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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: Ac-leu-val-lys-aldehyde Ac-leu-val-lys-aldehyde

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.44 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) 0.08 -4.34 -58.08 6 8 1 132 385.529 13 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[3-[2-cyano-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]propylamino]-2-methyl-propanamide 2-[3-[2-cyano-6-[3-(trifluoromet…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 2512 0.28 Binding ≤ 10μM
    CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM
    CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.39 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3160 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) 2.65 6.28 -64.28 4 6 1 109 392.405 8 ↓
    Hi High (pH 8-9.5) 2.65 5.12 -18.7 3 6 0 105 391.397 8 ↓

    Analogs

    1544687
    1544687

    Draw Identity 99% 90% 80% 70%

    Popular Name: CalpainInhibitorVI CalpainInhibitorVI

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.45 Binding ≤ 10μM
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 78 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) 2.85 4.47 -14.12 2 6 0 92 372.462 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Z-FY-CHO Z-FY-CHO

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 184 0.29 Binding ≤ 10μM
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 85 0.30 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 1 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) 5.37 -2.7 -18.02 3 7 0 104 446.503 11 ↓

    Analogs

    4475165
    4475165
    13493525
    13493525

    Draw Identity 99% 90% 80% 70%

    Popular Name: E-64 E-64

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 16 0.44 Binding ≤ 10μM
    CATC-1-E Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic Eukaryotes 770 0.34 Binding ≤ 10μM
    CATH-1-E Cathepsin H (cluster #1 Of 2), Eukaryotic Eukaryotes 190 0.38 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
    CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
    PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
    Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 58 0.41 Binding ≤ 10μM
    Q9NBA7-1-E Cysteine Protease Falcipain-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.40 Binding ≤ 10μM
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9300 0.28 Functional ≤ 10μM
    Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 2500 0.31 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) -1.37 1.58 -72.44 7 10 0 174 357.411 12 ↓

    Analogs

    13493525
    13493525
    4095645
    4095645

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S,3S)-3-(((S)-1-((4-Guanidinobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamoyl)oxirane-2-carboxylic acid (2S,3S)-3-(((S)-1-((4-Guanidinob…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 16 0.44 Binding ≤ 10μM
    CATC-1-E Dipeptidyl Peptidase I (cluster #1 Of 3), Eukaryotic Eukaryotes 770 0.34 Binding ≤ 10μM
    CATH-1-E Cathepsin H (cluster #1 Of 2), Eukaryotic Eukaryotes 190 0.38 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
    CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
    PAPA1-2-E Papain (cluster #2 Of 2), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
    Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 58 0.41 Binding ≤ 10μM
    Q9NBA7-1-E Cysteine Protease Falcipain-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.40 Binding ≤ 10μM
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 9300 0.28 Functional ≤ 10μM
    Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 2500 0.31 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) -1.37 1.94 -73.1 7 10 0 174 357.411 12 ↓

    Analogs

    1514227
    1514227
    39382326
    39382326
    39382327
    39382327
    39892037
    39892037
    39892046
    39892046

    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
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 900 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) 3.59 5.19 -55.49 2 8 -1 115 436.926 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Boceprevir Boceprevir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 6200 0.20 Binding ≤ 10μM
    CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
    CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.28 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 760 0.23 Binding ≤ 10μM
    CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.27 Binding ≤ 10μM
    CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.26 Binding ≤ 10μM
    CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
    Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 14 0.30 Binding ≤ 10μM
    Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 200 0.25 Functional ≤ 10μM
    A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 0.30 Binding ≤ 10μM
    A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 0.30 Binding ≤ 10μM
    D2K2A8-1-V Hepatitis C Virus NS4A Protein (cluster #1 Of 1), Viral Viruses 14 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) 1.80 6.12 -12.14 5 10 0 151 519.687 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Boceprevir Boceprevir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 6200 0.20 Binding ≤ 10μM
    CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.23 Binding ≤ 10μM
    CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.28 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 760 0.23 Binding ≤ 10μM
    CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.27 Binding ≤ 10μM
    CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.26 Binding ≤ 10μM
    CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
    Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 14 0.30 Binding ≤ 10μM
    Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 200 0.25 Functional ≤ 10μM
    A3EZI9-2-V Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral Viruses 14 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) 1.80 6.18 -13.07 5 10 0 151 519.687 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Telaprevir Telaprevir

