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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) 0.31 2.42 -15.43 1 5 0 68 206.23 2

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    BKRB1-1-E Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 205 0.28 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    BKRB1_RAT P97583 Bradykinin B1 Receptor, Rat 2.18 0.37 Binding ≤ 1μM
    BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 13 0.33 Binding ≤ 1μM
    BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.5 0.39 Binding ≤ 1μM
    BKRB1_CANFA Q9BDQ5 Bradykinin B1 Receptor, Canine 205 0.28 Binding ≤ 1μM
    BKRB1_CANFA Q9BDQ5 Bradykinin B1 Receptor, Canine 205 0.28 Binding ≤ 10μM
    BKRB1_RAT P97583 Bradykinin B1 Receptor, Rat 2.18 0.37 Binding ≤ 10μM
    BKRB1_RABIT P48748 Bradykinin B1 Receptor, Rabit 13 0.33 Binding ≤ 10μM
    BKRB1_HUMAN P46663 Bradykinin B1 Receptor, Human 0.5 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) 4.17 5.11 -15.52 2 7 0 101 490.816 6

    Analogs

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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) 3.92 2.92 -11.1 4 5 0 90 444.524 5

    Analogs

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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 11.17 -21.58 1 6 0 76 464.444 4

    Analogs

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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) 3.23 5.55 -19.27 2 10 0 121 531.679 11
    Hi High (pH 8-9.5) 3.69 4.05 -64.92 1 10 -1 124 530.671 11
    Lo Low (pH 4.5-6) 3.23 7.86 -52.96 3 10 1 122 532.687 11

    Analogs

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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) 4.78 9.62 -15.78 3 5 0 82 392.499 4

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KSYK-1-E Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic Eukaryotes 41 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KSYK_HUMAN P43405 Tyrosine-protein Kinase SYK, Human 41 0.30 Binding ≤ 1μM
    KSYK_HUMAN P43405 Tyrosine-protein Kinase SYK, Human 41 0.30 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.68 9.33 -15.15 3 11 0 129 470.461 7
    Lo Low (pH 4.5-6) 3.68 9.46 -40.06 4 11 1 130 471.469 7

    Analogs

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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) -3.09 -13.27 -11.12 6 6 0 121 182.172 5

    Analogs

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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) 1.65 3.77 -10.71 3 4 0 65 284.29 3

    Analogs

    32500347
    32500347
    35527025
    35527025
    5348016
    5348016
    1491119
    1491119
    4704259
    4704259

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 977 0.44 Binding ≤ 10μM
    HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 8511 0.37 Binding ≤ 10μM
    HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5125 0.39 Binding ≤ 10μM
    HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
    HRH4-1-E Histamine H4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 86 0.52 Functional ≤ 10μM
    Z100488-1-O Mast Cells (Bone-marrow Mast Cells) (cluster #1 Of 1), Other Other 40 0.55 Functional ≤ 10μM
    Z100489-1-O Eosinophils (Eosinophils) (cluster #1 Of 1), Other Other 86 0.52 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 977.237221 0.44 Binding ≤ 1μM
    HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 12 0.58 Binding ≤ 1μM
    HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 2.4 0.64 Binding ≤ 1μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 977.237221 0.44 Binding ≤ 10μM
    HRH2_HUMAN P25021 Histamine H2 Receptor, Human 8511.38038 0.37 Binding ≤ 10μM
    HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 2238.72114 0.42 Binding ≤ 10μM
    HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 1318.25674 0.43 Binding ≤ 10μM
    HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 12 0.58 Binding ≤ 10μM
    HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 2.4 0.64 Binding ≤ 10μM
    Z100489 Z100489 Eosinophils (Eosinophils) 86 0.52 Functional ≤ 10μM
    HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 40 0.55 Functional ≤ 10μM
    Z100488 Z100488 Mast Cells (Bone-marrow Mast Cells) 40 0.55 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) 2.38 4.89 -8.18 1 4 0 39 277.755 1

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80125-3-O DU-145 (Prostate Carcinoma) (cluster #3 Of 9), Other Other 10000 0.70 Functional ≤ 10μM
    Z81020-8-O HepG2 (Hepatoblastoma Cells) (cluster #8 Of 8), Other Other 4000 0.76 Functional ≤ 10μM
    Z81072-9-O Jurkat (Acute Leukemic T-cells) (cluster #9 Of 10), Other Other 3800 0.76 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z80125 Z80125 DU-145 (Prostate Carcinoma) 10000 0.70 Functional ≤ 10μM
    Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 4000 0.76 Functional ≤ 10μM
    Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 3800 0.76 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.15 2.03 -12.17 0 2 0 29 177.294 5

