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

    Analogs

    32264723
    32264723
    32264724
    32264724
    1586125
    1586125

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-ethyl-2-[1-(2-hydroxyethoxy)ethyl]naphthalene-1,4-dione 3-ethyl-2-[1-(2-hydroxyethoxy)et…

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    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) 2.03 -0.67 -10.94 1 4 0 63 274.316 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 200 0.30 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 100 0.32 Functional ≤ 10μM
    Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.30 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.30 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.30 Functional ≤ 10μM
    Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 200 0.30 Functional ≤ 10μM
    Z80362 Z80362 P388 (Lymphoma Cells) 100 0.32 Functional ≤ 10μM
    Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 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) 6.07 13.63 -9.27 0 4 0 60 420.549 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 200 0.30 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 100 0.32 Functional ≤ 10μM
    Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 200 0.30 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.30 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.30 Functional ≤ 10μM
    Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 200 0.30 Functional ≤ 10μM
    Z80362 Z80362 P388 (Lymphoma Cells) 100 0.32 Functional ≤ 10μM
    Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 200 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) 6.07 13.66 -9.88 0 4 0 60 420.549 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,4-Naphthalenedione, 2-chloro-3-[trans-4-(4-chlorophenyl)cyclohexyl] 1,4-Naphthalenedione, 2-chloro-3…

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    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) 5.86 12.85 -6.61 0 2 0 34 385.29 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-[(1R)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-en [(2R,3R,4S,5R,6R)-3,4,5-triaceto…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 350 0.21 Functional ≤ 10μM
    Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 300 0.21 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 630 0.20 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 350 0.21 Functional ≤ 10μM
    Z80186 Z80186 K562 (Erythroleukemia Cells) 300 0.21 Functional ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 630 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) 3.01 12.72 -24.82 2 14 0 198 618.588 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetoxy-6-[(1R)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-en [(2R,3S,4S,5R,6R)-3,4,5-triaceto…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 1170 0.19 Functional ≤ 10μM
    Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 430 0.20 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 510 0.20 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1170 0.19 Functional ≤ 10μM
    Z80186 Z80186 K562 (Erythroleukemia Cells) 430 0.20 Functional ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 510 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) 3.01 12.86 -23.9 2 14 0 198 618.588 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(3-methyl-1,4-dioxo-2-naphthyl)-N-[4-[3-[4-(3-methyl-1,4-dioxo-2-naphthyl)butanoylamino]propylamin 4-(3-methyl-1,4-dioxo-2-naphthyl…

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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 4000 0.16 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 4000 0.16 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.03 14.2 -69.6 4 9 1 143 626.774 17 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)-N-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)prop 3-(8-hydroxy-3-methyl-1,4-dioxo-…

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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 2900 0.17 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 2900 0.17 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 9.69 -66.18 6 11 1 184 630.718 15 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3-methyl-1,4-dioxo-2-naphthyl)-N-[3-[3-[3-(3-methyl-1,4-dioxo-2-naphthyl)propanoylamino]propylami 3-(3-methyl-1,4-dioxo-2-naphthyl…

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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 5000 0.17 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 5000 0.17 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) 3.21 11.87 -65.59 4 9 1 143 584.693 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)-N-[3-[3-[3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)prop 3-(8-hydroxy-3-methyl-1,4-dioxo-…

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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 1900 0.18 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 1900 0.18 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) 2.68 8.9 -67.65 6 11 1 184 616.691 14 ↓
    Hi High (pH 8-9.5) 2.68 9.91 -94.91 5 11 0 186 615.683 14 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3-methyl-1,4-dioxo-2-naphthyl)-N-[4-[3-[3-(3-methyl-1,4-dioxo-2-naphthyl)propanoylamino]propylami 3-(3-methyl-1,4-dioxo-2-naphthyl…

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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 2700 0.18 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 2700 0.18 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.48 12.65 -63.97 4 9 1 143 598.72 15 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]benzenesulfonamide 4-methyl-N-[3-(4-methylpiperazin…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.73 7.2 -12.75 1 7 0 87 425.51 4 ↓
    Mid Mid (pH 6-8) 2.73 9.56 -47.52 2 7 1 88 426.518 4 ↓
    Mid Mid (pH 6-8) 3.37 8.7 -50.81 1 7 0 94 425.51 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-(cyclohexylamino)-1,4-dioxo-2-naphthyl]-N-methyl-nitrous N-[3-(cyclohexylamino)-1,4-dioxo…

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    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 7.6 -5.69 1 6 0 79 313.357 4 ↓

    Analogs

    8816139
    8816139

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    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) 4.14 1.29 -6.49 0 4 0 53 364.441 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    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) 4.02 0.23 -10.19 0 6 0 71 434.488 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[(4S)-7-hydroxy-3-isopropylidene-4-methyl-heptyl]naphthalene-1,4-dione 6-[(4S)-7-hydroxy-3-isopropylide…

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    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) 4.61 8.87 -8.4 1 3 0 54 326.436 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[(4R)-7-hydroxy-3-isopropylidene-4-methyl-heptyl]naphthalene-1,4-dione 6-[(4R)-7-hydroxy-3-isopropylide…

