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

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 0.16 -4.56 -19.92 4 7 0 118 331.297 2

    Analogs

    3977973
    3977973
    3977974
    3977974
    3977975
    3977975
    4213048
    4213048
    36371046
    36371046

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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) 2.38 6.56 -8.95 2 4 0 75 376.468 1

    Analogs

    3977973
    3977973
    3977974
    3977974
    3977975
    3977975
    4213048
    4213048
    36371046
    36371046

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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) 2.38 0.33 -8.58 2 4 0 74 376.468 1

    Analogs

    3977973
    3977973
    3977974
    3977974
    3977975
    3977975
    4213048
    4213048
    36371046
    36371046

    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) 2.38 0.55 -10.12 2 4 0 74 376.468 1

    Analogs

    3977973
    3977973
    3977974
    3977974
    3977975
    3977975
    4213048
    4213048
    36371046
    36371046

    Draw Identity 99% 90% 80% 70%

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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) 2.38 0.45 -10.81 2 4 0 74 376.468 1

    Analogs

    3977887
    3977887
    3977888
    3977888
    3977889
    3977889
    3977890
    3977890
    4097286
    4097286

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
    GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.36 Functional ≤ 10μM
    Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 1 0.41 Functional ≤ 10μM
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 3162 0.25 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    GCR_RAT P06536 Glucocorticoid Receptor, Rat 2.9 0.39 Binding ≤ 1μM
    GCR_RAT P06536 Glucocorticoid Receptor, Rat 2.9 0.39 Binding ≤ 10μM
    GCR_HUMAN P04150 Glucocorticoid Receptor, Human 12.4 0.36 Functional ≤ 10μM
    Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 0.96 0.41 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 2511.88643 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) 3.19 6.66 -13.25 2 6 0 93 430.541 4

    Analogs

    3830334
    3830334

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
    GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.36 Functional ≤ 10μM
    Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 1 0.41 Functional ≤ 10μM
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 3162 0.25 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    GCR_RAT P06536 Glucocorticoid Receptor, Rat 2.9 0.39 Binding ≤ 1μM
    GCR_RAT P06536 Glucocorticoid Receptor, Rat 2.9 0.39 Binding ≤ 10μM
    GCR_HUMAN P04150 Glucocorticoid Receptor, Human 12.4 0.36 Functional ≤ 10μM
    Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 0.96 0.41 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 2511.88643 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) 3.19 6.66 -12.84 2 6 0 93 430.541 4

    Analogs

    8789850
    8789850
    11592769
    11592769
    11592770
    11592770
    22049777
    22049777
    26255038
    26255038

    Draw Identity 99% 90% 80% 70%

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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) 4.49 12.76 -16.85 1 7 0 107 521.05 8

    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) 2.77 7.29 -15.02 2 6 0 101 416.514 4
    Ref Reference (pH 7) 2.77 7.48 -15.13 2 6 0 101 416.514 4