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80125-3-O DU-145 (Prostate Carcinoma) (cluster #3 Of 9), Other Other 10000 0.70 Functional ≤ 10μM
    Z81020-8-O HepG2 (Hepatoblastoma Cells) (cluster #8 Of 8), Other Other 4000 0.76 Functional ≤ 10μM
    Z81072-9-O Jurkat (Acute Leukemic T-cells) (cluster #9 Of 10), Other Other 3800 0.76 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z80125 Z80125 DU-145 (Prostate Carcinoma) 10000 0.70 Functional ≤ 10μM
    Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 4000 0.76 Functional ≤ 10μM
    Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 3800 0.76 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.15 2.03 -12.09 0 2 0 29 177.294 5

    Analogs

    11677851
    11677851

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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) 1.38 5.52 -13.88 3 10 0 129 483.96 9
    Mid Mid (pH 6-8) 1.38 5.96 -34.37 4 10 1 130 484.968 9
    Mid Mid (pH 6-8) 1.38 3.59 -35.92 4 10 1 130 484.968 9

    Analogs

    4016103
    4016103
    4118742
    4118742
    4529554
    4529554
    4887214
    4887214

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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) 3.37 3.86 -6.19 2 2 0 40 228.291 2
    Hi High (pH 8-9.5) 3.37 4.62 -48.62 1 2 -1 43 227.283 2

    Analogs

    3977919
    3977919
    3977920
    3977920
    3977921
    3977921
    4216862
    4216862
    5273641
    5273641

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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) 1.41 4.54 -15.88 2 5 0 92 358.434 2

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
    MP2K1-3-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 1000 0.42 Binding ≤ 10μM
    RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.39 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1000 0.42 Binding ≤ 1μM
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1000 0.42 Binding ≤ 10μM
    MP2K1_HUMAN Q02750 Dual Specificity Mitogen-activated Protein Kinase Kinase 1, Human 2000 0.40 Binding ≤ 10μM
    MK01_HUMAN P28482 MAP Kinase ERK2, Human 2800 0.39 Binding ≤ 10μM
    RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 2800 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) 3.18 5.85 -10.31 2 4 0 65 267.284 2

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 519 0.26 Binding ≤ 10μM
    V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.22 Binding ≤ 10μM
    V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
    V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 91 0.29 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    OXYR_HUMAN P30559 Oxytocin Receptor, Human 519 0.26 Binding ≤ 1μM
    V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 124 0.28 Binding ≤ 1μM
    V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 340 0.27 Binding ≤ 1μM
    V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 1 0.37 Binding ≤ 1μM
    V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 0.5 0.38 Binding ≤ 1μM
    OXYR_HUMAN P30559 Oxytocin Receptor, Human 519 0.26 Binding ≤ 10μM
    V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 124 0.28 Binding ≤ 10μM
    V1AR_RAT P30560 Vasopressin V1a Receptor, Rat 340 0.27 Binding ≤ 10μM
    V2R_RAT Q00788 Vasopressin V2 Receptor, Rat 0.5 0.38 Binding ≤ 10μM
    V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 1 0.37 Binding ≤ 10μM
    V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 5 0.34 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.51 1.8 -12.67 1 5 0 54 473.935 3

    Analogs

    552049
    552049

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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) -1.79 4.48 -23.02 4 3 1 56 224.287 0

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 374 0.36 Binding ≤ 10μM
    CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 9200 0.28 Binding ≤ 10μM
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 1100 0.33 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 800 0.34 Functional ≤ 10μM
    Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 968 0.34 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 680 0.35 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 130 0.39 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 6270 0.29 Functional ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 7320 0.29 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACES_ELEEL O42275 Acetylcholinesterase, Eleel 289 0.37 Binding ≤ 1μM
    ACES_ELEEL O42275 Acetylcholinesterase, Eleel 289 0.37 Binding ≤ 10μM
    CHLE_HORSE P81908 Cholinesterase, Horse 9200 0.28 Binding ≤ 10μM
    Z80682 Z80682 A549 (Lung Carcinoma Cells) 6270 0.29 Functional ≤ 10μM
    Z50530 Z50530 Human Herpesvirus 5 680 0.35 Functional ≤ 10μM
    Z50607 Z50607 Human Immunodeficiency Virus 1 130 0.39 Functional ≤ 10μM
    Z81115 Z81115 KB (Squamous Cell Carcinoma) 7320 0.29 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 800 0.34 Functional ≤ 10μM
    Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 968 0.34 Functional ≤ 10μM
    Z50420 Z50420 Trypanosoma Brucei Brucei 1100 0.33 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.20 8.91 -32.71 0 5 1 41 336.367 2

