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

    Analogs

    33799539
    33799539
    44608728
    44608728

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 1-(3,4-Dihydroxyphenyl)-7-(4-hyd…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 9000 0.27 Binding ≤ 10μM
    Z103192-1-O Trypanosoma Evansi (cluster #1 Of 2), Other Other 1100 0.32 Functional ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 870 0.33 Functional ≤ 10μM
    Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 4300 0.29 Functional ≤ 10μM
    Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 3200 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) 2.00 5.08 -23.37 3 6 0 104 354.358 7 ↓
    Hi High (pH 8-9.5) 2.74 4.03 -56.48 3 6 -1 110 353.35 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Bisdemethoxycurcumin Bisdemethoxycurcumin

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    And 18 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MTSI-1-B CpG DNA Methylase (cluster #1 Of 2), Bacterial Bacteria 30 0.46 Binding ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 9500 0.31 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.67 7.14 -18.47 2 4 0 75 308.333 6 ↓
    Hi High (pH 8-9.5) 3.41 5.47 -57.57 2 4 -1 81 307.325 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 7 More

    Activity (Go SEA)

    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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    And 7 More

    Activity (Go SEA)

    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: (E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (E)-1,7-Bis(4-hydroxy-3-methoxyp…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z103192-1-O Trypanosoma Evansi (cluster #1 Of 2), Other Other 170 0.36 Functional ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 82 0.38 Functional ≤ 10μM
    Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 8900 0.27 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.32 6.87 -13.68 2 5 0 76 356.418 9 ↓

    Analogs

    33799539
    33799539
    44608728
    44608728

    Draw Identity 99% 90% 80% 70%

    Popular Name: Curcumin Curcumin

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    And 53 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MTSI-1-B CpG DNA Methylase (cluster #1 Of 2), Bacterial Bacteria 30 0.39 Binding ≤ 10μM
    A4-1-E Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic Eukaryotes 800 0.32 Binding ≤ 10μM
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 2410 0.29 Binding ≤ 10μM
    CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 3480 0.28 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 6850 0.27 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 5090 0.27 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 380 0.33 Binding ≤ 10μM
    CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 4970 0.28 Binding ≤ 10μM
    CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 9460 0.26 Binding ≤ 10μM
    CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 9940 0.26 Binding ≤ 10μM
    CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 9300 0.26 Binding ≤ 10μM
    CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 4050 0.28 Binding ≤ 10μM
    DHB3-1-E Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.26 Binding ≤ 10μM
    KPCE-5-E Protein Kinase C Epsilon (cluster #5 Of 5), Eukaryotic Eukaryotes 8810 0.26 Binding ≤ 10μM
    LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
    LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 8000 0.26 Binding ≤ 10μM
    MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8500 0.26 Binding ≤ 10μM
    NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 6000 0.27 Binding ≤ 10μM
    PGH1-6-E Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic Eukaryotes 8800 0.26 Binding ≤ 10μM
    Q8HY88-1-E Potassium Channel Subfamily K Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.31 Binding ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4300 0.28 ADME/T ≤ 10μM
    Z103192-1-O Trypanosoma Evansi (cluster #1 Of 2), Other Other 2000 0.30 Functional ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 4800 0.28 Functional ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 4210 0.28 Functional ≤ 10μM
    Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 10 0.41 Functional ≤ 10μM
    Z50518-1-O Human Herpesvirus 4 (cluster #1 Of 5), Other Other 10 0.41 Functional ≤ 10μM
    Z50600-2-O Vaccinia Virus (cluster #2 Of 2), Other Other 10 0.41 Functional ≤ 10μM
    Z50602-1-O Human Herpesvirus 1 (cluster #1 Of 5), Other Other 10 0.41 Functional ≤ 10μM
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 37 0.39 Functional ≤ 10μM
    Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 10 0.41 Functional ≤ 10μM
    Z50658-4-O Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other Other 37 0.39 Functional ≤ 10μM
    Z80186-2-O K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other Other 6810 0.27 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5580 0.27 Functional ≤ 10μM
    Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 9700 0.26 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7700 0.27 Functional ≤ 10μM
    Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 8300 0.26 Functional ≤ 10μM
    Z80548-3-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other Other 1210 0.31 Functional ≤ 10μM
    Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 5000 0.27 Functional ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 8500 0.26 Functional ≤ 10μM
    Z81186-1-O LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other Other 6500 0.27 Functional ≤ 10μM
    Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 7600 0.27 Functional ≤ 10μM
    Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 4), Other Other 9000 0.26 ADME/T ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 8700 0.26 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.30 7.14 -22.28 2 6 0 93 368.385 8 ↓
    Hi High (pH 8-9.5) 3.05 5.47 -58.07 2 6 -1 99 367.377 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3',4',7-Trihydroxyisoflavone 3',4',7-Trihydroxyisoflavone