    Analogs

    Draw Identity 99% 90% 80% 70%

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 140 0.37 Binding ≤ 10μM
    CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 713 0.33 Binding ≤ 10μM
    B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 34 0.40 Binding ≤ 10μM
    C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 690 0.33 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 18 0.42 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 98 0.38 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 689 0.33 Binding ≤ 10μM
    CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 21 0.41 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 290 0.35 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 794 0.33 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 93 0.38 Binding ≤ 10μM
    CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 94 0.38 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 2170 0.30 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
    COX2-1-E Cytochrome C Oxidase Subunit 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.39 Binding ≤ 10μM
    MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 810 0.33 Binding ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 9730 0.27 Binding ≤ 10μM
    PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
    Q8HZR1-1-E Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5570 0.28 Binding ≤ 10μM
    Q8SPQ9-2-E Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic Eukaryotes 900 0.33 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.41 Functional ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.35 Functional ≤ 10μM
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.31 Functional ≤ 10μM
    PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.29 Functional ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.27 ADME/T ≤ 10μM
    CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 108 0.38 Binding ≤ 10μM
    Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 21 0.41 Binding ≤ 10μM
    Z100741-1-O MC9 (Mast Cells) (cluster #1 Of 2), Other Other 400 0.34 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 6670 0.28 Functional ≤ 10μM
    Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 5000 0.29 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 34.2 0.40 Binding ≤ 1μM
    CAH_METTE P40881 Carbonic Anhydrase, Mette 140 0.37 Binding ≤ 1μM
    CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 713 0.33 Binding ≤ 1μM
    C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 690 0.33 Binding ≤ 1μM
    Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 21 0.41 Binding ≤ 1μM
    CAN_YEAST P53615 Carbonic Anhydrase, Yeast 108 0.38 Binding ≤ 1μM
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 45 0.40 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 21 0.41 Binding ≤ 1μM
    CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 290 0.35 Binding ≤ 1μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 880 0.33 Binding ≤ 1μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 16 0.42 Binding ≤ 1μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 794 0.33 Binding ≤ 1μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 93 0.38 Binding ≤ 1μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 94 0.38 Binding ≤ 1μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 18 0.42 Binding ≤ 1μM
    CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 98 0.38 Binding ≤ 1μM
    CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 689 0.33 Binding ≤ 1μM
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 3.54 0.46 Binding ≤ 1μM
    PGH1_MOUSE P22437 Cyclooxygenase-1, Mouse 0.7 0.49 Binding ≤ 1μM
    PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 210 0.36 Binding ≤ 1μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 0.519995997 0.50 Binding ≤ 1μM
    Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 900 0.33 Binding ≤ 1μM
    PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 0.51 0.50 Binding ≤ 1μM
    PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 100 0.38 Binding ≤ 1μM
    PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 57 0.39 Binding ≤ 1μM
    COX2_SHEEP O78750 Cytochrome C Oxidase Subunit 2, Sheep 60 0.39 Binding ≤ 1μM
    MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 810 0.33 Binding ≤ 1μM
    B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 34.2 0.40 Binding ≤ 10μM
    Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1017 0.32 Binding ≤ 10μM
    C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 690 0.33 Binding ≤ 10μM
    CAN_YEAST P53615 Carbonic Anhydrase, Yeast 108 0.38 Binding ≤ 10μM
    CAH_METTE P40881 Carbonic Anhydrase, Mette 1010 0.32 Binding ≤ 10μM
    CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 713 0.33 Binding ≤ 10μM
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 45 0.40 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 21 0.41 Binding ≤ 10μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 880 0.33 Binding ≤ 10μM
    CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 290 0.35 Binding ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 16 0.42 Binding ≤ 10μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 794 0.33 Binding ≤ 10μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 93 0.38 Binding ≤ 10μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 94 0.38 Binding ≤ 10μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2170 0.30 Binding ≤ 10μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 18 0.42 Binding ≤ 10μM
    CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 98 0.38 Binding ≤ 10μM
    CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 689 0.33 Binding ≤ 10μM
    Q8HZR1_CANFA Q8HZR1 Cyclooxygenase-1, Canine 5570 0.28 Binding ≤ 10μM
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1689 0.31 Binding ≤ 10μM
    PGH1_MOUSE P22437 Cyclooxygenase-1, Mouse 0.7 0.49 Binding ≤ 10μM
    PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 210 0.36 Binding ≤ 10μM
    PGH1_BOVIN O62664 Cyclooxygenase-1, Bovin 7700 0.28 Binding ≤ 10μM
    PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 0.51 0.50 Binding ≤ 10μM
    PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 100 0.38 Binding ≤ 10μM
    PGH2_BOVIN O62698 Cyclooxygenase-2, Bovin 57 0.39 Binding ≤ 10μM
    Q8SPQ9_CANFA Q8SPQ9 Cyclooxygenase-2, Canine 900 0.33 Binding ≤ 10μM
    PGH2_RAT P35355 Cyclooxygenase-2, Rat 1100 0.32 Binding ≤ 10μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 0.519995997 0.50 Binding ≤ 10μM
    COX2_SHEEP O78750 Cytochrome C Oxidase Subunit 2, Sheep 60 0.39 Binding ≤ 10μM
    MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 810 0.33 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 21 0.41 Functional ≤ 10μM
    CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 290 0.35 Functional ≤ 10μM
    PGH1_HUMAN P23219 Cyclooxygenase-1, Human 1880 0.31 Functional ≤ 10μM
    PGH2_HUMAN P35354 Cyclooxygenase-2, Human 110 0.37 Functional ≤ 10μM
    Z50587 Z50587 Homo Sapiens 164 0.37 Functional ≤ 10μM
    Z100741 Z100741 MC9 (Mast Cells) 300 0.35 Functional ≤ 10μM
    Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 5000 0.29 Functional ≤ 10μM
    CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 10000 0.27 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) 3.61 5.33 -11.94 2 5 0 78 381.379 4