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 4400 0.15 Binding ≤ 10μM
    CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 630 0.18 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 3500 0.16 Binding ≤ 10μM
    CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1350 0.17 Binding ≤ 10μM
    CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.19 Binding ≤ 10μM
    CELA1-1-E Elastase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.21 Binding ≤ 10μM
    CMA1-1-E Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.22 Binding ≤ 10μM
    ELNE-2-E Neutrophil Elastase (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.15 Binding ≤ 10μM
    Z50643-1-O Hepatitis C Virus (cluster #1 Of 2), Other Other 44 0.21 Binding ≤ 10μM
    Z50643-5-O Hepatitis C Virus (cluster #5 Of 5), Other Other 9600 0.14 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) 2.76 8.42 -16.9 4 13 0 180 679.863 14 ↓

    Analogs

    38255727
    38255727

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.35 Binding ≤ 10μM
    CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.30 Binding ≤ 10μM
    CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.33 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) 2.84 6.72 -17.47 2 8 0 111 396.415 12 ↓

    Analogs

    38255727
    38255727

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 120 0.35 Binding ≤ 10μM
    CASP1-1-E Caspase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.30 Binding ≤ 10μM
    CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1100 0.30 Binding ≤ 10μM
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.33 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) 2.84 6.78 -19.28 2 8 0 111 396.415 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-amino-1-(4-methoxyphenyl)sulfonyl-pyrazol-3-yl] [5-amino-1-(4-methoxyphenyl)sulf…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 690 0.35 Binding ≤ 10μM
    POLG-1-V Genome Polyprotein (cluster #1 Of 3), Viral Viruses 110 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.51 3.49 -18.45 2 8 0 114 379.419 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: thiophene-2-carboxylic-acid-(5-amino-1-tosyl-pyrazol-3-yl)-ester thiophene-2-carboxylic-acid-(5-a…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 1990 0.33 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) 2.90 4.86 -17.88 2 7 0 104 363.42 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: furan-2-carboxylic-acid-[5-amino-1-(4-fluorophenyl)sulfonyl-pyrazol-3-yl]-ester furan-2-carboxylic-acid-[5-amino…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 1260 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.98 3.31 -16.87 2 8 0 117 351.315 5 ↓

    Analogs

    5821704
    5821704
    37000416
    37000416
    37000417
    37000417
    37019261
    37019261
    37019263
    37019263

    Draw Identity 99% 90% 80% 70%

    Popular Name: Calpain inhibitor i Calpain inhibitor i

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 190 0.35 Binding ≤ 10μM
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 150 0.35 Binding ≤ 10μM
    CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.27 Binding ≤ 10μM
    Z100256-1-O Proteasome (cluster #1 Of 1), Other Other 150 0.35 Binding ≤ 10μM
    Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 3000 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) 2.70 7.51 -17.28 3 7 0 104 383.533 13 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-carbobenzoxy-l-phenylalanyl-l-phenylalanine N-carbobenzoxy-l-phenylalanyl-l-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 104 0.30 Binding ≤ 10μM
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 70 0.30 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
    CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.82 11.54 -52.19 2 7 -1 108 445.495 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Balicatib Balicatib

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 61 0.34 Binding ≤ 10μM
    CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 503 0.29 Binding ≤ 10μM
    CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 2900 0.26 Binding ≤ 10μM
    Z100727-1-O A20 (Sarcoma B-lymphocytes) (cluster #1 Of 1), Other Other 6180 0.24 Functional ≤ 10μM
    Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 97 0.33 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) 2.87 -2.16 -52.34 3 7 1 89 412.558 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: furan-2-carboxylic-acid-(5-amino-1-tosyl-pyrazol-3-yl)-ester furan-2-carboxylic-acid-(5-amino…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 1750 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.26 3.91 -18.36 2 8 0 117 347.352 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-amino-1-phenylsulfonyl-pyrazol-3-yl) (5-amino-1-phenylsulfonyl-pyrazo…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 9000 0.31 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) 2.45 4.19 -18.16 2 7 0 104 349.393 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [5-amino-1-(4-fluorophenyl)sulfonyl-pyrazol-3-yl] [5-amino-1-(4-fluorophenyl)sulfo…

