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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Bepridil hydrochloride Bepridil hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6260 0.27 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 550 0.32 Functional ≤ 10μM
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 4800 0.28 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2500 0.29 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.97 14.18 -37.2 1 3 1 17 367.557 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Bepridil hydrochloride Bepridil hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6260 0.27 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 550 0.32 Functional ≤ 10μM
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 4800 0.28 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2500 0.29 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.97 14.18 -37.61 1 3 1 17 367.557 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[5-(4-iodophenyl)-2-furyl]methylene]-4-keto-2-thioxo-thiazolidin-3-yl]acetate 2-[(5Z)-5-[[5-(4-iodophenyl)-2-f…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 5600 0.31 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.40 10.59 -58.37 0 5 -1 75 470.289 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-keto-2-thioxo-thiazolidin-3-yl]acetate 2-[(5Z)-5-[[5-(3,4-dichloropheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 260 0.37 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.60 10.45 -61.89 0 5 -1 75 413.283 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-[(5-phenyl-2-thienyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-dione 5-[(5-phenyl-2-thienyl)methylene…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 1200 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.45 7.08 -9.89 2 4 0 66 314.391 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC006037 DNC006037

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 3000 0.32 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.47 -1.93 -12.36 2 6 0 88 362.794 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID (E)-3-(5((5-(4-CHLOROPHENYL)FURA…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 1700 0.32 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.26 -0.71 -57.04 0 5 -1 75 392.865 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-5-[[5-(4-chlorophenyl)-2-furyl]methylene]-6-hydroxy-2-sulfanyl-pyrimidin-4-one (5Z)-5-[[5-(4-chlorophenyl)-2-fu…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 4400 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.95 6.68 -44.59 1 5 -1 82 331.76 2 ↓
    Mid Mid (pH 6-8) 2.95 6.68 -42.84 1 5 -1 82 331.76 2 ↓
    Lo Low (pH 4.5-6) 2.49 7.76 -12.8 2 5 0 79 332.768 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-{[5-(3,4-dichlorophenyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione 5-{[5-(3,4-dichlorophenyl)-2-fur…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 2100 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.10 -2.14 -11.14 2 5 0 78 367.213 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic acid [4-(2,5-dimethyl-1H-pyrrol-1-yl)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 900 0.50 Binding ≤ 10μM
    Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 2100 0.47 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) 2.06 8.97 -45.21 0 3 -1 45 228.271 3 ↓

    Analogs

    5719869
    5719869
    5756701
    5756701

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(5Z)-5-[(3-bromo-4-methoxy-phenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic 3-[(5Z)-5-[(3-bromo-4-methoxy-ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 5200 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.20 7.61 -57.1 0 5 -1 71 401.283 5 ↓

    Analogs

    1514227
    1514227
    39382326
    39382326
    39382327
    39382327
    39892037
    39892037
    39892046
    39892046

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 5200 0.26 Binding ≤ 10μM
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 900 0.30 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.59 5.19 -55.49 2 8 -1 115 436.926 6 ↓

    Analogs

    16693752
    16693752
    6573984
    6573984

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridylidene)methyl]-2-furyl]benzenesulfonamide 4-[5-[(Z)-(5-cyano-4-methyl-2,6-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KLKB1-2-E Plasma Kallikrein (cluster #2 Of 3), Eukaryotic Eukaryotes 5500 0.27 Binding ≤ 10μM
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 8300 0.26 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.50 3.02 -28.99 3 8 0 147 383.385 3 ↓
    Hi High (pH 8-9.5) 1.96 0.31 -70.87 2 8 -1 150 382.377 3 ↓

    Analogs

    3618841
    3618841

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-chloro-2-[5-[(Z)-(dioxoBLAHylidene)methyl]-2-furyl]benzoic 5-chloro-2-[5-[(Z)-(dioxoBLAHyli…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 800 0.25 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.55 12.38 -65.69 0 7 -1 105 509.972 3 ↓

    Analogs

    32086966
    32086966
    3639947
    3639947

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]-2-furyl]methylene]-4-keto-2-thioxo-thiazolidin-3- 2-[(5Z)-5-[[5-[2-chloro-5-(trifl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 190 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.82 10.93 -58.74 0 5 -1 75 446.835 5 ↓

    Analogs

    4837034
    4837034
    33332350
    33332350

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    Popular Name: 2-chloro-5-[4-(4-isopropylbenzylidene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid 2-chloro-5-[4-(4-isopropylbenzyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 900 0.31 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.76 2.33 -61.52 0 5 -1 75 381.839 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-4-keto-5-[[5-(2-nitrophenyl)-2-furyl]methylene]-2-thioxo-thiazolidin-3-yl]acetate 2-[(5Z)-4-keto-5-[[5-(2-nitrophe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 3100 0.30 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.23 0.1 -73.89 0 8 -1 121 389.39 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[5-(4-bromophenyl)-2-furyl]methylene]-4-keto-2-thioxo-thiazolidin-3-yl]acetate 2-[(5Z)-5-[[5-(4-bromophenyl)-2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 850 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.12 10.11 -58.5 0 5 -1 75 423.289 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: {[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]thio}acetic acid {[4-(2,5-dimethyl-1H-pyrrol-1-yl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2090 0.44 Binding ≤ 10μM
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 4600 0.42 Binding ≤ 10μM
    Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 4000 0.42 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.32 9.44 -43.47 0 3 -1 45 260.338 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-hydroxy-5-[5-[(Z)-(2-imino-4-oxo-3-thiazol-2-yl-thiazolidin-5-ylidene)methyl]-2-furyl]benzoic 2-hydroxy-5-[5-[(Z)-(2-imino-4-o…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 5600 0.26 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.04 -1.81 -69.39 2 8 -1 132 412.428 4 ↓