    Analogs

    16952920
    16952920

    Draw Identity 99% 90% 80% 70%

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 27 0.71 Functional ≤ 10μM
    Z101829-1-O HBV Genotype D (cluster #1 Of 1), Other Other 460 0.59 Functional ≤ 10μM
    Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 400 0.60 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 2200 0.53 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 81 0.66 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 969 0.56 Functional ≤ 10μM
    Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 2000 0.53 Functional ≤ 10μM
    Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 60 0.67 Functional ≤ 10μM
    Z50681-1-O Duck Hepatitis B Virus (cluster #1 Of 2), Other Other 44 0.69 Functional ≤ 10μM
    Z50755-1-O Anas Sp. (cluster #1 Of 1), Other Other 100 0.65 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 7000 0.48 Functional ≤ 10μM
    Z80947-1-O Hepatoblastoma Cell Line (cluster #1 Of 1), Other Other 70 0.67 Functional ≤ 10μM
    Z80949-1-O Hepatoma Cell Line (cluster #1 Of 1), Other Other 10 0.75 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 8 0.76 Functional ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 42 0.69 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 42 0.69 Binding ≤ 1μM
    Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 42 0.69 Binding ≤ 10μM
    Z50755 Z50755 Anas Sp. 100 0.65 Functional ≤ 10μM
    Z50681 Z50681 Duck Hepatitis B Virus 40 0.69 Functional ≤ 10μM
    Z101829 Z101829 HBV Genotype D 30 0.70 Functional ≤ 10μM
    Z50606 Z50606 Hepatitis B Virus 100 0.65 Functional ≤ 10μM
    Z80947 Z80947 Hepatoblastoma Cell Line 70 0.67 Functional ≤ 10μM
    Z80949 Z80949 Hepatoma Cell Line 10 0.75 Functional ≤ 10μM
    Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 200 0.63 Functional ≤ 10μM
    Z50602 Z50602 Human Herpesvirus 1 2200 0.53 Functional ≤ 10μM
    Z50518 Z50518 Human Herpesvirus 4 400 0.60 Functional ≤ 10μM
    Z50677 Z50677 Human Immunodeficiency Virus 1.8 0.82 Functional ≤ 10μM
    Z50607 Z50607 Human Immunodeficiency Virus 1 1.8 0.82 Functional ≤ 10μM
    Z50658 Z50658 Human Immunodeficiency Virus 2 2000 0.53 Functional ≤ 10μM
    Z80295 Z80295 MT4 (Lymphocytes) 100 0.65 Functional ≤ 10μM
    Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 11.6 0.74 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) -1.09 -2.17 -16.53 3 6 0 90 229.261 2

    Analogs

    5065158
    5065158
    346
    346

    Draw Identity 99% 90% 80% 70%

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.125892541 0.60 Binding ≤ 1μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.501187234 0.57 Binding ≤ 1μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.251188643 0.58 Binding ≤ 1μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.158489319 0.60 Binding ≤ 1μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.199526231 0.59 Binding ≤ 1μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.125892541 0.60 Binding ≤ 10μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.501187234 0.57 Binding ≤ 10μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.251188643 0.58 Binding ≤ 10μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.158489319 0.60 Binding ≤ 10μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.199526231 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) -0.85 11.13 -35.57 1 4 1 47 318.437 5