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    And 3 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 38 0.52 Binding ≤ 10μM
    TYRO-1-E Tyrosinase (cluster #1 Of 2), Eukaryotic Eukaryotes 5230 0.37 Binding ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 7100 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) 2.07 -3.11 -13.08 3 5 0 90 270.24 1 ↓

    Analogs

    3861787
    3861787
    3861788
    3861788

    Draw Identity 99% 90% 80% 70%

    Popular Name: Puromycin Puromycin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 37 0.31 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 220 0.27 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 230 0.27 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 420 0.26 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    3861787
    3861787
    3861788
    3861788

    Draw Identity 99% 90% 80% 70%

    Popular Name: puromycin hydrochloride puromycin hydrochloride

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    And 10 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 37 0.31 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 220 0.27 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 230 0.27 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 420 0.26 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Hi High (pH 8-9.5) 2.58 7.12 -5.27 0 2 0 18 174.247 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nifuroxime Nifuroxime

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    And 12 More

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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

    Draw Identity 99% 90% 80% 70%

    Popular Name: Oleanolic acid Oleanolic acid

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    And 16 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 7500 0.22 Binding ≤ 10μM
    PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 7600 0.22 Binding ≤ 10μM
    PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
    GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2250 0.24 Functional ≤ 10μM
    NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 6400 0.22 Functional ≤ 10μM
    Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 4800 0.23 Functional ≤ 10μM
    Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3700 0.23 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.73 12.27 -52.74 1 3 -1 60 455.703 1 ↓
    Lo Low (pH 4.5-6) 6.73 10.3 -5.37 2 3 0 58 456.711 1 ↓

    Analogs

    3978828
    3978828
    3978829
    3978829
    4273370
    4273370
    4273371
    4273371
    4273372
    4273372

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ursolic acid Ursolic acid

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    And 19 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
    DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 8500 0.22 Binding ≤ 10μM
    PA21B-3-E Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic Eukaryotes 2900 0.23 Binding ≤ 10μM
    PA2A-1-E Phospholipase A2 Isozyme PLA-A (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
    PA2GA-3-E Phospholipase A2, Membrane Associated (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
    PA2GD-2-E Group IID Secretory Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
    PA2GE-2-E Group IIE Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
    PA2GF-2-E Group IIF Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
    PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3900 0.23 Binding ≤ 10μM
    PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 6700 0.22 Binding ≤ 10μM
    PYGM-1-E Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.21 Binding ≤ 10μM
    Q7T3S7-1-E Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
    GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1430 0.25 Functional ≤ 10μM
    NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z50418-4-O Trypanosoma Brucei (cluster #4 Of 6), Other Other 4000 0.23 Functional ≤ 10μM
    Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 2200 0.24 Functional ≤ 10μM
    Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 4000 0.23 Functional ≤ 10μM
    Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 1000 0.25 Functional ≤ 10μM
    Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 1800 0.24 Functional ≤ 10μM
    Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 4400 0.23 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.79 12.05 -49.78 1 3 -1 60 455.703 1 ↓
    Lo Low (pH 4.5-6) 6.79 10.29 -5.45 2 3 0 58 456.711 1 ↓

