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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: Enoxolone Enoxolone

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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 5 0.34 Binding ≤ 10μM
    DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 257 0.27 Binding ≤ 10μM
    KPCL-1-E Protein Kinase C Eta (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.27 Binding ≤ 10μM
    PTN11-2-E Protein-tyrosine Phosphatase 2C (cluster #2 Of 3), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
    Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 1300 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) 5.62 11.48 -62.34 1 4 -1 77 469.686 1 ↓
    Ref Reference (pH 7) 5.62 11.49 -61.44 1 4 -1 77 469.686 1 ↓
    Lo Low (pH 4.5-6) 5.62 9.52 -14.08 2 4 0 75 470.694 1 ↓

    Analogs

    31946031
    31946031

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-adamantyl-[4-(2-hydroxyethyl)piperazin-1-yl]methanone 1-adamantyl-[4-(2-hydroxyethyl)p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 494 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) 1.86 3.2 -9.78 1 4 0 44 292.423 3 ↓
    Lo Low (pH 4.5-6) 1.86 5.53 -44.53 2 4 1 45 293.431 3 ↓

    Analogs

    12414273
    12414273

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-adamantyl(piperidino)methanone 1-adamantyl(piperidino)methanone

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 134 0.53 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.51 8.1 -7.5 0 2 0 20 247.382 1 ↓

    Analogs

    5073683
    5073683
    13075161
    13075161

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-methylpiperazin-1-yl)-[(5S,7R)-3-(p-tolyl)-1-adamantyl]methanone (4-methylpiperazin-1-yl)-[(5S,7R…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 81 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.05 9.4 -9.39 0 3 0 24 352.522 2 ↓
    Mid Mid (pH 6-8) 4.05 11.76 -48.71 1 3 1 25 353.53 2 ↓

    Analogs

    6341643
    6341643
    6341658
    6341658
    6341665
    6341665
    6634260
    6634260
    6634308
    6634308

    Draw Identity 99% 90% 80% 70%

    Popular Name: quinoline, 1,2,3,4-tetrahydro-1-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)- quinoline, 1,2,3,4-tetrahydro-1-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 481 0.40 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) 4.81 0.52 -9.45 0 2 0 20 295.426 1 ↓

    Analogs

    5944998
    5944998

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-nitrophenyl)-4-(4-tert-butylphenyl)sulfonyl-piperazine 1-(4-nitrophenyl)-4-(4-tert-buty…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 161 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) 4.50 9.58 -15.1 0 7 0 86 403.504 5 ↓

    Analogs

    5739164
    5739164

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(4-methylphenyl)sulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine 1-[(4-methylphenyl)sulfonyl]-4-[…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.40 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) 3.24 7.55 -11 0 5 0 54 385.411 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-(azepan-1-yl)-2-keto-ethyl]-N-(5-chloro-2-methyl-phenyl)-4-methyl-benzenesulfonamide N-[2-(azepan-1-yl)-2-keto-ethyl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6100 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) 5.21 11.14 -19.83 0 5 0 58 434.989 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008487 DNC008487

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.49 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) 3.66 0.46 -10.23 0 3 0 30 271.408 1 ↓

    Analogs

    7984428
    7984428
    6250371
    6250371

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2-nitrophenyl)-4-(4-tert-butylphenyl)sulfonyl-piperazine 1-(2-nitrophenyl)-4-(4-tert-buty…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 133 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) 4.46 10.01 -13.99 0 7 0 86 403.504 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-[(9-ketofluorene-3-carbonyl)amino]benzoic-acid-isobutyl-ester 4-[(9-ketofluorene-3-carbonyl)am…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3600 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) 5.38 2.02 -14.55 1 5 0 72 399.446 6 ↓

    Analogs

    5749676
    5749676

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(4-chlorophenyl)sulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine 1-[(4-chlorophenyl)sulfonyl]-4-[…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.40 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) 3.47 7.41 -10.33 0 5 0 54 405.829 4 ↓

