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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: vorozole vorozole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.52 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 1.53 -11.72 0 6 0 61 324.775 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Vorozole Vorozole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 44 0.45 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 1.53 -11.69 0 6 0 61 324.775 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(1S,2R,4S)-1,7,7-trimethylnorbornan-2-yl] [(1S,2R,4S)-1,7,7-trimethylnorbo…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.44 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 97 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) 3.36 9.35 -7.83 0 3 0 39 273.376 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] [(1R,2R,4R)-1,7,7-trimethylnorbo…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.44 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 97 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) 3.36 9.41 -7.8 0 3 0 39 273.376 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Clotrimazole Clotrimazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 6 0.46 Binding ≤ 10μM
    CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.40 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
    CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.39 Binding ≤ 10μM
    KCNA3-1-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3020 0.31 Binding ≤ 10μM
    KCNN4-1-E Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.40 Binding ≤ 10μM
    MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.29 Functional ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.30 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.41 ADME/T ≤ 10μM
    Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 103 0.39 Binding ≤ 10μM
    Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 4790 0.30 Binding ≤ 10μM
    Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 6540 0.29 Functional ≤ 10μM
    Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 60 0.40 Functional ≤ 10μM
    Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 250 0.37 Functional ≤ 10μM
    Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 5100 0.30 Functional ≤ 10μM
    Z80951-2-O NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other Other 630 0.35 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 3000 0.31 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.47 13.43 -5.78 0 2 0 18 344.845 4 ↓
    Mid Mid (pH 6-8) 5.47 13.99 -28.18 1 2 1 19 345.853 4 ↓

    Analogs

    4023563
    4023563
    4023564
    4023564
    4023565
    4023565
    4073846
    4073846
    4073847
    4073847

    Draw Identity 99% 90% 80% 70%

    Popular Name: ANDROSTA-1,4-DIENE-3,17-DIONE ANDROSTA-1,4-DIENE-3,17-DIONE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 952 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) 3.04 9.25 -13.13 0 2 0 34 284.399 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: YM-511 YM-511

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.57 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 4.35 -14.58 0 5 0 57 354.211 4 ↓

    Analogs

    5073496
    5073496
    13119514
    13119514

    Draw Identity 99% 90% 80% 70%

    Popular Name: tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(3-pyridinylmethyl)- tricyclo[3.3.1.13,7]decane-1-car…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 3200 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) 2.85 6.77 -7.57 1 3 0 42 270.376 3 ↓
    Lo Low (pH 4.5-6) 2.85 7.24 -40.77 2 3 1 43 271.384 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010801 DNC010801

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 160 0.59 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) 1.76 9.75 -45.29 1 5 1 65 218.236 4 ↓
    Mid Mid (pH 6-8) 1.76 9.24 -12.89 0 5 0 64 217.228 4 ↓

    Analogs

    13119547
    13119547

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(4-pyridylmethyl)adamantane-1-carboxamide N-(4-pyridylmethyl)adamantane-1-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP17A-2-E Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7700 0.36 Binding ≤ 10μM
    CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1500 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) 2.80 6.79 -7.41 1 3 0 42 270.376 3 ↓
    Lo Low (pH 4.5-6) 2.80 7.24 -41.4 2 3 1 43 271.384 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Chrysin Chrysin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.41 Binding ≤ 10μM
    ALDR-1-E Aldose Reductase (cluster #1 Of 5), Eukaryotic Eukaryotes 7790 0.38 Binding ≤ 10μM
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 1600 0.43 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 1600 0.43 Binding ≤ 10μM
    CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 670 0.45 Binding ≤ 10μM
    CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
    CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
    CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
    CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 6200 0.38 Binding ≤ 10μM
    CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.38 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2600 0.41 Binding ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.56 Binding ≤ 10μM
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GBRA5-1-E GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GBRA6-6-E GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 3020 0.41 Binding ≤ 10μM
    GSK3A-2-E Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 7200 0.38 Binding ≤ 10μM
    GSK3B-7-E Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic Eukaryotes 7200 0.38 Binding ≤ 10μM
    Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.37 Binding ≤ 10μM
    XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 840 0.45 Binding ≤ 10μM
    CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 42 0.54 ADME/T ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 84 0.52 ADME/T ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.57 ADME/T ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 5225 0.39 ADME/T ≤ 10μM
    Z104294-2-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other Other 3100 0.41 Binding ≤ 10μM
    Z104301-4-O GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other Other 920 0.44 Binding ≤ 10μM
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 5000 0.39 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3100 0.41 Functional ≤ 10μM
    Z80470-1-O SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other Other 5800 0.39 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.94 3.96 -11.62 2 4 0 71 254.241 1 ↓
    Hi High (pH 8-9.5) 2.94 4.94 -56.85 1 4 -1 73 253.233 1 ↓
    Mid Mid (pH 6-8) 3.20 4.26 -45.71 1 4 -1 73 253.233 1 ↓