    Analogs

    5065158
    5065158
    346
    346

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.125892541 0.60 Binding ≤ 1μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.501187234 0.57 Binding ≤ 1μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.251188643 0.58 Binding ≤ 1μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.158489319 0.60 Binding ≤ 1μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.199526231 0.59 Binding ≤ 1μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.125892541 0.60 Binding ≤ 10μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.501187234 0.57 Binding ≤ 10μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.251188643 0.58 Binding ≤ 10μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.158489319 0.60 Binding ≤ 10μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.199526231 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) -0.85 11.14 -35.8 1 4 1 47 318.437 5

    Analogs

    896958
    896958
    896968
    896968
    968301
    968301
    5065156
    5065156
    5065158
    5065158

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.125892541 0.60 Binding ≤ 1μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.501187234 0.57 Binding ≤ 1μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.251188643 0.58 Binding ≤ 1μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.158489319 0.60 Binding ≤ 1μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.199526231 0.59 Binding ≤ 1μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.125892541 0.60 Binding ≤ 10μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.501187234 0.57 Binding ≤ 10μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.251188643 0.58 Binding ≤ 10μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.158489319 0.60 Binding ≤ 10μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.199526231 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) -0.85 10.75 -34.79 1 4 1 47 318.437 5

    Analogs

    5065158
    5065158
    346
    346

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM2-1-E Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.125892541 0.60 Binding ≤ 1μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.501187234 0.57 Binding ≤ 1μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.251188643 0.58 Binding ≤ 1μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.158489319 0.60 Binding ≤ 1μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.199526231 0.59 Binding ≤ 1μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.125892541 0.60 Binding ≤ 10μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 0.501187234 0.57 Binding ≤ 10μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.251188643 0.58 Binding ≤ 10μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.158489319 0.60 Binding ≤ 10μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.199526231 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) -0.85 10.75 -34.86 1 4 1 47 318.437 5

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 2.07 3.59 -15.94 3 5 0 95 374.477 2

    Analogs

    20253
    20253

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 348 0.41 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 4130 0.34 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 138 0.44 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 196 0.43 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 917 0.38 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1347 0.37 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 23 0.49 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 348 0.41 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 138 0.44 Binding ≤ 1μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 196 0.43 Binding ≤ 1μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 23 0.49 Binding ≤ 1μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 917 0.38 Binding ≤ 1μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 9 0.51 Binding ≤ 1μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.54 Binding ≤ 1μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4.5 0.53 Binding ≤ 1μM
    CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 15 0.50 Binding ≤ 1μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 348 0.41 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 138 0.44 Binding ≤ 10μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 196 0.43 Binding ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 23 0.49 Binding ≤ 10μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 917 0.38 Binding ≤ 10μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 9 0.51 Binding ≤ 10μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 1347 0.37 Binding ≤ 10μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.54 Binding ≤ 10μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4.5 0.53 Binding ≤ 10μM
    CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 15 0.50 Binding ≤ 10μM
    CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 4130 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) 1.22 -2.05 -19.26 4 6 0 109 338.772 2

    Analogs

    57255
    57255

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 348 0.41 Binding ≤ 10μM
    CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 4130 0.34 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 138 0.44 Binding ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 196 0.43 Binding ≤ 10μM
    CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 917 0.38 Binding ≤ 10μM
    CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 1347 0.37 Binding ≤ 10μM
    CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.54 Binding ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 23 0.49 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 348 0.41 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 138 0.44 Binding ≤ 1μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 196 0.43 Binding ≤ 1μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 23 0.49 Binding ≤ 1μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 917 0.38 Binding ≤ 1μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 9 0.51 Binding ≤ 1μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.54 Binding ≤ 1μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4.5 0.53 Binding ≤ 1μM
    CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 15 0.50 Binding ≤ 1μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 348 0.41 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 138 0.44 Binding ≤ 10μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 196 0.43 Binding ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 23 0.49 Binding ≤ 10μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 917 0.38 Binding ≤ 10μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 9 0.51 Binding ≤ 10μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 1347 0.37 Binding ≤ 10μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.54 Binding ≤ 10μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4.5 0.53 Binding ≤ 10μM
    CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 15 0.50 Binding ≤ 10μM
    CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 4130 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) 1.22 -2.11 -15.19 4 6 0 109 338.772 2

