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

    Analogs

    14557996
    14557996
    14558118
    14558118
    14558994
    14558994
    40854337
    40854337
    40854372
    40854372

    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
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 1970 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) 1.06 1.36 -33.49 6 8 0 144 382.42 9 ↓

    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
    Z50420-7-O Trypanosoma Brucei Brucei (cluster #7 Of 7), Other Other 6500 0.29 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 7900 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) 2.48 1.91 -24.97 2 6 0 105 332.363 6 ↓

    Analogs

    5297418
    5297418

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N'-bis[4-(aminocarbonyl)phenyl]hexanediamide N,N'-bis[4-(aminocarbonyl)phenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-7-O Trypanosoma Brucei Brucei (cluster #7 Of 7), Other Other 2800 0.28 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 1100 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) 1.11 -6.13 -22.6 6 8 0 144 382.42 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nifuroxime Nifuroxime

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 1260 0.75 Functional ≤ 10μM
    Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 680 0.78 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) 1.70 1.04 -12.19 1 6 0 92 156.097 2 ↓

    Analogs

    1258940
    1258940
    5757146
    5757146
    34565582
    34565582

    Draw Identity 99% 90% 80% 70%

    Popular Name: Benzidine Benzidine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 1420 0.58 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) 1.89 3.66 -4.96 4 2 0 52 184.242 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-Methyl-2-((4-(methylthio)phenoxy)methyl)-5-nitro-1H-imidazole 1-Methyl-2-((4-(methylthio)pheno…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 1000 0.44 Functional ≤ 10μM
    Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 700 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) 2.27 1.08 -9.3 0 6 0 72 279.321 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3R)-3-cyanoquinuclidin-3-yl] [(3R)-3-cyanoquinuclidin-3-yl]

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 900 0.60 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.89 3.05 -8.76 0 4 0 53 194.234 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3S)-3-cyanoquinuclidin-3-yl] [(3S)-3-cyanoquinuclidin-3-yl]

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 900 0.60 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.89 3.06 -8.8 0 4 0 53 194.234 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-nitrofuran-2-carbaldehyde-hydrazone 5-nitrofuran-2-carbaldehyde-hydr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 2300 0.72 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.50 1.03 -22.52 2 6 0 97 155.113 2 ↓

    Analogs

    1758871
    1758871

    Draw Identity 99% 90% 80% 70%

    Popular Name: 55368-40-6; Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis-, dihydrochloride; nsc305831 55368-40-6; Benzenecarboximidami…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
    TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
    Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 7 0.50 Functional ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 16 0.47 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 16 0.47 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 6400 0.32 Functional ≤ 10μM
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 6400 0.32 Functional ≤ 10μM
    Z50468-4-O Giardia Intestinalis (cluster #4 Of 4), Other Other 440 0.39 Functional ≤ 10μM
    Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 5 0.51 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 4500 0.33 Functional ≤ 10μM
    Z80035-5-O B16 (Melanoma Cells) (cluster #5 Of 7), Other Other 9200 0.31 Functional ≤ 10μM
    Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 6400 0.32 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 6700 0.31 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.57 5.7 -76.45 8 5 2 116 306.369 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[3-(4-phenoxyphenyl)-1H-pyrazol-5-yl]morpholine 4-[3-(4-phenoxyphenyl)-1H-pyrazo…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 8000 0.30 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 1000 0.35 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.82 8.49 -8.53 1 5 0 50 321.38 4 ↓

    Analogs

    40148797
    40148797

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1R)-1-(3,4-dichlorophenyl)-2-[2-imino-3-[2-(1-piperidyl)ethyl]benzimidazol-1-yl]ethanol (1R)-1-(3,4-dichlorophenyl)-2-[2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 200 0.32 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 9000 0.24 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.67 13.94 -104.23 4 5 2 60 435.399 6 ↓
    Hi High (pH 8-9.5) 0.67 11.72 -34.26 3 5 1 58 434.391 6 ↓

