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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Amiodarone hydrochloride Amiodarone hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 4000 0.24 Binding ≤ 10μM
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.34 Binding ≤ 10μM
    FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 8000 0.23 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.24 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 3200 0.25 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    THA-1-E Thyroid Hormone Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.28 Binding ≤ 10μM
    THB-1-E Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.28 Binding ≤ 10μM
    CP2C8-1-E Cytochrome P450 2C8 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.26 ADME/T ≤ 10μM
    LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 3500 0.25 Binding ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 62 0.33 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2500 0.25 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9000 0.23 Functional ≤ 10μM
    Z80773-1-O CHRC/5 Cell Line (cluster #1 Of 1), Other Other 2300 0.25 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) 8.36 2.42 -36.05 1 4 1 43 646.327 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MANIDIPINE HYDROCHLORIDE MANIDIPINE HYDROCHLORIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.25 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.25 Binding ≤ 10μM
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.16 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) 5.92 17.7 -43.27 1 10 0 124 610.711 11 ↓
    Mid Mid (pH 6-8) 6.67 18.37 -45.36 2 10 1 118 611.719 12 ↓
    Mid Mid (pH 6-8) 6.67 16.67 -18.95 1 10 0 117 610.711 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MANIDIPINE HYDROCHLORIDE MANIDIPINE HYDROCHLORIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.25 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.25 Binding ≤ 10μM
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.16 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) 5.92 18.05 -40.73 1 10 0 124 610.711 11 ↓
    Mid Mid (pH 6-8) 6.67 18.5 -52.04 2 10 1 118 611.719 12 ↓
    Mid Mid (pH 6-8) 6.67 16.87 -16.27 1 10 0 117 610.711 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [1-(4-phenoxyphenyl)ethylideneamino]thiourea [1-(4-phenoxyphenyl)ethylideneam…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 8000 0.36 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 7.64 -17.27 3 4 0 62 285.372 4 ↓
    Ref Reference (pH 7) 3.55 7.85 -12.77 3 4 0 60 285.372 5 ↓

    Analogs

    9580294
    9580294

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-chloro-2-methoxy-phenyl)carbamoylmethyl (5-chloro-2-methoxy-phenyl)carba…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 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) 3.48 10.69 -13.47 1 8 0 102 462.93 9 ↓

    Analogs

    8691187
    8691187

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-chloro-2-methoxy-phenyl)carbamoylmethyl (5-chloro-2-methoxy-phenyl)carba…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 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) 3.48 10.77 -14.74 1 8 0 102 462.93 9 ↓

    Analogs

    3363859
    3363859
    3363862
    3363862
    3363866
    3363866

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-[[(2S)-2-(2-furyl)-2-piperidin-1-ium-1-yl-ethyl]carbamoyl]-2-methyl-propyl]-2-furamide N-[(1S)-1-[[(2S)-2-(2-furyl)-2-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 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) 2.38 7.29 -44.6 3 7 1 89 388.488 8 ↓
    Hi High (pH 8-9.5) 2.57 5.37 -24.47 2 7 0 95 387.48 8 ↓

    Analogs

    3363862
    3363862
    3363866
    3363866
    3363856
    3363856

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-[[(2S)-2-(2-furyl)-2-piperidin-1-ium-1-yl-ethyl]carbamoyl]-2-methyl-propyl]-2-furamide N-[(1R)-1-[[(2S)-2-(2-furyl)-2-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 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) 2.38 7.64 -43.04 3 7 1 89 388.488 8 ↓
    Hi High (pH 8-9.5) 2.57 5.2 -35.8 2 7 0 95 387.48 8 ↓

    Analogs

    3363866
    3363866
    3363856
    3363856

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-[[(2R)-2-(2-furyl)-2-piperidin-1-ium-1-yl-ethyl]carbamoyl]-2-methyl-propyl]-2-furamide N-[(1S)-1-[[(2R)-2-(2-furyl)-2-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 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) 2.38 7.69 -41.46 3 7 1 89 388.488 8 ↓
    Hi High (pH 8-9.5) 2.57 5.31 -29.3 2 7 0 95 387.48 8 ↓