    Analogs

    1017798
    1017798

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 186 0.36 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.71 8.93 -10.23 0 4 0 41 376.497 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-tert-butylphenyl)sulfonyl-4-(2-chlorophenyl)piperazine 1-(4-tert-butylphenyl)sulfonyl-4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 184 0.36 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.18 9.95 -8.55 0 4 0 41 392.952 4 ↓

    Analogs

    6349381
    6349381

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-tert-butylphenyl)sulfonyl-4-(o-tolyl)piperazine 1-(4-tert-butylphenyl)sulfonyl-4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 204 0.36 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.95 10.35 -7.94 0 4 0 41 372.534 4 ↓
    Mid Mid (pH 6-8) 4.95 10.26 -38.86 1 4 1 42 373.542 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-bromo-N-[2-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)-1,3-benzothiazol-6-yl]benzamide 2-bromo-N-[2-({2-oxo-2-[(2-pheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2090 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) 5.63 -4.35 -20.26 2 5 0 71 526.481 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BVT-14225 BVT-14225

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.41 Binding ≤ 10μM
    DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 284 0.37 Binding ≤ 10μM
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 284 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) 3.31 6.75 -56.11 0 6 -1 81 400.933 7 ↓
    Mid Mid (pH 6-8) 4.24 7.03 -20.69 1 6 0 83 401.941 6 ↓

    Analogs

    35796286
    35796286
    38214769
    38214769

    Draw Identity 99% 90% 80% 70%

    Popular Name: Furosemide Furosemide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 62 0.48 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 261 0.44 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 550 0.42 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 52 0.49 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 65 0.48 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 564 0.42 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 499 0.42 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 322 0.43 Binding ≤ 10μM
    CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 245 0.44 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 513 0.42 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 420 0.43 Binding ≤ 10μM
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3760 0.36 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.77 1.53 -50.99 3 7 -1 125 329.741 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-Fluorophenyl)-5-(4-(4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)bicyclo[2.2.2]octan-1-yl)-1,2,4-oxadiazole 3-(4-Fluorophenyl)-5-(4-(4-methy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHB1-1-E Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 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) 5.85 3.59 -19.15 0 6 0 69 497.496 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [4-(2-hydroxyethyl)piperazin-1-yl]-[(5S,7R)-3-(p-tolyl)-1-adamantyl]methanone [4-(2-hydroxyethyl)piperazin-1-y…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 43 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) 3.42 6.88 -12.23 1 4 0 44 382.548 4 ↓
    Lo Low (pH 4.5-6) 3.42 9.25 -47.17 2 4 1 45 383.556 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-tert-butylcyclohexyl)-(4-ethylpiperazin-1-yl)methanone (4-tert-butylcyclohexyl)-(4-ethy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.41 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.32 6.95 -5.63 0 3 0 24 280.456 3 ↓

    Analogs

    216488
    216488
    3895695
    3895695

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC007936 DNC007936

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.46 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.87 6.44 -7.2 0 3 0 24 276.424 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-{[(2,6-dimethyl-4-pyrimidinyl)amino]sulfonyl}phenyl)-4-[oxo(phenyl)acetyl]benzamide N-(4-{[(2,6-dimethyl-4-pyrimidin…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 480 0.24 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 9.39 -57.17 1 9 -1 137 513.555 8 ↓
    Lo Low (pH 4.5-6) 2.99 9.76 -21.39 2 9 0 135 514.563 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008516 DNC008516

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 146 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) 3.02 7.19 -10.41 0 5 0 54 351.859 3 ↓

    Analogs

    644485
    644485

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-tert-butylphenyl)sulfonyl-4-(2-fluorophenyl)piperazine 1-(4-tert-butylphenyl)sulfonyl-4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.66 9.37 -9.52 0 4 0 41 376.497 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(4-methoxyphenyl)sulfonyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine 1-[(4-methoxyphenyl)sulfonyl]-4-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 32 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) 2.84 6.17 -11.64 0 6 0 63 401.41 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: HSDInhibitor23 HSDInhibitor23