    Analogs

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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) 6.04 12.75 -23.13 3 8 0 112 503.591 6

    Analogs

    38226010
    38226010

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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) 1.88 0.01 -10.57 4 6 0 94 431.205 6

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 38 0.35 Functional ≤ 10μM
    Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 1 0.42 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50607 Z50607 Human Immunodeficiency Virus 1 0.26 0.45 Functional ≤ 10μM
    Z50658 Z50658 Human Immunodeficiency Virus 2 0.8 0.42 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.92 4.68 -15.82 2 8 0 101 419.384 3
    Hi High (pH 8-9.5) 0.92 5.63 -58.42 1 8 -1 104 418.376 3

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.34 Binding ≤ 10μM
    ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.22 Functional ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.22 Functional ≤ 10μM
    GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.22 Functional ≤ 10μM
    MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.22 Functional ≤ 10μM
    NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.37 Functional ≤ 10μM
    PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.22 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 16 0.34 Binding ≤ 1μM
    NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 16 0.34 Binding ≤ 10μM
    ANDR_HUMAN P10275 Androgen Receptor, Human 10000 0.22 Functional ≤ 10μM
    NR1H4_MOUSE Q60641 Bile Acid Receptor, Mouse 152 0.30 Functional ≤ 10μM
    NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 15 0.34 Functional ≤ 10μM
    ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 10000 0.22 Functional ≤ 10μM
    GCR_HUMAN P04150 Glucocorticoid Receptor, Human 10000 0.22 Functional ≤ 10μM
    MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 10000 0.22 Functional ≤ 10μM
    PRGR_HUMAN P06401 Progesterone Receptor, Human 10000 0.22 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.68 12.79 -10.7 1 5 0 62 438.474 4

    Analogs

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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) 2.44 10.84 -12.82 3 8 0 99 474.487 7

    Analogs

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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) 2.44 10.85 -12.66 3 8 0 99 474.487 7

    Analogs

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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) 4.85 -0.55 -12.57 3 7 0 92 482.821 6

    Analogs

    15889372
    15889372

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.29 Binding ≤ 10μM
    NR1H4-1-E Bile Acid Receptor FXR (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.29 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 25 0.29 Binding ≤ 1μM
    NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 25 0.29 Binding ≤ 10μM
    NR1H4_HUMAN Q96RI1 Bile Acid Receptor FXR, Human 25 0.29 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 7.51 17.09 -13.12 0 5 0 50 496.651 9

    Analogs

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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) 4.38 10 -23.65 2 10 0 111 632.664 12
    Mid Mid (pH 6-8) 4.38 12.26 -57.4 3 10 1 112 633.672 12

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AURKA-3-E Serine/threonine-protein Kinase Aurora-A (cluster #3 Of 3), Eukaryotic Eukaryotes 110 0.26 Binding ≤ 10μM
    AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.25 Binding ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 198 0.25 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 100 0.26 Binding ≤ 1μM
    AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 100 0.26 Binding ≤ 1μM
    AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 100 0.26 Binding ≤ 10μM
    AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 100 0.26 Binding ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 198 0.25 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.31 10.31 -16.66 2 9 0 98 513.598 10

    Analogs

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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) 6.76 10.23 -3.75 2 2 0 40 400.647 6

    Analogs

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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) 1.47 -3.09 -20.68 1 6 0 61 353.419 4

    Analogs

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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) 4.05 0.38 -13.78 1 7 0 90 443.521 11

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-8-E Carbonic Anhydrase I (cluster #8 Of 12), Eukaryotic Eukaryotes 2 1.11 Binding ≤ 10μM
    CAH2-10-E Carbonic Anhydrase II (cluster #10 Of 15), Eukaryotic Eukaryotes 36 0.95 Binding ≤ 10μM
    CAH9-6-E Carbonic Anhydrase IX (cluster #6 Of 11), Eukaryotic Eukaryotes 63 0.92 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2.1 1.10 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1.3 1.13 Binding ≤ 1μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 63 0.92 Binding ≤ 1μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 2.1 1.10 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 1.3 1.13 Binding ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 63 0.92 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) 0.75 -0.12 -11.55 2 4 0 69 173.193 2