    Analogs

    5162286
    5162286
    13404237
    13404237

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010991 DNC010991

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 7470 0.45 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) 2.62 -1.95 -5.17 4 2 0 52 210.28 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010988 DNC010988

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 670 0.45 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) 2.64 6.81 -7.63 2 3 0 44 257.333 5 ↓

    Analogs

    13404244
    13404244
    330207
    330207

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010985 DNC010985

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 8330 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) 4.39 10.76 -14.16 0 6 0 92 270.244 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010978 DNC010978

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1820 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) 3.43 0.21 -7.12 2 3 0 44 255.317 4 ↓

    Analogs

    37054127
    37054127

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-imidazol-1-ylpropyl)-2,4,5-trimethyl-benzenesulfonamide N-(3-imidazol-1-ylpropyl)-2,4,5-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 172 0.45 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) 2.16 6.88 -14.98 1 5 0 64 307.419 6 ↓
    Mid Mid (pH 6-8) 2.16 7.4 -42.47 2 5 1 65 308.427 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Biochanin A Biochanin A

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
    CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2030 0.38 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.53 Binding ≤ 10μM
    DHB2-1-E Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9900 0.33 Binding ≤ 10μM
    Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 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) 2.80 3.23 -13.43 2 5 0 80 284.267 2 ↓

    Analogs

    8575883
    8575883
    21988960
    21988960
    21988964
    21988964
    21988967
    21988967

    Draw Identity 99% 90% 80% 70%

    Popular Name: Formestane Formestane

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 92 0.45 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) 2.73 7.07 -9.61 1 3 0 54 302.414 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,5-dichloro-N-[3-(1H-imidazol-1-yl)propyl]-4-methoxybenzenesulfonamide 2,5-dichloro-N-[3-(1H-imidazol-1…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 64 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) 2.23 4.78 -14.62 1 6 0 73 364.254 7 ↓
    Mid Mid (pH 6-8) 2.23 5.28 -42.82 2 6 1 74 365.262 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-Nitrobenzyl)-1H-imidazole 1-(4-Nitrobenzyl)-1H-imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7170 0.48 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 130 0.64 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) 1.55 8.43 -13.79 0 5 0 64 203.201 3 ↓
    Mid Mid (pH 6-8) 1.55 8.94 -46.96 1 5 1 65 204.209 3 ↓

    Analogs

    44699428
    44699428
    44699430
    44699430

    Draw Identity 99% 90% 80% 70%

    Popular Name: ANASTROZOLE ANASTROZOLE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 600 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) 2.85 11.46 -17.13 0 5 0 78 293.374 4 ↓

    Analogs

    39378571
    39378571

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-benzyl-1H-imidazole 1-benzyl-1H-imidazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 709 0.72 Binding ≤ 10μM
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 456 0.74 Binding ≤ 10μM
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 150 0.80 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) 1.59 7.76 -7.27 0 2 0 18 158.204 2 ↓
    Mid Mid (pH 6-8) 1.59 8.27 -32.69 1 2 1 19 159.212 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Letrozole Letrozole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.52 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) 2.15 10.78 -13.32 0 5 0 78 285.31 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methoxybenzoic-acid-[(1S)-1-(imidazol-1-ylmethyl)-2-phenoxy-ethyl]-ester 4-methoxybenzoic-acid-[(1S)-1-(i…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 17 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) 3.52 11.13 -11.95 0 6 0 63 352.39 9 ↓
    Mid Mid (pH 6-8) 3.52 11.65 -31.97 1 6 1 64 353.398 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-methoxybenzoic-acid-[(1R)-1-(imidazol-1-ylmethyl)-2-phenoxy-ethyl]-ester 4-methoxybenzoic-acid-[(1R)-1-(i…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 17 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) 3.52 11.49 -11.97 0 6 0 63 352.39 9 ↓
    Mid Mid (pH 6-8) 3.52 12 -34.39 1 6 1 64 353.398 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-butoxyphenyl)pyridine 2-(4-butoxyphenyl)pyridine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3570 0.45 Binding ≤ 10μM
    CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 487 0.52 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.08 8.19 -6.47 0 2 0 22 227.307 5 ↓
    Lo Low (pH 4.5-6) 4.08 8.4 -31.82 1 2 1 23 228.315 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 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) 1.42 8.8 -50.17 2 7 1 94 289.315 6 ↓
    Mid Mid (pH 6-8) 1.42 8.29 -19.7 1 7 0 93 288.307 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(allyl-methylsulfonyl-amino)-N-(3-imidazol-1-ylpropyl)benzamide 4-(allyl-methylsulfonyl-amino)-N…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2500 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) 1.21 6.82 -48.14 2 7 1 86 363.463 9 ↓
    Mid Mid (pH 6-8) 1.21 6.31 -20.85 1 7 0 84 362.455 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC010995 DNC010995