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8 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) 3.49 8.83 -52.59 3 6 1 70 467.556 5 ↓
    Mid Mid (pH 6-8) 3.49 7.02 -10.78 2 6 0 69 466.548 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-adamantyl)methanone [(4aS,8aS)-3,4,4a,5,6,7,8,8a-oct…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 230 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) 4.89 10.53 -7.42 0 2 0 20 301.474 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-adamantyl)methanone [(4aR,8aS)-3,4,4a,5,6,7,8,8a-oct…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 230 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) 4.89 10.37 -7.52 0 2 0 20 301.474 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-adamantyl)methanone [(4aS,8aR)-3,4,4a,5,6,7,8,8a-oct…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 230 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) 4.89 10.41 -7.61 0 2 0 20 301.474 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(1-adamantyl)methanone [(4aR,8aR)-3,4,4a,5,6,7,8,8a-oct…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 230 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) 4.89 10.52 -7.44 0 2 0 20 301.474 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(3,4-dichlorophenyl)sulfonyl]-4-[3-(trifluoromethyl)-2-pyridyl]piperazine 1-[(3,4-dichlorophenyl)sulfonyl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 190 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) 4.07 7.87 -10.32 0 5 0 54 440.274 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[(1S,5R)-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]dibenzofuran-2-sulfonamide N-[[(1S,5R)-5-hydroxy-1,3,3-trim…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 440 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) 4.42 5.64 -13.35 2 5 0 80 401.528 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[(1R,5S)-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]dibenzofuran-2-sulfonamide N-[[(1R,5S)-5-hydroxy-1,3,3-trim…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 440 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) 4.42 5.67 -12.7 2 5 0 80 401.528 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[(1S,5S)-5-hydroxy-1,3,3-trimethyl-cyclohexyl]methyl]dibenzofuran-2-sulfonamide N-[[(1S,5S)-5-hydroxy-1,3,3-trim…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 440 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) 4.42 6.14 -11.81 2 5 0 80 401.528 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(5-hydroxy-1,3,3-trimethyl-cyclohexyl)methyl]dibenzofuran-2-sulfonamide N-[(5-hydroxy-1,3,3-trimethyl-cy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 440 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) 4.42 6.17 -12.2 2 5 0 80 401.528 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl 5-{[(2,5-dimethylphenyl)sulfonyl]amino}-2-propyl-1-benzofuran-3-carboxylate ethyl 5-{[(2,5-dimethylphenyl)su…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5870 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) 5.26 9.83 -14.03 1 6 0 86 415.511 8 ↓
    Mid Mid (pH 6-8) 5.26 10.25 -49.62 0 6 -1 88 414.503 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cc1cc(cc(c1/C=N\NC(=O)[C@H]2COc3ccccc3O2)O)O Cc1cc(cc(c1/C=N\NC(=O)[C@H]2COc3…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3020 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) 3.18 -4.03 -18.79 3 7 0 100 328.324 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Cc1cc(cc(c1/C=N\NC(=O)[C@@H]2COc3ccccc3O2)O)O Cc1cc(cc(c1/C=N\NC(=O)[C@@H]2COc…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3020 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) 3.18 -4.06 -18.64 3 7 0 100 328.324 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-adamantyl)-3-{[(4-bromo-3-methylphenoxy)acetyl]hydrazono}butanamide N-(1-adamantyl)-3-{[(4-bromo-3-m…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6550 0.24 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) 4.87 -2.4 -18.61 2 6 0 79 476.415 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: PF915275 PF915275