    Analogs

    3363856
    3363856

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-[[(2R)-2-(2-furyl)-2-piperidin-1-ium-1-yl-ethyl]carbamoyl]-2-methyl-propyl]-2-furamide N-[(1R)-1-[[(2R)-2-(2-furyl)-2-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 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) 2.38 7.66 -42.68 3 7 1 89 388.488 8 ↓
    Hi High (pH 8-9.5) 2.57 5.67 -33.74 2 7 0 95 387.48 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[2-(2-methylphenoxy)acetyl]amino]acetic-acid-[2-keto-2-(2-naphthyl)ethyl]-ester 2-[[2-(2-methylphenoxy)acetyl]am…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 700 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) 3.69 11.87 -16.29 1 6 0 82 391.423 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-oxo-ethyl] [2-(2,5-dioxabicyclo[4.4.0]deca-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 500 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) 2.33 8.01 -14.62 1 7 0 91 389.791 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-benzamidoacetic-acid-[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-keto-1-phenyl-ethyl]-ester 2-benzamidoacetic-acid-[(1S)-2-[…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 70 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) 4.88 11.89 -13.47 2 6 0 85 490.865 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-benzamidoacetic-acid-[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-keto-1-phenyl-ethyl]-ester 2-benzamidoacetic-acid-[(1R)-2-[…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 70 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) 4.88 11.89 -13.46 2 6 0 85 490.865 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propionic-acid-[2-keto-2-[(5-methylisoxazol-3-yl)am (2R)-2-[(4-fluorobenzoyl)amino]-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.23 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) 2.73 0.83 -16.29 3 9 0 126 464.453 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propionic-acid-[2-keto-2-[(5-methylisoxazol-3-yl)am (2S)-2-[(4-fluorobenzoyl)amino]-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.23 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) 2.73 9.53 -16.11 3 9 0 126 464.453 9 ↓

    Analogs

    8693977
    8693977

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-chloro-4-methoxy-phenyl)carbamoylmethyl (3-chloro-4-methoxy-phenyl)carba…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 800 0.27 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 10.66 -17.6 1 8 0 102 462.93 9 ↓

    Analogs

    8693976
    8693976

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3-chloro-4-methoxy-phenyl)carbamoylmethyl (3-chloro-4-methoxy-phenyl)carba…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 800 0.27 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 11.26 -16.34 1 8 0 102 462.93 9 ↓

    Analogs

    12819559
    12819559

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide N-[2-(1H-benzimidazol-2-yl)ethyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-3-E Cruzipain (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 0.35 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 7.31 -22.87 2 5 0 67 374.238 6 ↓

    Analogs

    5093465
    5093465

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Chloro-7-methylindolin-2-yl-3-thiosemicarbazide 5-Chloro-7-methylindolin-2-yl-3-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-3-E Cruzipain (cluster #3 Of 4), Eukaryotic Eukaryotes 3000 0.45 Binding ≤ 10μM
    Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9400 0.41 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) 2.15 3.3 -12.39 4 5 0 83 268.729 2 ↓
    Hi High (pH 8-9.5) 2.60 1.48 -40.21 3 5 -1 86 267.721 2 ↓
    Mid Mid (pH 6-8) 3.23 1.66 -32.4 4 5 0 86 268.729 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-iodo-3-sulfanylcarbonimidoylazo-1H-indol-2-ol 5-iodo-3-sulfanylcarbonimidoylaz…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-3-E Cruzipain (cluster #3 Of 4), Eukaryotic Eukaryotes 9000 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) 3.09 1.54 -39.32 5 5 1 88 347.161 2 ↓
    Hi High (pH 8-9.5) 3.09 2.36 -13.98 4 5 0 91 346.153 2 ↓
    Mid Mid (pH 6-8) 2.63 1.41 -39.54 3 5 -1 86 345.145 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Clofazimine Clofazimine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-3-E Cruzipain (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.22 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) 8.43 14.23 -23.36 2 4 1 44 474.415 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: PRANLUKAST PRANLUKAST