    Analogs

    40148797
    40148797

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S)-1-(3,4-dichlorophenyl)-2-[2-imino-3-[2-(1-piperidyl)ethyl]benzimidazol-1-yl]ethanol (1S)-1-(3,4-dichlorophenyl)-2-[2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 200 0.32 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 9000 0.24 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.67 13.98 -106.76 4 5 2 60 435.399 6 ↓
    Hi High (pH 8-9.5) 0.67 11.77 -35.34 3 5 1 58 434.391 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzyl-3-(2-{2-[2-(3-benzyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]ethoxy}ethyl)-1,3-dihydro-2H-benzimidazol-2-imine 1-benzyl-3-(2-{2-[2-(3-benzyl-2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 1300 0.20 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) -2.08 22.46 -69.21 4 8 2 88 562.718 13 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-phenoxyethyl)-3-[2-(1-piperidyl)ethyl]benzimidazol-3-ium-2-amine 1-(2-phenoxyethyl)-3-[2-(1-piper…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 600 0.32 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.25 14.93 -97.93 3 5 2 49 366.509 7 ↓
    Hi High (pH 8-9.5) 0.25 12.72 -28.22 2 5 1 47 365.501 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Phenoxynaphthalene-1,4-dione 2-Phenoxynaphthalene-1,4-dione

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1260 0.43 Functional ≤ 10μM
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 1260 0.43 Functional ≤ 10μM
    Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 80 0.52 Functional ≤ 10μM
    Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 5920 0.39 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.35 8.65 -8.33 0 3 0 43 250.253 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Fascaplysin Fascaplysin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 550 0.42 Binding ≤ 10μM
    CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 184 0.45 Functional ≤ 10μM
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 630 0.41 Functional ≤ 10μM
    Z80021-2-O A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other Other 5200 0.35 Functional ≤ 10μM
    Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 4900 0.35 Functional ≤ 10μM
    Z80192-1-O KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 4600 0.36 Functional ≤ 10μM
    Z80214-1-O M14 (Melanoma Cells) (cluster #1 Of 3), Other Other 920 0.40 Functional ≤ 10μM
    Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 1500 0.39 Functional ≤ 10μM
    Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 9300 0.34 Functional ≤ 10μM
    Z80488-1-O SK-MEL-5 (Melanoma Cells) (cluster #1 Of 3), Other Other 2000 0.38 Functional ≤ 10μM
    Z80498-1-O SN12C (Renal Carcinoma Cells) (cluster #1 Of 3), Other Other 4200 0.36 Functional ≤ 10μM
    Z80559-1-O U251 (cluster #1 Of 3), Other Other 3600 0.36 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4200 0.36 Functional ≤ 10μM
    Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 5000 0.35 Functional ≤ 10μM
    Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 600 0.41 Functional ≤ 10μM
    Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 4200 0.36 Functional ≤ 10μM
    Z81245-3-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #3 Of 6), Other Other 560 0.42 Functional ≤ 10μM
    Z81246-2-O MDA-N (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 560 0.42 Functional ≤ 10μM
    Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 360 0.43 Functional ≤ 10μM
    Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 9600 0.33 Functional ≤ 10μM
    Z81281-2-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 5), Other Other 4500 0.36 Functional ≤ 10μM
    Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 4500 0.36 Functional ≤ 10μM
    Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3700 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) 0.28 0.73 -32.06 1 3 1 36 271.299 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-Methylsulfanyl-phenyl)-guanidine N-(4-Methylsulfanyl-phenyl)-guan…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 1300 0.69 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 5900 0.61 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) 1.30 -2.71 -33.56 5 3 1 63 182.272 3 ↓

    Analogs

    6350097
    6350097

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-(diethylamino)phenyl]guanidine 1-[4-(diethylamino)phenyl]guanidine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5700 0.49 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 2400 0.52 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) 1.60 5.42 -22.24 5 4 0 69 207.301 4 ↓
    Hi High (pH 8-9.5) 1.73 5.86 -29.19 5 4 1 67 207.301 5 ↓
    Mid Mid (pH 6-8) 1.73 5.97 -19.11 6 4 0 68 208.309 5 ↓

    Analogs

    968362
    968362
    5735828
    5735828
    7997825
    7997825

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nifurtimox Nifurtimox

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 4300 0.40 Functional ≤ 10μM
    Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 6000 0.38 Functional ≤ 10μM
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 9500 0.37 Functional ≤ 10μM
    Z50691-1-O Trypanosoma Brucei Gambiense (cluster #1 Of 1), Other Other 260 0.49 Functional ≤ 10μM
    Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 2000 0.42 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.71 1.85 -30.01 0 8 0 109 287.297 3 ↓

    Analogs

    5735828
    5735828
    7997825
    7997825
    542
    542

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nifurtimox Nifurtimox

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 4300 0.40 Functional ≤ 10μM
    Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 6000 0.38 Functional ≤ 10μM
    Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 9500 0.37 Functional ≤ 10μM
    Z50691-1-O Trypanosoma Brucei Gambiense (cluster #1 Of 1), Other Other 260 0.49 Functional ≤ 10μM
    Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 2000 0.42 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.71 1.85 -29.86 0 8 0 109 287.297 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pafuramidine Pafuramidine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 16 0.40 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 5 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) 1.97 7.81 -15.67 4 7 0 108 364.405 6 ↓
    Mid Mid (pH 6-8) 2.10 8.16 -42.67 5 7 1 108 365.413 7 ↓
    Mid Mid (pH 6-8) 2.23 8.09 -73.65 6 7 2 107 366.421 8 ↓