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 190 0.55 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) 1.10 8.43 -18.59 0 6 0 81 231.211 4 ↓
    Mid Mid (pH 6-8) 1.10 8.91 -48.84 1 6 1 82 232.219 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Myricetin Myricetin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
    INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
    KD4DL-1-E Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.34 Binding ≤ 10μM
    LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 560 0.38 Binding ≤ 10μM
    MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
    MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
    Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
    Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
    XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 2380 0.34 Binding ≤ 10μM
    CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 370 0.39 ADME/T ≤ 10μM
    CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.46 ADME/T ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
    FPS-1-V Tyrosine-protein Kinase Transforming Protein FPS (cluster #1 Of 1), Viral Viruses 1800 0.35 Binding ≤ 10μM
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 7600 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) 1.39 -5.05 -14 6 8 0 152 318.237 1 ↓
    Mid Mid (pH 6-8) 1.65 -4.78 -43.31 5 8 -1 154 317.229 1 ↓

    Analogs

    7040782
    7040782

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-pyridylmethylidene)-1,2,3,4-tetrahydronaphthalen-1-one 2-(3-pyridylmethylidene)-1,2,3,4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.39 Binding ≤ 10μM
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9200 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 0.93 -8.41 0 2 0 30 235.286 1 ↓
    Lo Low (pH 4.5-6) 2.84 1.04 -41.8 1 2 1 31 236.294 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2,4-dichlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one 1-(2,4-dichlorophenyl)-3-phenyl-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 441 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) 3.97 12.98 -6.38 0 4 0 48 344.201 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3-imidazol-1-ylpropyl)-2,5-dioxabicyclo[4.4.0]deca-6,8,10-triene-8-sulfonamide N-(3-imidazol-1-ylpropyl)-2,5-di…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 119 0.44 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) 0.47 4.01 -16.73 1 7 0 82 323.374 6 ↓
    Mid Mid (pH 6-8) 0.47 4.53 -43.67 2 7 1 84 324.382 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2S)-2-(imidazol-1-ylmethyl)morpholin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone 1-[(2S)-2-(imidazol-1-ylmethyl)m…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 59 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) 0.61 7.56 -20.92 0 8 0 75 375.425 7 ↓
    Mid Mid (pH 6-8) 0.61 8.04 -47.24 1 8 1 76 376.433 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2R)-2-(imidazol-1-ylmethyl)morpholin-4-yl]-2-(3,4,5-trimethoxyphenyl)ethanone 1-[(2R)-2-(imidazol-1-ylmethyl)m…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 59 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) 0.61 7.55 -20.37 0 8 0 75 375.425 7 ↓
    Mid Mid (pH 6-8) 0.61 8.03 -47.08 1 8 1 76 376.433 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-methoxy-1'-[2-(1,2,4-triazol-1-yl)acetyl]spiro[chroman-2,4'-piperidine]-4-one 7-methoxy-1'-[2-(1,2,4-triazol-1…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 5790 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) 0.59 8.19 -20.22 0 8 0 87 356.382 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-propyl]-2-(1,2,4-triazol-1-yl)acetamide N-[(1S)-1-(2,3-dihydro-1,4-benzo…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 991 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) 1.08 10.53 -22.3 1 7 0 78 378.432 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenyl-propyl]-2-(1,2,4-triazol-1-yl)acetamide N-[(1R)-1-(2,3-dihydro-1,4-benzo…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 991 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) 1.08 10.72 -26.56 1 7 0 78 378.432 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-imidazol-1-yl-N-[[4-[5-(2-pyridyl)pyrimidin-4-yl]cyclohexyl]methyl]propanamide 3-imidazol-1-yl-N-[[4-[5-(2-pyri…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 3100 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) 1.39 10.63 -17.18 1 7 0 86 390.491 7 ↓
    Mid Mid (pH 6-8) 1.39 11.11 -44.18 2 7 1 87 391.499 7 ↓
    Lo Low (pH 4.5-6) 1.39 11.46 -83.95 3 7 2 88 392.507 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-(4-fluorophenoxy)phenyl]-2-imidazol-1-yl-acetamide N-[2-(4-fluorophenoxy)phenyl]-2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 248 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) 2.67 9.71 -38.9 2 5 1 57 312.324 5 ↓
    Mid Mid (pH 6-8) 2.67 9.23 -15.59 1 5 0 56 311.316 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide N-[(1R)-1-(3-fluoro-4-methoxy-ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 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) 2.31 10.19 -17.82 1 6 0 69 354.385 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)benzamide N-[(1S)-1-(3-fluoro-4-methoxy-ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 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) 2.31 9.57 -12.16 1 6 0 69 354.385 6 ↓