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
    CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.20 Binding ≤ 10μM
    CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.35 Functional ≤ 10μM
    CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 1 0.35 Functional ≤ 10μM
    Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 1 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) 5.32 9.18 -41.96 3 9 1 125 482.52 8 ↓
    Ref Reference (pH 7) 5.32 9.03 -36.32 3 9 1 125 482.52 8 ↓
    Hi High (pH 8-9.5) 5.32 9.8 -16.61 2 9 0 127 481.512 8 ↓

    Analogs

    4097344
    4097344
    3830973
    3830973
    3830974
    3830974
    3830975
    3830975

    Draw Identity 99% 90% 80% 70%

    Popular Name: Itraconazole Itraconazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.16 Binding ≤ 10μM
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.16 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.21 Functional ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.19 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.18 ADME/T ≤ 10μM
    Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 31 0.21 Binding ≤ 10μM
    Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 1010 0.17 Binding ≤ 10μM
    Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 370 0.18 Functional ≤ 10μM
    Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 2930 0.16 Functional ≤ 10μM
    Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 4210 0.15 Functional ≤ 10μM
    Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 400 0.18 Functional ≤ 10μM
    Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 1410 0.17 Functional ≤ 10μM
    Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 3740 0.16 Functional ≤ 10μM
    Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 980 0.17 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) 5.32 -1.71 -21.17 0 12 0 104 705.647 11 ↓

    Analogs

    4097343
    4097343

    Draw Identity 99% 90% 80% 70%

    Popular Name: Itraconazole Itraconazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.16 Binding ≤ 10μM
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.16 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.21 Functional ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.19 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.18 ADME/T ≤ 10μM
    Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 31 0.21 Binding ≤ 10μM
    Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 1010 0.17 Binding ≤ 10μM
    Z102121-2-O Trichophyton Mentagrophytes (cluster #2 Of 3), Other Other 370 0.18 Functional ≤ 10μM
    Z50046-1-O Trichophyton Quinckeanum (cluster #1 Of 2), Other Other 2930 0.16 Functional ≤ 10μM
    Z50408-1-O Issatchenkia Orientalis (cluster #1 Of 2), Other Other 4210 0.15 Functional ≤ 10μM
    Z50409-1-O Kluyveromyces Marxianus (cluster #1 Of 2), Other Other 400 0.18 Functional ≤ 10μM
    Z50442-1-O Candida Albicans (cluster #1 Of 4), Other Other 1410 0.17 Functional ≤ 10μM
    Z50443-1-O Candida Glabrata (cluster #1 Of 1), Other Other 3740 0.16 Functional ≤ 10μM
    Z50452-1-O Trichophyton Rubrum (cluster #1 Of 2), Other Other 980 0.17 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) 5.32 -1.71 -21.17 0 12 0 104 705.647 11 ↓

    Analogs

    378484
    378484

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2,5-Dimethyl-pyrrol-1-yl)-3-phenyl-propionic acid 2-(2,5-Dimethyl-pyrrol-1-yl)-3-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 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) 2.40 9.85 -45.87 0 3 -1 45 242.298 4 ↓

    Analogs

    378481
    378481

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2,5-Dimethyl-pyrrol-1-yl)-3-phenyl-propionic acid 2-(2,5-Dimethyl-pyrrol-1-yl)-3-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 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) 2.40 2.09 -44.97 0 3 -1 45 242.298 4 ↓

    Analogs

    13758259
    13758259

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-[5-(2-chloro-6-fluoro-benzyl)sulfonyl-1,3,4-oxadiazol-2-yl]-2-methyl-propyl]carbamic-acid- N-[(1S)-1-[5-(2-chloro-6-fluoro-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.29 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.28 1.63 -11.97 1 8 0 111 447.916 8 ↓