    Analogs

    3984042
    3984042
    4245612
    4245612
    4245664
    4245664
    4521332
    4521332
    26504552
    26504552

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
    HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.37 Binding ≤ 10μM
    HMDH-1-E HMG-CoA Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.37 Functional ≤ 10μM
    Z80952-1-O HES (cluster #1 Of 1), Other Other 7 0.38 Functional ≤ 10μM
    Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 40 0.35 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other Other 27 0.35 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    HMDH_HUMAN P04035 HMG-CoA Reductase, Human 11 0.37 Binding ≤ 1μM
    HMDH_RAT P51639 HMG-CoA Reductase, Rat 18 0.36 Binding ≤ 1μM
    HMDH_RAT P51639 HMG-CoA Reductase, Rat 18 0.36 Binding ≤ 10μM
    HMDH_HUMAN P04035 HMG-CoA Reductase, Human 11 0.37 Binding ≤ 10μM
    Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 40 0.35 Functional ≤ 10μM
    Z80952 Z80952 HES 6.5 0.38 Functional ≤ 10μM
    HMDH_HUMAN P04035 HMG-CoA Reductase, Human 12 0.37 Functional ≤ 10μM
    Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 150 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) 4.76 11.51 -13.61 1 5 0 73 418.574 7

    Analogs

    8585156
    8585156
    3977840
    3977840

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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) 2.59 5.98 -18.64 2 6 0 93 434.504 2

    Analogs

    1530855
    1530855

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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 6200 0.43 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 1μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 270 0.54 Binding ≤ 1μM
    CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 10μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 10000 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) 0.76 2.19 -10.22 3 4 0 72 232.283 2

    Analogs

    1530856
    1530856

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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 6200 0.43 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 1μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 270 0.54 Binding ≤ 1μM
    CP19A_RAT P22443 Cytochrome P450 19A1, Rat 260 0.54 Binding ≤ 10μM
    CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 10000 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) 0.76 2.15 -10.17 3 4 0 72 232.283 2

    Analogs

    3984042
    3984042
    4245612
    4245612
    4245664
    4245664
    4521332
    4521332
    26504552
    26504552

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
    HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
    HMDH-1-E HMG-CoA Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 27 0.37 Binding ≤ 10μM
    HMDH-1-E HMG-CoA Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.35 Functional ≤ 10μM
    ICAM1-2-E Intercellular Adhesion Molecule-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3780 0.26 Functional ≤ 10μM
    ITAL-2-E Leukocyte Adhesion Glycoprotein LFA-1 Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 3780 0.26 Functional ≤ 10μM
    Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 25 0.37 Functional ≤ 10μM
    Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 7100 0.25 Functional ≤ 10μM
    Z80952-1-O HES (cluster #1 Of 1), Other Other 17 0.38 Functional ≤ 10μM
    Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 50 0.35 Functional ≤ 10μM
    Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 79 0.34 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    HMDH_MOUSE Q01237 HMG-CoA Reductase, Mouse 27 0.37 Binding ≤ 1μM
    HMDH_RAT P51639 HMG-CoA Reductase, Rat 9.2 0.39 Binding ≤ 1μM
    HMDH_HUMAN P04035 HMG-CoA Reductase, Human 0.1 0.48 Binding ≤ 1μM
    HMDH_MOUSE Q01237 HMG-CoA Reductase, Mouse 27 0.37 Binding ≤ 10μM
    HMDH_RAT P51639 HMG-CoA Reductase, Rat 9.2 0.39 Binding ≤ 10μM
    HMDH_HUMAN P04035 HMG-CoA Reductase, Human 0.1 0.48 Binding ≤ 10μM
    Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 50 0.35 Functional ≤ 10μM
    Z80952 Z80952 HES 13 0.38 Functional ≤ 10μM
    HMDH_HUMAN P04035 HMG-CoA Reductase, Human 29 0.36 Functional ≤ 10μM
    ICAM1_HUMAN P05362 Intercellular Adhesion Molecule-1, Human 3780 0.26 Functional ≤ 10μM
    ITAL_HUMAN P20701 Leukocyte Adhesion Glycoprotein LFA-1 Alpha, Human 3780 0.26 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 25 0.37 Functional ≤ 10μM
    Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 7100 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) 4.35 11.28 -12.84 1 5 0 73 404.547 7