    Analogs

    4029101
    4029101
    4029102
    4029102
    4029103
    4029103
    4029104
    4029104
    5275849
    5275849

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 7943 0.29 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50425 Z50425 Plasmodium Falciparum 10000 0.28 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.25 8.29 -9.21 1 3 0 46 337.463 0

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
    KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
    KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.35 Binding ≤ 10μM
    KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.41 Binding ≤ 10μM
    KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.41 Binding ≤ 10μM
    KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.41 Binding ≤ 10μM
    MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 49 0.47 Binding ≤ 10μM
    P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.42 Binding ≤ 10μM
    PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
    PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 16 0.50 Binding ≤ 10μM
    PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 660 0.39 Binding ≤ 10μM
    Z103203-1-O A375 (cluster #1 Of 3), Other Other 580 0.40 Functional ≤ 10μM
    Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 270 0.42 Functional ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 1300 0.37 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KCC2A_MOUSE P11798 CaM Kinase II Alpha, Mouse 370 0.41 Binding ≤ 1μM
    KCC2B_MOUSE P28652 CaM Kinase II Beta, Mouse 370 0.41 Binding ≤ 1μM
    KCC2G_MOUSE Q923T9 CaM Kinase II Gamma, Mouse 370 0.41 Binding ≤ 1μM
    MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 49 0.47 Binding ≤ 1μM
    P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 220 0.42 Binding ≤ 1μM
    PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 41 0.47 Binding ≤ 1μM
    PK3CA_BOVIN P32871 PI3-kinase P110-alpha Subunit, Bovin 2.5 0.55 Binding ≤ 1μM
    PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 16 0.50 Binding ≤ 1μM
    PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 660 0.39 Binding ≤ 1μM
    KCC2A_MOUSE P11798 CaM Kinase II Alpha, Mouse 370 0.41 Binding ≤ 10μM
    KCC2B_MOUSE P28652 CaM Kinase II Beta, Mouse 370 0.41 Binding ≤ 10μM
    KCC2G_MOUSE Q923T9 CaM Kinase II Gamma, Mouse 370 0.41 Binding ≤ 10μM
    KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 3400 0.35 Binding ≤ 10μM
    KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 3400 0.35 Binding ≤ 10μM
    KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 3400 0.35 Binding ≤ 10μM
    MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 49 0.47 Binding ≤ 10μM
    P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 220 0.42 Binding ≤ 10μM
    PK3CA_BOVIN P32871 PI3-kinase P110-alpha Subunit, Bovin 2.5 0.55 Binding ≤ 10μM
    PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 41 0.47 Binding ≤ 10μM
    PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 16 0.50 Binding ≤ 10μM
    PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 660 0.39 Binding ≤ 10μM
    Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 270 0.42 Functional ≤ 10μM
    Z103203 Z103203 A375 580 0.40 Functional ≤ 10μM
    Z81170 Z81170 LNCaP (Prostate Carcinoma) 1300 0.37 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) 2.98 4.03 -14.97 1 5 0 58 313.382 2
    Lo Low (pH 4.5-6) 2.98 4.35 -28.48 2 5 1 60 314.39 2

    Analogs

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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) 3.05 7.67 -12.34 1 5 0 55 336.391 3
    Hi High (pH 8-9.5) 4.35 7.26 -44.91 0 5 -1 58 335.383 3

    Analogs

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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) 1.42 6.83 -20.73 1 8 0 91 351.366 4
    Mid Mid (pH 6-8) 1.42 7.83 -51.3 2 8 1 92 352.374 4

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.36 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 130 0.32 Binding ≤ 1μM
    PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 130 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) 3.41 12.77 -16.01 2 8 0 105 397.442 3