    Analogs

    13507556
    13507556
    34661063
    34661063

    Draw Identity 99% 90% 80% 70%

    Popular Name: Geranyl-PP Geranyl-PP

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-6-O Trypanosoma Brucei Rhodesiense (cluster #6 Of 7), Other Other 3710 0.40 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) 1.53 6.17 -241.74 0 7 -3 122 311.187 8 ↓
    Mid Mid (pH 6-8) 1.53 5.02 -121.89 1 7 -2 119 312.195 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Geranyl-PP Geranyl-PP

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-6-O Trypanosoma Brucei Rhodesiense (cluster #6 Of 7), Other Other 3710 0.40 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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DIMINAZENE ACETURATE DIMINAZENE ACETURATE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z103192-2-O Trypanosoma Evansi (cluster #2 Of 2), Other Other 18 0.52 Functional ≤ 10μM
    Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 20 0.51 Functional ≤ 10μM
    Z50420-7-O Trypanosoma Brucei Brucei (cluster #7 Of 7), Other Other 3 0.57 Functional ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 190 0.45 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 8900 0.34 Functional ≤ 10μM
    Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 6), Other Other 5000 0.35 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.39 -5.91 -77.64 9 7 2 139 283.339 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-amidinophenyl)benzofuran-5-carboxamidine 2-(4-amidinophenyl)benzofuran-5-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50426-4-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other Other 47 0.49 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 990 0.40 Functional ≤ 10μM
    Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 3 0.57 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 1900 0.38 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.93 -3.98 -78.76 8 5 2 116 280.331 3 ↓

    Analogs

    4521067
    4521067

    Draw Identity 99% 90% 80% 70%

    Popular Name: oxazine 1 perchlorate oxazine 1 perchlorate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5 0.48 Functional ≤ 10μM
    Z50459-8-O Leishmania Donovani (cluster #8 Of 8), Other Other 214 0.39 Functional ≤ 10μM
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 36 0.43 Functional ≤ 10μM
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 228 0.39 Functional ≤ 10μM
    Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 6700 0.30 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.82 11.31 -9.05 0 4 0 31 324.448 6 ↓
    Ref Reference (pH 7) 0.96 10.23 -19.87 0 4 1 32 324.448 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-Indan-5-yl-guanidine N-Indan-5-yl-guanidine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 950 0.65 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 990 0.65 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) 1.29 5.39 -32.96 5 3 1 64 176.243 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DAPI DAPI

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 3 0.57 Functional ≤ 10μM
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 18 0.52 Functional ≤ 10μM
    Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 860 0.40 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.58 3.85 -76.3 9 5 2 119 279.347 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4,4'-(Propane-1,3-diylbis(oxy))bis(3-bromobenzimidamide) bis(2-hydroxyethanesulfonate) 4,4'-(Propane-1,3-diylbis(oxy))b…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 535 0.35 Binding ≤ 10μM
    THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 946 0.34 Binding ≤ 10μM
    UROK-1-E Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic Eukaryotes 1570 0.33 Binding ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 16 0.44 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1170 0.33 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 19 0.43 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 6400 0.29 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.19 -6.15 -84.43 8 6 2 121 472.181 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3-Di(4-imidazolino-2-methoxyphenoxy)propane lactate; 1H-Imidazole, 2,2'-(1,3-propanediylbis(oxy(3-methoxy-4,1-phenylene)))bis(4,5-dihydro-, lactate; LS-121504; Propanoic acid, 2-hydroxy-, compd. with 2,2'-(1,3-propanediylbis(oxy(3-methoxy-4,1-phenylene) 1,3-Di(4-imidazolino-2-methoxyph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 55 0.33 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 90 0.32 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.86 -5.26 -75.94 4 8 2 88 426.517 10 ↓

    Analogs

    6535287
    6535287
    6535291
    6535291
    6535292
    6535292
    34928597
    34928597