    Analogs

    3978012
    3978012
    3978013
    3978013
    3978014
    3978014
    3978043
    3978043
    3978044
    3978044

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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) 2.06 2.36 -15.42 3 5 0 95 392.467 2

    Analogs

    3978012
    3978012
    3978013
    3978013
    3978014
    3978014
    3978043
    3978043
    3978044
    3978044

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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) 2.06 2.65 -15.96 3 5 0 95 392.467 2

    Analogs

    3978012
    3978012
    3978013
    3978013
    3978014
    3978014
    3978043
    3978043
    3978044
    3978044

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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) 2.06 2.99 -13.9 3 5 0 95 392.467 2

    Analogs

    3978012
    3978012
    3978013
    3978013
    3978014
    3978014
    3978043
    3978043
    3978044
    3978044

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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) 2.06 3.21 -15.6 3 5 0 95 392.467 2

    Analogs

    3865
    3865
    5959
    5959

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2B6-3-E Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic Eukaryotes 500 0.42 ADME/T ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 1100 0.40 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) 3.68 9.08 -5.9 0 3 0 30 321.829 4

    Analogs

    897222
    897222

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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) 1.95 -0.44 -18.45 4 7 0 118 421.422 4
    Mid Mid (pH 6-8) 1.95 -0.92 -44.66 3 7 -1 120 420.414 4

    Analogs

    601301
    601301

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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) 1.95 -0.45 -18.74 4 7 0 118 421.422 4
    Mid Mid (pH 6-8) 1.95 -0.86 -44.53 3 7 -1 120 420.414 4

    Analogs

    3978023
    3978023
    3978024
    3978024
    3978025
    3978025
    3978026
    3978026
    4535875
    4535875

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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) 2.14 8.57 -14.86 1 6 0 98 402.487 4

    Analogs

    Draw Identity 99% 90% 80% 70%

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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) 2.84 6.95 -10.42 2 3 0 48 236.274 0
    Ref Reference (pH 7) 2.60 5.58 -25.52 3 3 1 51 237.282 1
    Mid Mid (pH 6-8) 2.60 5.16 -7.11 2 3 0 49 236.274 1

    Analogs

    1408
    1408

    Draw Identity 99% 90% 80% 70%

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
    GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
    GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
    Z50574-1-O Xenopus Sp. (cluster #1 Of 2), Other Other 2300 0.44 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 3500 0.42 Binding ≤ 10μM
    GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 3500 0.42 Binding ≤ 10μM
    GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 3500 0.42 Binding ≤ 10μM
    Z50574 Z50574 Xenopus Sp. 2300 0.44 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) 2.40 9.08 -7.82 0 4 0 44 244.294 5
    Lo Low (pH 4.5-6) 2.40 9.59 -36.42 1 4 1 45 245.302 5

    Analogs

    17364045
    17364045

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    C11B1-1-E Cytochrome P450 11B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
    C11B2-2-E Cytochrome P450 11B2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
    GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
    GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
    GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 3500 0.42 Binding ≤ 10μM
    GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 2500 0.44 Functional ≤ 10μM
    GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.44 Functional ≤ 10μM
    GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.44 Functional ≤ 10μM
    Z50574-1-O Xenopus Sp. (cluster #1 Of 2), Other Other 2300 0.44 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 0.5 0.72 Binding ≤ 1μM
    C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 0.1 0.78 Binding ≤ 1μM
    C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 0.5 0.72 Binding ≤ 10μM
    C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 0.1 0.78 Binding ≤ 10μM
    GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 3500 0.42 Binding ≤ 10μM
    GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 3500 0.42 Binding ≤ 10μM
    GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 3500 0.42 Binding ≤ 10μM
    GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 1200 0.46 Functional ≤ 10μM
    GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 1200 0.46 Functional ≤ 10μM
    GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 1200 0.46 Functional ≤ 10μM
    Z50574 Z50574 Xenopus Sp. 2300 0.44 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) 2.40 9.09 -7.82 0 4 0 44 244.294 5
    Lo Low (pH 4.5-6) 2.40 9.59 -36.35 1 4 1 45 245.302 5

