 80% 70%

    Popular Name: Val-Trp Val-Trp

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.37 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 1700 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) -0.86 4.96 -66.74 5 6 0 113 303.362 6 ↓
    Hi High (pH 8-9.5) -0.86 4.71 -53.41 4 6 -1 111 302.354 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pilocarpine Nitrate Pilocarpine Nitrate

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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 1800 0.54 Binding ≤ 10μM
    Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 430 0.59 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z104303 Z104303 Muscarinic Acetylcholine Receptor 430 0.59 Binding ≤ 1μM
    Z104303 Z104303 Muscarinic Acetylcholine Receptor 430 0.59 Binding ≤ 10μM
    ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1800 0.54 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) -0.24 7.74 -42.6 1 4 1 45 209.269 3 ↓
    Mid Mid (pH 6-8) -0.24 7.23 -11.3 0 4 0 44 208.261 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4'-Chloro-4-biphenylylsulfonyl)phenylalanine N-(4'-Chloro-4-biphenylylsulfony…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ATS5-1-E ADAMTS5 (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.27 Binding ≤ 10μM
    MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ATS5_HUMAN Q9UNA0 ADAMTS5, Human 3200 0.27 Binding ≤ 10μM
    MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 2000 0.28 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) 3.06 9.96 -54.51 1 5 -1 86 414.89 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4'-Chloro-4-biphenylylsulfonyl)phenylalanine N-(4'-Chloro-4-biphenylylsulfony…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 2000 0.28 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) 3.06 10.01 -45.5 1 5 -1 86 414.89 7 ↓

    Analogs

    31555252
    31555252

    Draw Identity 99% 90% 80% 70%

    Popular Name: p38MAPKinaseInhibitor p38MAPKinaseInhibitor

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 35 0.40 Binding ≤ 10μM
    Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 4224 0.29 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 35 0.40 Binding ≤ 1μM
    MK14_RAT P70618 MAP Kinase P38 Alpha, Rat 35 0.40 Binding ≤ 1μM
    MK14_MOUSE P47811 MAP Kinase P38 Alpha, Mouse 35 0.40 Binding ≤ 1μM
    MK14_MOUSE P47811 MAP Kinase P38 Alpha, Mouse 35 0.40 Binding ≤ 10μM
    MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 35 0.40 Binding ≤ 10μM
    MK14_RAT P70618 MAP Kinase P38 Alpha, Rat 35 0.40 Binding ≤ 10μM
    Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 4224 0.29 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 10.42 -12.17 1 4 0 51 365.795 3 ↓
    Lo Low (pH 4.5-6) 4.51 8.97 -41.42 2 4 1 52 366.803 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: B581 B581

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 300 0.29 Binding ≤ 10μM
    FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 21 0.35 Binding ≤ 10μM
    FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 21 0.35 Binding ≤ 10μM
    Q6IE76-1-E Squalene Synthetase (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.35 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    FNTB_BOVIN P49355 Protein Farnesyltransferase Beta Subunit, Bovin 21 0.35 Binding ≤ 1μM
    FNTA_BOVIN P29702 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin 21 0.35 Binding ≤ 1μM
    Q6IE76_BOVIN Q6IE76 Squalene Synthetase, Bovin 21 0.35 Binding ≤ 1μM
    FDFT_HUMAN P37268 Squalene Synthetase, Human 300 0.29 Binding ≤ 1μM
    FNTB_BOVIN P49355 Protein Farnesyltransferase Beta Subunit, Bovin 21 0.35 Binding ≤ 10μM
    FNTA_BOVIN P29702 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Bovin 21 0.35 Binding ≤ 10μM
    Q6IE76_BOVIN Q6IE76 Squalene Synthetase, Bovin 21 0.35 Binding ≤ 10μM
    FDFT_HUMAN P37268 Squalene Synthetase, Human 300 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) -0.35 7.28 -68.22 6 7 0 124 470.705 16 ↓
    Hi High (pH 8-9.5) -0.35 8.42 -109.32 7 7 0 126 470.705 16 ↓
    Hi High (pH 8-9.5) -0.35 7.44 -75.79 6 7 0 121 470.705 16 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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 700 0.37 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 390 0.39 Binding ≤ 10μM
    DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 86 0.43 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 86 0.43 Binding ≤ 1μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 700 0.37 Binding ≤ 1μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 390 0.39 Binding ≤ 1μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 86 0.43 Binding ≤ 10μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 700 0.37 Binding ≤ 10μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 390 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) 3.26 8.99 -43.28 3 4 1 46 310.421 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tirofiban Tirofiban

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
    ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
    ITA2B-2-E Integrin Alpha-IIb (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.38 Functional ≤ 10μM
    ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.38 Functional ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 9 0.38 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 1.9 0.41 Binding ≤ 1μM
    ITB3_HUMAN P05106 Integrin Beta-3, Human 1.9 0.41 Binding ≤ 1μM
    ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 1.9 0.41 Binding ≤ 10μM
    ITB3_HUMAN P05106 Integrin Beta-3, Human 1.9 0.41 Binding ≤ 10μM
    Z50587 Z50587 Homo Sapiens 15 0.37 Functional ≤ 10μM
    ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 10 0.37 Functional ≤ 10μM
    ITB3_HUMAN P05106 Integrin Beta-3, Human 10 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) 1.98 8.66 -69.9 3 7 0 112 440.606 14 ↓
    Hi High (pH 8-9.5) 3.46 6.41 -48.25 4 8 0 131 442.475 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid (S)-2-(2,6-Dichlorobenzamido)-3-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
    ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 414 0.28 Binding ≤ 10μM
    ITB1-1-E Fibronectin Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 414 0.28 Binding ≤ 10μM
    ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
    Z104293-1-O Integrin Alpha-4/beta-1 (cluster #1 Of 1), Other Other 61 0.32 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ITB1_HUMAN P05556 Fibronectin Receptor Beta, Human 414 0.28 Binding ≤ 1μM
    ITA4_HUMAN P13612 Integrin Alpha-4, Human 0.75 0.40 Binding ≤ 1μM
    ITB7_HUMAN P26010 Integrin Beta-7, Human 0.75 0.40 Binding ≤ 1μM
    ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 414 0.28 Binding ≤ 1μM
    ITB1_HUMAN P05556 Fibronectin Receptor Beta, Human 414 0.28 Binding ≤ 10μM
    ITA4_HUMAN P13612 Integrin Alpha-4, Human 0.75 0.40 Binding ≤ 10μM
    ITB7_HUMAN P26010 Integrin Beta-7, Human 0.75 0.40 Binding ≤ 10μM
    ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 414 0.28 Binding ≤ 10μM
    Z104293 Z104293 Integrin Alpha-4/beta-1 0.13 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) 3.78 0.27 -63.3 1 6 -1 87 473.332 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N-dimethyl-2-(2-phenyl-1H-indol-3-yl)-ethanamine N,N-dimethyl-2-(2-phenyl-1H-indo…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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 4 0.59 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.47 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 4.4 0.58 Binding ≤ 1μM
    5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 180 0.47 Binding ≤ 1μM
    5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 4.4 0.58 Binding ≤ 10μM
    5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 180 0.47 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) 3.97 1.43 -36.53 2 2 1 20 265.38 4 ↓

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