    Analogs

    14975141
    14975141

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 193 0.30 Binding ≤ 10μM
    P85B-2-E PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
    PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    PK3CG-3-E PI3-kinase P110-gamma Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    PK3CG-3-E PI3-kinase P110-gamma Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 10 0.36 Functional ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 1464 0.26 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 193 0.30 Binding ≤ 1μM
    PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 0.5 0.42 Binding ≤ 1μM
    PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 0.5 0.42 Binding ≤ 1μM
    PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 0.5 0.42 Binding ≤ 1μM
    PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 0.5 0.42 Binding ≤ 1μM
    P85B_HUMAN O00459 PI3-kinase P85-beta Subunit, Human 0.5 0.42 Binding ≤ 1μM
    MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 193 0.30 Binding ≤ 10μM
    PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 0.5 0.42 Binding ≤ 10μM
    PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 0.5 0.42 Binding ≤ 10μM
    PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 0.5 0.42 Binding ≤ 10μM
    PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 0.5 0.42 Binding ≤ 10μM
    P85B_HUMAN O00459 PI3-kinase P85-beta Subunit, Human 0.5 0.42 Binding ≤ 10μM
    Z81170 Z81170 LNCaP (Prostate Carcinoma) 1464 0.26 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 10 0.36 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.02 1.2 -13.15 1 8 0 112 430.453 4

    Analogs

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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) 5.77 14.76 -17.99 0 6 0 77 469.548 3

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 45 0.34 Binding ≤ 10μM
    PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 16 0.36 Binding ≤ 10μM
    PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 44 0.34 Binding ≤ 10μM
    PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
    PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 49 0.34 Binding ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 210 0.31 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 16 0.36 Binding ≤ 1μM
    PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 44 0.34 Binding ≤ 1μM
    PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 4.6 0.39 Binding ≤ 1μM
    PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 49 0.34 Binding ≤ 1μM
    MTOR_RAT P42346 Serine/threonine-protein Kinase MTOR, Rat 45 0.34 Binding ≤ 1μM
    PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 16 0.36 Binding ≤ 10μM
    PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 44 0.34 Binding ≤ 10μM
    PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 4.6 0.39 Binding ≤ 10μM
    PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 49 0.34 Binding ≤ 10μM
    MTOR_RAT P42346 Serine/threonine-protein Kinase MTOR, Rat 45 0.34 Binding ≤ 10μM
    Z81170 Z81170 LNCaP (Prostate Carcinoma) 210 0.31 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.14 -4.94 -11.62 0 9 0 81 417.42 4

    Analogs

    19862654
    19862654

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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) 3.27 9.08 -11.61 1 6 0 59 364.449 4

    Analogs

    19862652
    19862652

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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) 3.27 9.05 -11.56 1 6 0 59 364.449 4

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.30 Binding ≤ 10μM
    CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3900 0.29 Binding ≤ 10μM
    DAPK1-1-E Death-associated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.30 Binding ≤ 10μM
    DAPK2-1-E Death-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.30 Binding ≤ 10μM
    DAPK3-1-E Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.33 Binding ≤ 10μM
    LIMK2-1-E LIM Domain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.29 Binding ≤ 10μM
    MRCKA-1-E Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.31 Binding ≤ 10μM
    MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.31 Binding ≤ 10μM
    P3C2B-1-E Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
    PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
    PK3CB-1-E PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
    PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 250 0.36 Binding ≤ 10μM
    RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.29 Binding ≤ 10μM
    Z103203-1-O A375 (cluster #1 Of 3), Other Other 330 0.35 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 180 0.36 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 540 0.34 Functional ≤ 10μM
    Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 1 0.48 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 540 0.34 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 840 0.33 Binding ≤ 1μM
    P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 10 0.43 Binding ≤ 1μM
    PK3CA_BOVIN P32871 PI3-kinase P110-alpha Subunit, Bovin 3.6 0.45 Binding ≤ 1μM
    PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 3.6 0.45 Binding ≤ 1μM
    PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 3 0.46 Binding ≤ 1μM
    PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 250 0.36 Binding ≤ 1μM
    DAPK1_HUMAN P53355 Death-associated Protein Kinase 1, Human 2400 0.30 Binding ≤ 10μM
    DAPK2_HUMAN Q9UIK4 Death-associated Protein Kinase 2, Human 2700 0.30 Binding ≤ 10μM
    DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 840 0.33 Binding ≤ 10μM
    CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 3900 0.29 Binding ≤ 10μM
    LIMK2_HUMAN P53671 LIM Domain Kinase 2, Human 3500 0.29 Binding ≤ 10μM
    MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 1500 0.31 Binding ≤ 10μM
    P3C2B_HUMAN O00750 Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human 10 0.43 Binding ≤ 10μM
    PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 3.6 0.45 Binding ≤ 10μM
    PK3CA_BOVIN P32871 PI3-kinase P110-alpha Subunit, Bovin 3.6 0.45 Binding ≤ 10μM
    PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 3 0.46 Binding ≤ 10μM
    PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 250 0.36 Binding ≤ 10μM
    BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 2300 0.30 Binding ≤ 10μM
    MRCKA_HUMAN Q5VT25 Serine/threonine-protein Kinase MRCK-A, Human 1800 0.31 Binding ≤ 10μM
    RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 3700 0.29 Binding ≤ 10μM
    Z103203 Z103203 A375 330 0.35 Functional ≤ 10μM
    Z80682 Z80682 A549 (Lung Carcinoma Cells) 540 0.34 Functional ≤ 10μM
    Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 540 0.34 Functional ≤ 10μM
    Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 0.6 0.50 Functional ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 130 0.37 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) 2.75 -6.5 -13.05 1 7 0 84 348.362 2