    Analogs

    4952976
    4952976

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 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) 3.08 8.01 -9.22 0 5 0 60 336.438 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Etravirine Etravirine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ABCG2-2-E ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.26 Binding ≤ 10μM
    CYSP-4-E Cruzipain (cluster #4 Of 4), Eukaryotic Eukaryotes 4000 0.27 Binding ≤ 10μM
    MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 7600 0.26 Binding ≤ 10μM
    MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8500 0.25 Binding ≤ 10μM
    MRP2-1-E Canalicular Multispecific Organic Anion Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7800 0.26 Binding ≤ 10μM
    MRP3-1-E Canalicular Multispecific Organic Anion Transporter 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5100 0.26 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 726 0.31 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 10 0.40 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 9 0.40 Functional ≤ 10μM
    Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 7 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) 5.03 0.49 -10.21 3 7 0 120 435.285 4 ↓

    Analogs

    4401071
    4401071

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-biphenylyl)ethanone thiosemicarbazone 1-(4-biphenylyl)ethanone thiosem…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 5000 0.39 Binding ≤ 10μM
    Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
    Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 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) 3.59 8.41 -12.09 3 3 0 50 269.373 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003997 DNC003997

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 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) 2.95 7.85 -14.96 0 4 0 48 281.311 3 ↓

    Analogs

    33309810
    33309810

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2E)-2-{[5-(4-chlorophenyl)furan-2-yl]methylidene}hydrazinecarbothioamide (2E)-2-{[5-(4-chlorophenyl)furan…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.51 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) 3.74 6.71 -13.65 3 4 0 64 279.752 4 ↓

    Analogs

    33306174
    33306174
    35495957
    35495957

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(E)-[5-(3-chlorophenyl)-2-furyl]methyleneamino]thiourea [(E)-[5-(3-chlorophenyl)-2-furyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 140 0.53 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) 3.71 6.7 -13.12 3 4 0 64 279.752 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)thiourea ({1-[3-(trifluoromethyl)phenyl]e…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 170 0.56 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) 2.67 6 -12.95 3 3 0 50 261.272 4 ↓

    Analogs

    42077165
    42077165
    42077255
    42077255
    42077305
    42077305
    42077430
    42077430
    42111480
    42111480

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-chloro-1-(4-chlorobenzyl)-1H-indole-2,3-dione 5-chloro-1-(4-chlorobenzyl)-1H-i…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 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) 3.83 1.08 -11.68 0 3 0 39 306.148 2 ↓

    Analogs

    39977976
    39977976
    13122245
    13122245

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(2-oxo-1,2-dihydro-3H-indol-3-yliden)-1-hydrazinecarbothioamide 2-(2-oxo-1,2-dihydro-3H-indol-3-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-3-E Cruzipain (cluster #3 Of 4), Eukaryotic Eukaryotes 8000 0.48 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.12 2.14 -14.08 4 5 0 83 220.257 2 ↓
    Ref Reference (pH 7) 0.94 2.18 -36.83 5 5 1 81 221.265 3 ↓
    Ref Reference (pH 7) 1.57 -0.72 -10.98 4 5 0 84 220.257 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4S)-5-cyano-4-(2-furyl)-6-[[2-keto-2-(p-toluidino)ethyl]thio]-2-phenyl-1,4-dihydropyridine-3-carbox (4S)-5-cyano-4-(2-furyl)-6-[[2-k…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.57 13.78 -24.53 2 7 0 104 499.592 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4R)-5-cyano-4-(2-furyl)-6-[[2-keto-2-(p-toluidino)ethyl]thio]-2-phenyl-1,4-dihydropyridine-3-carbox (4R)-5-cyano-4-(2-furyl)-6-[[2-k…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.57 13.75 -20.19 2 7 0 104 499.592 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003537 DNC003537

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 460 0.63 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) 3.17 5.42 -13.06 3 3 0 50 248.138 3 ↓