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    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) 4.61 8.82 -8.47 1 3 0 54 326.436 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[2-[(1S,2R,6R)-1,2,6-trimethyl-3-oxo-cyclohexyl]ethyl]naphthalene-1,4-dione 6-[2-[(1S,2R,6R)-1,2,6-trimethyl…

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    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) 4.02 10.41 -10.52 0 3 0 51 324.42 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(1R,3S)-3-[2-(5,8-dioxo-2-naphthyl)ethyl]-2,2-dimethyl-4-methylene-cyclohexyl] [(1R,3S)-3-[2-(5,8-dioxo-2-napht…

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    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) 6.38 14.13 -9.69 0 4 0 60 406.522 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[2-[(1S,2S,3S,6R)-2,3-dihydroxy-1,2,6-trimethyl-cyclohexyl]ethyl]naphthalene-1,4-dione 6-[2-[(1S,2S,3S,6R)-2,3-dihydrox…

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    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 5.9 -7.84 2 4 0 75 342.435 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[2-[(1S,2S,3R,6R)-2,3-dihydroxy-1,2,6-trimethyl-cyclohexyl]ethyl]naphthalene-1,4-dione 6-[2-[(1S,2S,3R,6R)-2,3-dihydrox…

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    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 5.81 -7.3 2 4 0 75 342.435 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[2-[(1R,4S,5R)-4,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-5-yl]ethyl]naphthalene-1,4-dione 6-[2-[(1R,4S,5R)-4,6,6-trimethyl…

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    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) 4.54 9.65 -7.95 0 3 0 43 324.42 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[2-[(1S,4R,5R)-4,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-5-yl]ethyl]naphthalene-1,4-dione 6-[2-[(1S,4R,5R)-4,6,6-trimethyl…

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    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) 4.54 9.5 -8.21 0 3 0 43 324.42 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[2-[(1R)-2,2-dimethyl-6-methylene-3-oxo-cyclohexyl]ethyl]naphthalene-1,4-dione 6-[2-[(1R)-2,2-dimethyl-6-methyl…

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    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) 4.02 10.74 -10.27 0 3 0 51 322.404 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-[2-[(1S)-2,2-dimethyl-6-methylene-3-oxo-cyclohexyl]ethyl]naphthalene-1,4-dione 6-[2-[(1S)-2,2-dimethyl-6-methyl…

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    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) 4.02 10.73 -11.04 0 3 0 51 322.404 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[3-(6-aminopurin-9-yl)propylamino]naphthalene-1,4-dione 2-[3-(6-aminopurin-9-yl)propylam…

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    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) 1.71 7.85 -17.51 3 8 0 116 348.366 5 ↓
    Hi High (pH 8-9.5) 2.35 6.94 -48.28 2 8 -1 122 347.358 4 ↓
    Lo Low (pH 4.5-6) 1.26 6.34 -42.44 3 8 1 117 349.374 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-bromo-N-[(2S,3Z)-3-[(2R)-2-ethylhexyl]imino-1,4-dioxo-tetralin-2-yl]furan-2-carboxamide 5-bromo-N-[(2S,3Z)-3-[(2R)-2-eth…

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    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) 5.65 11.35 -12.75 2 6 0 88 473.367 9 ↓
    Hi High (pH 8-9.5) 6.29 10.3 -43.23 1 6 -1 95 472.359 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-bromo-N-[(2S,3Z)-3-[(2S)-2-ethylhexyl]imino-1,4-dioxo-tetralin-2-yl]furan-2-carboxamide 5-bromo-N-[(2S,3Z)-3-[(2S)-2-eth…

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    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) 5.65 11.48 -12.82 2 6 0 88 473.367 9 ↓
    Hi High (pH 8-9.5) 6.29 10.45 -43.84 1 6 -1 95 472.359 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,3'-biflaviolin 3,3'-biflaviolin

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    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) 0.88 0.26 -286.48 2 10 -4 201 406.258 1 ↓
    Mid Mid (pH 6-8) 0.88 -0.51 -215.67 3 10 -3 198 407.266 1 ↓
    Lo Low (pH 4.5-6) 0.88 -1.28 -149.6 4 10 -2 195 408.274 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,8'-biflaviolin 3,8'-biflaviolin

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    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) 1.14 -0.88 -216.96 3 10 -3 198 407.266 1 ↓
    Hi High (pH 8-9.5) 1.14 0.89 -434.32 1 10 -5 204 405.25 1 ↓
    Mid Mid (pH 6-8) 1.14 -1.67 -120.86 4 10 -2 195 408.274 1 ↓

    Analogs

    541750
    541750
    545245
    545245

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-fluorophenyl)-6,7-dimethyl-1,4-naphthoquinone 2-(4-fluorophenyl)-6,7-dimethyl-…

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    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) 4.36 3.16 -6.84 0 2 0 34 280.298 1 ↓

    Analogs

    779661
    779661
    1226312
    1226312
    539277
    539277
    290907
    290907