    Analogs

    12504504
    12504504

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    Activity (Go SEA)

    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) 1.25 1.79 -13.38 1 5 0 76 257.274 1

    Analogs

    12446748
    12446748
    12446750
    12446750
    12446752
    12446752
    12446753
    12446753

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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) 1.49 -9.95 -13.77 5 9 0 153 416.382 3

    Analogs

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    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 0.08 -20.07 3 7 0 108 389.886 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    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) 2.53 3.87 -11.03 2 5 0 83 305.286 2

    Analogs

    3995884
    3995884

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MTOR-2-E Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic Eukaryotes 40 0.33 Binding ≤ 10μM
    MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.24 Binding ≤ 10μM
    P85A-2-E PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
    P85B-2-E PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
    PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
    PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.37 Binding ≤ 10μM
    PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.36 Binding ≤ 10μM
    PK3CG-3-E PI3-kinase P110-gamma Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 89 0.32 Binding ≤ 10μM
    PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.37 Binding ≤ 10μM
    PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.33 Binding ≤ 10μM
    PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.31 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.23 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 98 0.32 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 120 0.31 Binding ≤ 1μM
    MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 40 0.33 Binding ≤ 1μM
    MYLK_CHICK P11799 Myosin Light Chain Kinase, Smooth Muscle, Chick 260 0.30 Binding ≤ 1μM
    MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 170 0.31 Binding ≤ 1μM
    PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 1 0.41 Binding ≤ 1μM
    PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 10 0.36 Binding ≤ 1μM
    PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 4 0.38 Binding ≤ 1μM
    PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 19 0.35 Binding ≤ 1μM
    P85A_HUMAN P27986 PI3-kinase P85-alpha Subunit, Human 1.2 0.40 Binding ≤ 1μM
    P85B_HUMAN O00459 PI3-kinase P85-beta Subunit, Human 4.2 0.38 Binding ≤ 1μM
    PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 5.8 0.37 Binding ≤ 1μM
    PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 220 0.30 Binding ≤ 1μM
    PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 120 0.31 Binding ≤ 10μM
    MTOR_HUMAN P42345 FK506 Binding Protein 12, Human 40 0.33 Binding ≤ 10μM
    MYLK_CHICK P11799 Myosin Light Chain Kinase, Smooth Muscle, Chick 260 0.30 Binding ≤ 10μM
    MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 170 0.31 Binding ≤ 10μM
    PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 1 0.41 Binding ≤ 10μM
    PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 10 0.36 Binding ≤ 10μM
    PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 4 0.38 Binding ≤ 10μM
    PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 19 0.35 Binding ≤ 10μM
    P85A_HUMAN P27986 PI3-kinase P85-alpha Subunit, Human 1.2 0.40 Binding ≤ 10μM
    P85B_HUMAN O00459 PI3-kinase P85-beta Subunit, Human 4.2 0.38 Binding ≤ 10μM
    PLK1_HUMAN P53350 Serine/threonine-protein Kinase PLK1, Human 1300 0.27 Binding ≤ 10μM
    PLK3_HUMAN Q9H4B4 Serine/threonine-protein Kinase PLK3, Human 220 0.30 Binding ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 98 0.32 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.84 8.68 -13.81 0 8 0 109 428.437 4

    Analogs

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 1500 0.39 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 1500 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) 2.62 3.83 -11.69 2 7 0 86 311.725 4

    Parameters Provided:

    page.format = targets
    page.num = 1
    catalog.name = prousviapc
    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  WHERE c.free = 1 AND c.short_name LIKE 'prousviapc' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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