    Analogs

    33799539
    33799539
    44608728
    44608728

    Draw Identity 99% 90% 80% 70%

    Popular Name: Demethoxycurcumin Demethoxycurcumin

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    And 8 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MTSI-1-B CpG DNA Methylase (cluster #1 Of 2), Bacterial Bacteria 30 0.42 Binding ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 5900 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 7.14 -20.38 2 5 0 84 338.359 7 ↓
    Hi High (pH 8-9.5) 3.23 6.08 -54.71 2 5 -1 90 337.351 6 ↓

    Analogs

    3978651
    3978651
    3978652
    3978652
    3982475
    3982475
    3982476
    3982476
    4073998
    4073998

    Draw Identity 99% 90% 80% 70%

    Popular Name: Betulin Betulin

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    And 31 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 8900 0.22 Functional ≤ 10μM
    Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 3800 0.24 Functional ≤ 10μM
    Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 6100 0.23 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 7.16 9.02 -2.79 2 2 0 40 442.728 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: 6-Acetonyldihydrochelerythrine 6-Acetonyldihydrochelerythrine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 3900 0.25 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 6600 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) 4.22 1.99 -12.12 0 6 0 57 405.45 4 ↓

    Analogs

    33799539
    33799539
    44608728
    44608728

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,7-Bis-(3,4-dimethoxyphenyl)-5-hydroxy-hepta-1,4,6-trien-3-one 1,7-Bis-(3,4-dimethoxyphenyl)-5-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 770 0.30 Functional ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 8400 0.25 Functional ≤ 10μM
    Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 2800 0.27 Functional ≤ 10μM
    Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 10000 0.24 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1070 0.29 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5400 0.25 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 5900 0.25 Functional ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 3900 0.26 Functional ≤ 10μM
    Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 4900 0.26 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.92 11.26 -23.42 0 6 0 71 396.439 10 ↓
    Hi High (pH 8-9.5) 3.66 11.3 -52.88 0 6 -1 77 395.431 9 ↓

    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: (1E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-diene-3,5-dione (1E,6E)-1,7-bis(3,4-dihydroxyphe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KPCT-3-E Protein Kinase C Theta (cluster #3 Of 3), Eukaryotic Eukaryotes 6570 0.29 Binding ≤ 10μM
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 700 0.34 Binding ≤ 10μM
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 6000 0.29 Binding ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 3400 0.31 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.69 3.01 -24.47 4 6 0 115 340.331 6 ↓
    Hi High (pH 8-9.5) 2.43 3.2 -58.35 4 6 -1 121 339.323 5 ↓

    Analogs

    14504375
    14504375
    33685516
    33685516

    Draw Identity 99% 90% 80% 70%

    Popular Name: Platyphyllenone Platyphyllenone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 2600 0.36 Functional ≤ 10μM
    Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 9900 0.32 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.69 6.89 -9.59 2 3 0 58 296.366 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Gliotoxin Gliotoxin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.40 Binding ≤ 10μM
    FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.40 Binding ≤ 10μM
    ILVB-1-F Acetolactate Synthase Catalytic Subunit, Mitochondrial (cluster #1 Of 1), Fungal Fungi 200 0.45 Binding ≤ 10μM
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 10 0.53 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 3600 0.36 Functional ≤ 10μM
    Z50442-2-O Candida Albicans (cluster #2 Of 4), Other Other 3100 0.37 Functional ≤ 10μM
    Z50476-1-O Tetrahymena Pyriformis (cluster #1 Of 1), Other Other 380 0.43 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3 0.57 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 150 0.45 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 2450 0.37 Functional ≤ 10μM
    Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 5), Other Other 123 0.46 ADME/T ≤ 10μM
    Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 2), Other Other 1000 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) -0.47 1.87 -13.46 2 6 0 81 326.399 1 ↓

    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: Dihydrochelerythrine Dihydrochelerythrine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 800 0.33 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 2000 0.31 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.22 0.41 -10.11 0 5 0 40 349.386 2 ↓