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-bromophenyl)-6,7-dimethyl-1,4-naphthoquinone 2-(4-bromophenyl)-6,7-dimethyl-1…

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    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) 5.00 1.66 -6.43 0 2 0 34 341.204 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methyl-3-[2-oxo-2-(2-thienyl)ethyl]naphthoquinone 2-methyl-3-[2-oxo-2-(2-thienyl)e…

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    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) 3.20 1.45 -11.75 0 3 0 51 296.347 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[2-(3-bromo-2-thienyl)-2-oxoethyl]-3-methylnaphthoquinone 2-[2-(3-bromo-2-thienyl)-2-oxoet…

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    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) 3.94 0.73 -13.34 0 3 0 51 375.243 3 ↓

    Analogs

    34333456
    34333456
    34539081
    34539081

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methyl-3-(2-oxo-2-phenylethyl)naphthoquinone 2-methyl-3-(2-oxo-2-phenylethyl)…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.30 9.89 -12.86 0 3 0 51 290.318 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[2-(2-furyl)-2-oxoethyl]-3-methylnaphthoquinone 2-[2-(2-furyl)-2-oxoethyl]-3-met…

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    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) 2.56 2.72 -12.41 0 4 0 64 280.279 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylnaphthoquinone 2-[2-(4-chlorophenyl)-2-oxoethyl…

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    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) 3.98 10.42 -12.24 0 3 0 51 324.763 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]naphthalene-1,4-dione 2-chloro-3-[(2S,6R)-2,6-dimethyl…

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    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) 2.88 7.56 -6.78 0 4 0 47 305.761 1 ↓

    Analogs

    34469333
    34469333
    36444245
    36444245

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-3-(3,5-ditert-butyl-4-hydroxy-phenyl)-1,4-naphthoquinone 2-chloro-3-(3,5-ditert-butyl-4-h…

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    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) 7.05 2.94 -7.37 1 3 0 54 396.914 3 ↓

    Analogs

    245864
    245864

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-Dichloro-6-nitro-1,4-naphthoquinone 2,3-Dichloro-6-nitro-1,4-naphtho…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.81 6.76 -6.18 0 5 0 80 272.043 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,8-dimethoxy-2-[(1R)-4-methyl-1-(4-pyridyloxy)pent-3-enyl]naphthalene-1,4-dione 5,8-dimethoxy-2-[(1R)-4-methyl-1…

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    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) 3.91 11.18 -14.76 0 6 0 75 393.439 7 ↓
    Lo Low (pH 4.5-6) 3.91 11.64 -43.59 1 6 1 76 394.447 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(1R)-1-hydroxy-4-methyl-pent-3-enyl]-5,8-dimethoxy-naphthalene-1,4-dione 2-[(1R)-1-hydroxy-4-methyl-pent-…

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    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) 2.75 7.62 -11.04 1 5 0 73 316.353 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-[(1,4-dioxo-3-propyl-2-naphthyl)oxy]-3-propyl-tetralin-1,2,4-trione (3R)-3-[(1,4-dioxo-3-propyl-2-na…

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    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) 4.03 14.86 -14.49 0 6 0 95 430.456 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-[(1,4-dioxo-3-propyl-2-naphthyl)oxy]-3-propyl-tetralin-1,2,4-trione (3S)-3-[(1,4-dioxo-3-propyl-2-na…

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    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) 4.03 14.87 -14.72 0 6 0 95 430.456 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methyl-3-(2-methyl-1,3-dioxo-indan-2-yl)oxy-naphthalene-1,4-dione 2-methyl-3-(2-methyl-1,3-dioxo-i…

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    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 9.51 -12.36 0 5 0 78 346.338 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-3-isobutyl-3-[(3-isobutyl-1,4-dioxo-2-naphthyl)oxy]tetralin-1,2,4-trione (3R)-3-isobutyl-3-[(3-isobutyl-1…

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    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) 4.25 15.63 -13.77 0 6 0 95 458.51 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-3-isobutyl-3-[(3-isobutyl-1,4-dioxo-2-naphthyl)oxy]tetralin-1,2,4-trione (3S)-3-isobutyl-3-[(3-isobutyl-1…

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    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) 4.25 15.6 -13.85 0 6 0 95 458.51 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,6,7,8-tetrafluoro-2-(2-hydroxyethylsulfanyl)naphthalene-1,4-dione 5,6,7,8-tetrafluoro-2-(2-hydroxy…

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    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) 1.81 3.86 -5.99 1 3 0 54 306.236 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-3-(3-chloro-4-morpholino-anilino)naphthalene-1,4-dione 2-chloro-3-(3-chloro-4-morpholin…

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    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) 4.75 9.29 -7.76 1 5 0 59 403.265 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-chloro-3-(3,4,5-trimethoxyanilino)naphthalene-1,4-dione 2-chloro-3-(3,4,5-trimethoxyanil…

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    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 7.29 -11.97 1 6 0 74 373.792 5 ↓

    Parameters Provided:

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    Structural Results Found: (before additional filtering)

    SQL Query Was

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    //zinc12.docking.org/results/combination?ring.id=2969&filter.purchasability=annotated

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