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 750 0.34 Binding ≤ 10μM
    Q56D22-1-E Hydroxysteroid 11-beta Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
    Q5XX84-1-E 11-beta-hydroxysteroid Dehydrogenase Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.39 Binding ≤ 10μM
    SC5A7-3-E High Affinity Choline Transporter 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 9600 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) 3.36 6.75 -19.67 3 6 0 112 350.403 3 ↓

    Analogs

    3977823
    3977823

    Draw Identity 99% 90% 80% 70%

    Popular Name: carbenoxolone sodium carbenoxolone sodium

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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 250 0.23 Binding ≤ 10μM
    DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.24 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) 5.60 17.01 -110.52 0 7 -2 124 568.751 6 ↓
    Lo Low (pH 4.5-6) 5.60 15.05 -56.75 1 7 -1 121 569.759 6 ↓

    Analogs

    8838039
    8838039
    9272897
    9272897
    9370551
    9370551
    9370552
    9370552
    9370553
    9370553

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(4-butoxy-3-methylbenzoyl)-3-hydroxy-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one 4-(4-butoxy-3-methylbenzoyl)-3-h…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8480 0.20 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) 4.86 12.94 -62.56 0 6 -1 83 469.561 9 ↓
    Lo Low (pH 4.5-6) 5.31 0.97 -45.77 2 6 1 80 471.577 8 ↓
    Lo Low (pH 4.5-6) 4.86 12.12 -16.49 1 6 0 80 470.569 9 ↓

    Analogs

    9272897
    9272897
    9370551
    9370551
    9370552
    9370552
    9370553
    9370553
    9370555
    9370555

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(4-butoxy-3-methylbenzoyl)-3-hydroxy-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)-1,5-dihydro-2H-pyrrol-2-one 4-(4-butoxy-3-methylbenzoyl)-3-h…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8480 0.20 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) 4.86 12.11 -59.55 0 6 -1 83 469.561 9 ↓
    Lo Low (pH 4.5-6) 5.31 1.06 -42.11 2 6 1 80 471.577 8 ↓
    Lo Low (pH 4.5-6) 4.86 11.29 -15.66 1 6 0 80 470.569 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-4-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-piperazin-1-yl]sulfonyl-benzamide 3-chloro-4-[(2R)-4-[4-fluoro-2-(…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.58 5.78 -14.69 2 6 0 84 479.883 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-N-[4-(pyrrolidine-1-carbonyl)benzyl]benzenesulfonamide 3-chloro-N-[4-(pyrrolidine-1-car…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 480 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) 2.43 6.04 -17.61 1 5 0 66 378.881 5 ↓

    Analogs

    14247103
    14247103
    14247100
    14247100

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-N-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-4-fluoro-benzenesulfonamide 3-chloro-N-[[4-[(2S,6R)-2,6-dime…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1024 0.29 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.71 6.1 -16.78 1 6 0 76 440.924 5 ↓

    Analogs

    630916
    630916

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-N-{4-[(2,6-dimethyl-4-morpholinyl)carbonyl]benzyl}benzenesulfonamide 3-chloro-N-{4-[(2,6-dimethyl-4-m…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 576 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) 2.60 6.05 -16.63 1 6 0 76 422.934 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-N-[4-(piperidine-1-carbonyl)benzyl]benzenesulfonamide 3-chloro-N-[4-(piperidine-1-carb…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 131 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) 2.93 6.95 -14.71 1 5 0 66 392.908 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-N-{4-[(4-methyl-1-piperazinyl)carbonyl]benzyl}benzenesulfonamide 3-chloro-N-{4-[(4-methyl-1-piper…

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    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1319 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) 1.92 6.81 -53.63 2 6 1 71 408.931 5 ↓
    Mid Mid (pH 6-8) 1.92 4.47 -16.27 1 6 0 70 407.923 5 ↓

    Parameters Provided:

    annotation.name = DHI1_MOUSE
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'DHI1\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=DHI1_MOUSE&filter.purchasability=purchasable

    Embed Link to Results

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    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245