    Analogs

    2149675
    2149675

    Draw Identity 99% 90% 80% 70%

    Popular Name: Genistein Genistein

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5000 0.37 Binding ≤ 10μM
    ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8800 0.35 Binding ≤ 10μM
    ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
    DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2210 0.40 Binding ≤ 10μM
    EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 2600 0.39 Binding ≤ 10μM
    ERR1-1-E Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.56 Binding ≤ 10μM
    ERR2-1-E Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 395 0.45 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 990 0.42 Binding ≤ 10μM
    ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 990 0.42 Binding ≤ 10μM
    MGA-3-E Maltase-glucoamylase (cluster #3 Of 3), Eukaryotic Eukaryotes 2610 0.39 Binding ≤ 10μM
    Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.36 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 950 0.42 Functional ≤ 10μM
    ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 956 0.42 Functional ≤ 10μM
    ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 340 0.45 ADME/T ≤ 10μM
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 4200 0.38 Functional ≤ 10μM
    Z80030-1-O ANN-1 (cluster #1 Of 2), Other Other 8000 0.36 Functional ≤ 10μM
    Z80037-1-O Balb/MK (cluster #1 Of 1), Other Other 9100 0.35 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1000 0.42 Functional ≤ 10μM
    Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 510 0.44 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 956 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) 2.27 1.08 -13.3 3 5 0 91 270.24 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Hirsutenone Hirsutenone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 3200 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) 2.71 2.73 -12.94 4 5 0 98 328.364 7 ↓

    Analogs

    13130926
    13130926

    Draw Identity 99% 90% 80% 70%

    Popular Name: hexahydrocurcumin hexahydrocurcumin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 5900 0.27 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.43 4.59 -15.59 3 6 0 96 374.433 10 ↓

    Analogs

    13130926
    13130926

    Draw Identity 99% 90% 80% 70%

    Popular Name: hexahydrocurcumin hexahydrocurcumin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 5900 0.27 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.43 4.59 -15.59 3 6 0 96 374.433 10 ↓

    Analogs

    344007
    344007

    Draw Identity 99% 90% 80% 70%

    Popular Name: BRD-K06143692-003-01-4 BRD-K06143692-003-01-4

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 6300 0.33 Functional ≤ 10μM
    Z50600-2-O Vaccinia Virus (cluster #2 Of 2), Other Other 5400 0.34 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) 4.31 10.27 -48.33 1 3 1 23 294.374 3 ↓
    Hi High (pH 8-9.5) 4.31 7.8 -7.79 0 3 0 22 293.366 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BERBERINE CHLORIDE BERBERINE CHLORIDE

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    And 99 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 374 0.36 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 9200 0.28 Binding ≤ 10μM
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 1100 0.33 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 800 0.34 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 968 0.34 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 680 0.35 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 130 0.39 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 6270 0.29 Functional ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 7320 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) 0.20 8.91 -32.71 0 5 1 41 336.367 2 ↓

    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

    39173
    39173

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-N-(4-chlorophenyl)-5-nitro-benzamide 2-chloro-N-(4-chlorophenyl)-5-ni…

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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 1500 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) 4.07 0.7 -8.71 1 5 0 74 311.124 3 ↓

    Analogs

    1209669
    1209669
    5749564
    5749564
    8424193
    8424193

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-5-nitro-N-(p-tolyl)benzamide 2-chloro-5-nitro-N-(p-tolyl)benz…

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    And 12 More

    Activity (Go SEA)

    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 7700 0.36 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.84 1.17 -8.86 1 5 0 74 290.706 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-chloro-N-[3-[4-[3-[(6-chloro-2-methoxy-acridin-9-yl)amino]propyl]piperazin-1-yl]propyl]-2-methoxy- 6-chloro-N-[3-[4-[3-[(6-chloro-2…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 2 0.25 Functional ≤ 10μM
    Z50422-3-O Entamoeba Histolytica (cluster #3 Of 5), Other Other 5000 0.15 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 8 0.24 Functional ≤ 10μM
    Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 16 0.23 Functional ≤ 10μM
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other Other 1480 0.17 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) 8.49 15.51 -129.88 5 8 3 78 686.708 12 ↓
    Hi High (pH 8-9.5) 8.49 12.84 -32.97 3 8 1 76 684.692 12 ↓

    Parameters Provided:

    annotation.name = Z50420
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 'Z50420' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=Z50420&filter.purchasability=purchasable

    Embed Link to Results

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