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 440 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) 2.62 4.26 -16.28 2 7 0 104 367.383 5 ↓

    Analogs

    4535624
    4535624
    4535614
    4535614
    4535619
    4535619

    Draw Identity 99% 90% 80% 70%

    Popular Name: Z-phe-leu-oh Z-phe-leu-oh

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 18 0.36 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
    CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 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) 3.67 -1.23 -52.82 2 7 -1 107 411.478 11 ↓

    Analogs

    1996112
    1996112

    Draw Identity 99% 90% 80% 70%

    Popular Name: MDL-2170 MDL-2170

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
    CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
    CANX-1-E Calpain 1/2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 25 0.38 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 1270 0.29 Binding ≤ 10μM
    CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.37 Binding ≤ 10μM
    Q3HTL5-1-E Falcipain 2B (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
    Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
    CAN1-1-E Calpain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
    CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
    CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
    Z100494-1-O C2C12 (Myoblast Cells) (cluster #1 Of 1), Other Other 10000 0.25 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.27 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) 5.17 8.75 -13.99 2 6 0 85 382.46 10 ↓

    Analogs

    1534489
    1534489

    Draw Identity 99% 90% 80% 70%

    Popular Name: MDL-2170 MDL-2170

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
    CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
    CANX-1-E Calpain 1/2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 25 0.38 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 1270 0.29 Binding ≤ 10μM
    CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.37 Binding ≤ 10μM
    Q3HTL5-1-E Falcipain 2B (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
    Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
    CAN1-1-E Calpain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
    CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
    CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
    Z100494-1-O C2C12 (Myoblast Cells) (cluster #1 Of 1), Other Other 10000 0.25 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.27 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) 5.17 8.75 -13.21 2 6 0 85 382.46 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: L006235 L006235

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.33 Binding ≤ 10μM
    CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 6300 0.22 Binding ≤ 10μM
    CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 790 0.26 Binding ≤ 10μM
    Z100727-1-O A20 (Sarcoma B-lymphocytes) (cluster #1 Of 1), Other Other 6200 0.22 Functional ≤ 10μM
    Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 5 0.35 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.72 -3.23 -54.88 3 8 1 102 467.619 6 ↓

    Analogs

    1576130
    1576130

    Draw Identity 99% 90% 80% 70%

    Popular Name: Z-Phe-Ala Z-Phe-Ala

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    And 10 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 45 0.38 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 16 0.40 Binding ≤ 10μM
    CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 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) 2.36 -2.18 -43.82 2 7 -1 107 369.397 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MK-0822 MK-0822

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 1050 0.23 Binding ≤ 10μM
    CATF-1-E Cathepsin F (cluster #1 Of 1), Eukaryotic Eukaryotes 795 0.24 Binding ≤ 10μM
    CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 4843 0.21 Binding ≤ 10μM
    CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 762 0.24 Binding ≤ 10μM
    CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 60 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) 3.96 8.66 -25.86 2 6 0 99 525.568 10 ↓

    Analogs

    14806389
    14806389
    14806393
    14806393
    14806397
    14806397
    14806401
    14806401
    25724383
    25724383

    Draw Identity 99% 90% 80% 70%

    Popular Name: C18H29N3O6; CA 074; CA-074; L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-; LS-172894; N-(3-propylcarbamoyloxirane-2-carbonyl)-isoleucyl-proline C18H29N3O6; CA 074; CA-074; L-Pr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 7560 0.27 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 3090 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) -1.63 -4.95 -59.22 2 9 -1 131 382.437 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzyl benzyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 680 0.25 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 510 0.26 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.50 11.63 -17.98 2 6 0 85 462.521 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N/A N/A

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 6310 0.26 Binding ≤ 10μM
    CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 3162 0.28 Binding ≤ 10μM
    CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 13 0.39 Binding ≤ 10μM
    CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.33 Binding ≤ 10μM
    CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 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) 3.10 7.43 -16.98 2 7 0 100 401.898 7 ↓
    Hi High (pH 8-9.5) 3.29 5.07 -42.14 1 7 -1 106 400.89 7 ↓

    Parameters Provided:

    target.name = CATB-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CATB-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=CATB-1-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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