    Analogs

    33383103
    33383103

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[5-[[1-(4-chlorophenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]-2-furyl]benzoic 4-[5-[[1-(4-chlorophenyl)-3,5-di…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 7200 0.25 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.85 0.06 -58.3 1 7 -1 108 407.789 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(5Z)-5-[[5-(4-chlorophenyl)-2-furyl]methylene]-4-keto-2-thioxo-thiazolidin-3-yl]acetate 2-[(5Z)-5-[[5-(4-chlorophenyl)-2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 900 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.99 -0.41 -59.29 0 5 -1 75 378.838 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5Z)-5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic (5Z)-5-(1,3-benzothiazol-2-ylimi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 9700 0.25 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.50 5.37 -86.25 0 9 -2 138 414.424 4 ↓
    Ref Reference (pH 7) 1.14 6.25 -96.9 1 9 -2 140 414.424 5 ↓
    Lo Low (pH 4.5-6) 1.14 6.29 -55.59 2 9 -1 141 415.432 5 ↓

    Analogs

    8437621
    8437621
    14285467
    14285467

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Octadecene-1,3-diol, 2-(dimethylamino)-, (S-(R*,S*-(E)))-; C20H41NO2; LS-172527; N,N-DMS; N,N-dimethylsphingosine 4-Octadecene-1,3-diol, 2-(dimeth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CETP-2-E Cholesteryl Ester Transfer Protein (cluster #2 Of 3), Eukaryotic Eukaryotes 6300 0.32 Binding ≤ 10μM
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 2300 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.30 10.79 -30.67 3 3 1 45 328.561 16 ↓
    Hi High (pH 8-9.5) 6.30 8.34 -4.05 2 3 0 44 327.553 16 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CGS-27023A CGS-27023A

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 1200 0.31 Binding ≤ 10μM
    ADA10-1-E ADAM10 (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.31 Binding ≤ 10μM
    ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 41 0.38 Binding ≤ 10μM
    BMP1-1-E Bone Morphogenetic Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.29 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 8600 0.26 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 7800 0.26 Binding ≤ 10μM
    MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 96 0.36 Binding ≤ 10μM
    MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
    MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
    MMP14-2-E Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
    MMP16-1-E Matrix Metalloproteinase 16 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
    MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 15 0.41 Binding ≤ 10μM
    MMP25-1-E Matrix Metalloproteinase-25 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
    MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
    MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 736 0.32 Binding ≤ 10μM
    MMP8-1-E Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
    MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.41 Binding ≤ 10μM
    Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 50 0.38 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.37 3.65 -24.43 2 8 0 109 393.465 8 ↓
    Hi High (pH 8-9.5) 1.55 1.28 -51.2 1 8 -1 115 392.457 8 ↓
    Hi High (pH 8-9.5) 1.37 3.89 -61.96 1 8 -1 112 392.457 8 ↓

    Analogs

    5162495
    5162495
    1706914
    1706914

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Amino-2-((4-aminophenyl)amino)benzenesulfonic acid 5-Amino-2-((4-aminophenyl)amino)…

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    Vendors

    And 21 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 560 0.46 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -1.00 -9.7 -50.28 5 6 -1 121 278.313 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl 3-[4-(2-ethoxy-2-oxoethyl)-2-(hydroxyiminomethyl)-1H-pyrrol-3-yl]propanoate hydrochloride ethyl 3-[4-(2-ethoxy-2-oxoethyl)…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 5900 0.35 Binding ≤ 10μM
    Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 3800 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) 2.41 5.6 -12.18 2 7 0 101 296.323 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-thienyl]-4-chlorobenzenesulfonamide N-[3-(1,3-benzothiazol-2-yl)-4-m…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 7800 0.28 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.82 8.55 -41.76 0 4 -1 61 419.96 4 ↓
    Mid Mid (pH 6-8) 5.82 7.74 -12.04 1 4 0 59 420.968 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BISINDOLYLMALEIMIDE I BISINDOLYLMALEIMIDE I

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    And 13 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 1500 0.26 Binding ≤ 10μM
    CCNB1-2-E G2/mitotic-specific Cyclin B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.25 Binding ≤ 10μM
    CCNB2-2-E G2/mitotic-specific Cyclin B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.25 Binding ≤ 10μM
    CCNB3-2-E G2/mitotic-specific Cyclin B3 (cluster #2 Of 2), Eukaryotic Eukaryotes 2300 0.25 Binding ≤ 10μM
    CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 2300 0.25 Binding ≤ 10μM
    GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 190 0.30 Binding ≤ 10μM
    KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
    KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
    KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
    KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.34 Binding ≤ 10μM
    KPCI-2-E Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic Eukaryotes 3463 0.25 Binding ≤ 10μM
    KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
    KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
    KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
    PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.34 Binding ≤ 10μM
    SIRT2-3-E NAD-dependent Deacetylase Sirtuin 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 7300 0.23 Binding ≤ 10μM
    Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 990 0.27 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.83 11.34 -49.9 3 6 1 75 413.501 6 ↓
    Hi High (pH 8-9.5) 3.83 8.86 -11.87 2 6 0 74 412.493 6 ↓

    Parameters Provided:

    target.name = LEF-1-B
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

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

    Permalink

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

    Embed Link to Results

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