    Draw Identity 99% 90% 80% 70%

    Popular Name: Pentamidine isethionate Pentamidine isethionate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    S100B-2-E S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
    ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 1160 0.33 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 2300 0.32 Binding ≤ 10μM
    Z104302-2-O Glutamate NMDA Receptor (cluster #2 Of 7), Other Other 3060 0.31 Binding ≤ 10μM
    Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 1110 0.33 Functional ≤ 10μM
    Z101870-2-O Leishmania Guyanensis (cluster #2 Of 2), Other Other 900 0.34 Functional ≤ 10μM
    Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 84 0.40 Functional ≤ 10μM
    Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 9100 0.28 Functional ≤ 10μM
    Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 6 0.46 Functional ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 3 0.48 Functional ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 251 0.37 Functional ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 6 0.46 Functional ≤ 10μM
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 460 0.35 Functional ≤ 10μM
    Z50458-4-O Leishmania Braziliensis (cluster #4 Of 4), Other Other 9800 0.28 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 9800 0.28 Functional ≤ 10μM
    Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 7500 0.29 Functional ≤ 10μM
    Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 9568 0.28 Functional ≤ 10μM
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 7100 0.29 Functional ≤ 10μM
    Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 3815 0.30 Functional ≤ 10μM
    Z50468-4-O Giardia Intestinalis (cluster #4 Of 4), Other Other 4079 0.30 Functional ≤ 10μM
    Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 2942 0.31 Functional ≤ 10μM
    Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 3 0.48 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2500 0.31 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 50 0.41 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 40 0.41 Functional ≤ 10μM
    Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 2100 0.32 Functional ≤ 10μM
    Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 1030 0.34 ADME/T ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 2700 0.31 ADME/T ≤ 10μM
    Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 6000 0.29 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.49 5.45 -74.02 8 6 2 122 342.443 10 ↓
    Hi High (pH 8-9.5) 1.68 1.99 -2.42 1 1 0 20 114.188 1 ↓

    Analogs

    4891662
    4891662
    6535291
    6535291

    Draw Identity 99% 90% 80% 70%

    Popular Name: MI MI

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 924 0.32 Binding ≤ 10μM
    THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 224 0.36 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 2700 0.30 Binding ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 15 0.42 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1970 0.31 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 36 0.40 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) 2.00 -4.42 -72.39 8 6 2 121 356.47 11 ↓

    Analogs

    6092591
    6092591
    6535291
    6535291

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[4-(N'-hydroxycarbamimidoyl)phenoxy]pentoxy]benzamidine 4-[5-[4-(N'-hydroxycarbamimidoyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 234 0.36 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 289 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) 1.42 4.26 -40.25 7 7 1 129 357.434 10 ↓
    Lo Low (pH 4.5-6) 1.42 4.21 -74.96 8 7 2 130 358.442 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4,6,8-trimethyl-N-(4,4,6-trimethyl-1H-pyrimidin-2-yl)quinazolin-2-amine 4,6,8-trimethyl-N-(4,4,6-trimeth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 6000 0.32 Functional ≤ 10μM
    Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 5300 0.32 Functional ≤ 10μM
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 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) 4.32 12.63 -36.95 2 5 1 64 310.425 2 ↓
    Hi High (pH 8-9.5) 1.22 12.49 -16.64 2 5 0 64 309.417 2 ↓
    Mid Mid (pH 6-8) 1.41 12.63 -13.25 2 5 0 64 309.417 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: MI MI

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 3300 0.33 Binding ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 6 0.50 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1500 0.35 Functional ≤ 10μM
    Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 10000 0.30 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 7 0.50 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 8800 0.31 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.72 3.89 -75.76 8 6 2 122 314.389 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: IG-8801 IG-8801

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50418-6-O Trypanosoma Brucei (cluster #6 Of 6), Other Other 5400 0.49 Functional ≤ 10μM
    Z50725-4-O Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other Other 5400 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) -2.50 -3.35 -173.27 3 8 -2 148 261.107 5 ↓
    Mid Mid (pH 6-8) -2.50 -4.49 -96.88 4 8 -1 145 262.115 5 ↓

    Analogs

    75389
    75389

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,5-dimethoxybenzoic-acid-(2,2,4-trimethyl-1H-quinolin-6-yl)-ester 3,5-dimethoxybenzoic-acid-(2,2,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 54 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) 4.91 2.02 -10.51 1 5 0 56 353.418 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,2,4-Trimethyl-1,2-dihydroquinolin-6-ol 2,2,4-Trimethyl-1,2-dihydroquino…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 780 0.61 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) 2.52 -1.63 -4.93 2 2 0 32 189.258 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: piperonyl-(2,2,4-trimethyl-1H-quinolin-6-yl)-ester piperonyl-(2,2,4-trimethyl-1H-qu…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 300 0.37 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.76 1.15 -10.13 1 5 0 56 337.375 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: acetic-acid-(1-acetyl-2,2,4-trimethyl-6-quinolyl)-ester acetic-acid-(1-acetyl-2,2,4-trim…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 5300 0.37 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.16 3.7 -10.64 0 4 0 46 273.332 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-methoxy-5-[3-(methylthio)-1,2,4-triazin-5-yl]-1,2,4-triazine 3-methoxy-5-[3-(methylthio)-1,2,…