    Analogs

    19717390
    19717390

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S)-1-(3-tert-butyl-4-methoxy-phenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine (3S)-1-(3-tert-butyl-4-methoxy-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9 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) 3.40 9.2 -15.1 0 6 0 64 391.537 6 ↓
    Mid Mid (pH 6-8) 3.40 9.71 -42.45 1 6 1 66 392.545 6 ↓

    Analogs

    19717389
    19717389

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R)-1-(3-tert-butyl-4-methoxy-phenyl)sulfonyl-3-(imidazol-1-ylmethyl)piperidine (3R)-1-(3-tert-butyl-4-methoxy-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9 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) 3.40 9.48 -13.98 0 6 0 64 391.537 6 ↓
    Mid Mid (pH 6-8) 3.40 9.99 -43.15 1 6 1 66 392.545 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[3-[5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazol-1-yl]propyl]-2-methyl-imidazole 1-[3-[5-(7-methoxy-3,4-dihydro-2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 498 0.33 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) 1.47 11.01 -39.96 1 7 1 65 369.445 6 ↓
    Mid Mid (pH 6-8) 1.47 10.58 -17.35 0 7 0 63 368.437 6 ↓
    Mid Mid (pH 6-8) 1.47 11.47 -88.24 2 7 2 66 370.453 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(imidazol-1-ylmethyl)-4-(4-methoxyphenyl)sulfonyl-morpholine (2S)-2-(imidazol-1-ylmethyl)-4-(…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 79 0.43 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) 0.82 4.72 -15.43 0 7 0 74 337.401 5 ↓
    Mid Mid (pH 6-8) 0.82 5.23 -39.55 1 7 1 75 338.409 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(imidazol-1-ylmethyl)-4-(4-methoxyphenyl)sulfonyl-morpholine (2R)-2-(imidazol-1-ylmethyl)-4-(…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 79 0.43 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) 0.82 4.7 -15.09 0 7 0 74 337.401 5 ↓
    Mid Mid (pH 6-8) 0.82 5.22 -41.89 1 7 1 75 338.409 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-[(2S)-2-(imidazol-1-ylmethyl)morpholin-4-yl]sulfonylphenyl]ethanone 1-[4-[(2S)-2-(imidazol-1-ylmethy…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 67 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) 0.66 5.83 -18.47 0 7 0 82 349.412 5 ↓
    Mid Mid (pH 6-8) 0.66 6.42 -42.88 1 7 1 83 350.42 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4-[(2R)-2-(imidazol-1-ylmethyl)morpholin-4-yl]sulfonylphenyl]ethanone 1-[4-[(2R)-2-(imidazol-1-ylmethy…

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 67 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) 0.66 5.82 -18.04 0 7 0 82 349.412 5 ↓
    Mid Mid (pH 6-8) 0.66 6.42 -44.17 1 7 1 83 350.42 5 ↓

    Analogs

    31903919
    31903919

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-ethoxy-N-(3-imidazol-1-ylpropyl)naphthalene-1-sulfonamide 4-ethoxy-N-(3-imidazol-1-ylpropy…

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 7 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 761 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) 2.50 7.5 -16.11 1 6 0 73 359.451 8 ↓
    Mid Mid (pH 6-8) 2.50 8.01 -42.88 2 6 1 74 360.459 8 ↓

    Parameters Provided:

    annotation.name = CP19A_HUMAN
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 'CP19A\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=CP19A_HUMAN&filter.purchasability=purchasable

    Embed Link to Results

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