    Analogs

    38582598
    38582598

    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
    CYSP-3-E Cruzipain (cluster #3 Of 4), Eukaryotic Eukaryotes 7000 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) 2.81 1.06 -39.21 5 5 1 88 300.161 2 ↓
    Ref Reference (pH 7) 1.90 2.62 -12.39 4 5 0 83 299.153 2 ↓
    Hi High (pH 8-9.5) 2.81 1.87 -14.21 4 5 0 91 299.153 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003536 DNC003536

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 560 0.63 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) 2.67 5.26 -14.95 3 3 0 52 248.138 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-anilino-6-(ethylamino)-s-triazine-2-carbonitrile 4-anilino-6-(ethylamino)-s-triaz…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-4-E Cruzipain (cluster #4 Of 4), Eukaryotic Eukaryotes 710 0.48 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.45 9.22 -5.66 2 6 0 87 240.27 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-(3,5-difluoroanilino)-9-ethyl-purine-2-carbonitrile 6-(3,5-difluoroanilino)-9-ethyl-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATC-3-E Dipeptidyl Peptidase I (cluster #3 Of 3), Eukaryotic Eukaryotes 35 0.47 Binding ≤ 10μM
    CATH-2-E Cathepsin H (cluster #2 Of 2), Eukaryotic Eukaryotes 126 0.44 Binding ≤ 10μM
    CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 23 0.49 Binding ≤ 10μM
    CATL1-5-E Cathepsin L (cluster #5 Of 5), Eukaryotic Eukaryotes 117 0.44 Binding ≤ 10μM
    CATL2-1-E Cathepsin L2 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.42 Binding ≤ 10μM
    CATS-1-E Cathepsin S (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
    CATZ-1-E Cathepsin Z (cluster #1 Of 1), Eukaryotic Eukaryotes 933 0.38 Binding ≤ 10μM
    CYSP-4-E Cruzipain (cluster #4 Of 4), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
    PAPA1-1-E Papain (cluster #1 Of 2), Eukaryotic Eukaryotes 45 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) 3.30 9.43 -10.66 1 6 0 79 300.272 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-ethoxy-6-piperidino-s-triazine-2-carbonitrile 4-ethoxy-6-piperidino-s-triazine…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-4-E Cruzipain (cluster #4 Of 4), Eukaryotic Eukaryotes 90 0.58 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) 2.19 5.82 -4.62 0 6 0 75 233.275 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-amino-6-(N-phenylanilino)-s-triazine-2-carbonitrile 4-amino-6-(N-phenylanilino)-s-tr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-4-E Cruzipain (cluster #4 Of 4), Eukaryotic Eukaryotes 70 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) 2.78 12.01 -7.24 2 6 0 92 288.314 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC011027 DNC011027

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-3-E Cruzipain (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 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) 2.64 5.21 -10.36 2 6 0 66 345.834 5 ↓

    Analogs

    37858367
    37858367

    Draw Identity 99% 90% 80% 70%

    Popular Name: [1-(3-bromophenyl)ethylideneamino]thiourea [1-(3-bromophenyl)ethylideneamin…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 60 0.72 Binding ≤ 10μM
    Q95PM0-2-E Rhodesain (cluster #2 Of 3), Eukaryotic Eukaryotes 50 0.73 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 5.4 -17.45 3 3 0 52 272.171 2 ↓

    Analogs

    374541
    374541

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-[1-(5-bromo-2-thienyl)ethylideneamino]-1-sulfanyl-formamidine N'-[1-(5-bromo-2-thienyl)ethylid…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 3800 0.58 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) 2.67 4.63 -13.37 3 3 0 52 278.2 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC003521 DNC003521

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 11 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYSP-2-E Cruzipain (cluster #2 Of 4), Eukaryotic Eukaryotes 280 0.51 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) 3.38 6.6 -20.33 3 4 0 65 324.203 3 ↓
    Ref Reference (pH 7) 3.87 6.82 -13.57 3 4 0 64 324.203 4 ↓

    Parameters Provided:

    annotation.name = CYSP_TRYCR
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CYSP\\_TRYCR' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=CYSP_TRYCR&filter.purchasability=purchasable

    Embed Link to Results

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