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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
    Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 8600 0.44 Functional ≤ 10μM
    Z50459-3-O Leishmania Donovani (cluster #3 Of 8), Other Other 8000 0.45 Functional ≤ 10μM
    Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 5700 0.46 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.53 -0.95 -6.21 0 7 0 87 236.26 3 ↓

    Analogs

    13858905
    13858905

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6966-25-2; nsc18758; sulfuric acid compound with N-(4'-((amino(imino)methyl)amino)[1,1'-biphenyl]-4-yl)guanidine (1:1) 6966-25-2; nsc18758; sulfuric ac…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 270 0.46 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) 1.60 6.02 -71.5 10 6 2 127 270.34 5 ↓
    Hi High (pH 8-9.5) 1.47 5.5 -37.19 9 6 1 128 269.332 4 ↓

    Analogs

    1571100
    1571100

    Draw Identity 99% 90% 80% 70%

    Popular Name: EINECS 230-888-7; Guanidine, N,N'''-1,6-hexanediylbis-, dihydrochloride; Guanidine, hexanedi-, dihydrochloride; Hexamethylenediguanidine dihydrochloride; Hexanediguanidine dihydrochloride; LS-73701; N,N'''-1,6-Hexanediylbisguanidine dihydrochloride; NSC 3 EINECS 230-888-7; Guanidine, N,N…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50426-5-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #5 Of 9), Other Other 445 0.64 Functional ≤ 10μM
    Z50725-5-O Trypanosoma Brucei Rhodesiense (cluster #5 Of 7), Other Other 8050 0.51 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.41 2.46 -70.53 10 6 2 127 202.306 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BRN 3418497; Guanidine, 4,4'-methylenediphenyldi-; LS-73786; p,p'-Diguanidinodiphenylmethane BRN 3418497; Guanidine, 4,4'-met…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 32 0.50 Functional ≤ 10μM
    Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 161 0.45 Functional ≤ 10μM
    Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 6), Other Other 2800 0.37 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.77 -5.22 -71.17 10 6 2 127 284.367 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CHEBI:42177 CHEBI:42177

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50418-1-O Trypanosoma Brucei (cluster #1 Of 6), Other Other 3000 0.43 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 755 0.48 Functional ≤ 10μM
    Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 440 0.49 Functional ≤ 10μM
    Z50459-8-O Leishmania Donovani (cluster #8 Of 8), Other Other 2680 0.43 Functional ≤ 10μM
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 220 0.52 Functional ≤ 10μM
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 600 0.48 Functional ≤ 10μM
    Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 1500 0.45 Functional ≤ 10μM
    Z80695-2-O BE (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 1280 0.46 Functional ≤ 10μM
    Z81240-1-O MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 3950 0.42 Functional ≤ 10μM
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 1050 0.47 ADME/T ≤ 10μM
    Z81057-4-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 5), Other Other 1180 0.46 ADME/T ≤ 10μM
    Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 1120 0.46 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.86 0.21 -16.41 0 2 0 17 232.286 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Risedronate sodium Risedronate sodium

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    And 36 More

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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

    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: Ibandronate sodium Ibandronate sodium

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    And 33 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FDFT-2-E Squalene Synthetase (cluster #2 Of 4), Eukaryotic Eukaryotes 640 0.46 Binding ≤ 10μM
    FPPS-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 480 0.47 Binding ≤ 10μM
    Z50725-4-O Trypanosoma Brucei Rhodesiense (cluster #4 Of 7), Other Other 960 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) -0.56 -0.37 -173.95 3 8 -2 148 317.215 9 ↓
    Hi High (pH 8-9.5) -0.56 0.81 -304.39 2 8 -3 151 316.207 9 ↓
    Mid Mid (pH 6-8) -0.56 -1.47 -87.19 4 8 -1 145 318.223 9 ↓

    Parameters Provided:

    annotation.name = Z50725
anotation.type = F10
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 'Z50725' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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    //zinc12.docking.org/results/combination?annotation.name=Z50725&filter.purchasability=purchasable

    Embed Link to Results

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