    Analogs

    3830314
    3830314

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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) -4.01 2.07 -34.67 2 4 1 52 161.225 4

    Analogs

    83
    83

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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) -4.01 2.05 -34.72 2 4 1 52 161.225 4

    Analogs

    512
    512

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 265 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 265 0.46 Binding ≤ 1μM
    5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 265 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) 2.16 5.69 -11.34 1 4 0 45 276.38 3
    Mid Mid (pH 6-8) 2.12 7.04 -48.98 1 4 1 43 277.388 3

    Analogs

    512
    512

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 265 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 265 0.46 Binding ≤ 1μM
    5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 265 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) 2.16 5.69 -11.35 1 4 0 45 276.38 3
    Mid Mid (pH 6-8) 2.12 6.82 -50.27 1 4 1 43 277.388 3

    Analogs

    Draw Identity 99% 90% 80% 70%

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACHA2-3-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 3509 0.76 Binding ≤ 10μM
    ACHB2-3-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
    ACHB4-4-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #4 Of 7), Eukaryotic Eukaryotes 180 0.94 Binding ≤ 10μM
    ACHD-2-E Acetylcholine Receptor Protein Delta Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 5000 0.74 Binding ≤ 10μM
    ACHP-1-E Acetylcholine-binding Protein (cluster #1 Of 3), Eukaryotic Eukaryotes 3162 0.77 Binding ≤ 10μM
    ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 770 0.86 Binding ≤ 10μM
    ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 220 0.93 Binding ≤ 10μM
    ACM5-1-E Muscarinic Acetylcholine Receptor M5 (cluster #1 Of 4), Eukaryotic Eukaryotes 790 0.85 Binding ≤ 10μM
    ACHA3-1-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8900 0.71 Functional ≤ 10μM
    ACHA7-2-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 4000 0.76 Functional ≤ 10μM
    ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 1.26 Functional ≤ 10μM
    ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 3), Eukaryotic Eukaryotes 220 0.93 Functional ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 1.19 Functional ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 1.12 Functional ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 3), Eukaryotic Eukaryotes 630 0.87 Functional ≤ 10μM
    Z104281-1-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #1 Of 2), Other Other 41 1.03 Binding ≤ 10μM
    Z104286-1-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #1 Of 2), Other Other 11 1.11 Binding ≤ 10μM
    Z104287-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 3), Other Other 881 0.85 Binding ≤ 10μM
    Z104289-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 2), Other Other 83 0.99 Binding ≤ 10μM
    Z104290-3-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #3 Of 4), Other Other 8 1.13 Binding ≤ 10μM
    Z104303-2-O Muscarinic Acetylcholine Receptor (cluster #2 Of 7), Other Other 12 1.11 Binding ≤ 10μM
    Z102306-2-O Aorta (cluster #2 Of 6), Other Other 1000 0.84 Functional ≤ 10μM
    Z104287-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 8700 0.71 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 43 1.03 Binding ≤ 1μM
    Z104303 Z104303 Muscarinic Acetylcholine Receptor 12 1.11 Binding ≤ 1μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 770 0.86 Binding ≤ 1μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 220 0.93 Binding ≤ 1μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 790 0.85 Binding ≤ 1μM
    ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 180 0.94 Binding ≤ 1μM
    ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 180 0.94 Binding ≤ 1μM
    ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 180 0.94 Binding ≤ 1μM
    Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 11 1.11 Binding ≤ 1μM
    Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 41 1.03 Binding ≤ 1μM
    Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 620 0.87 Binding ≤ 1μM
    Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 37.7 1.04 Binding ≤ 1μM
    Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 83 0.99 Binding ≤ 1μM
    ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 43 1.03 Binding ≤ 10μM
    ACHP_LYMST P58154 Acetylcholine-binding Protein, Lymst 3162.27766 0.77 Binding ≤ 10μM
    Z104303 Z104303 Muscarinic Acetylcholine Receptor 12 1.11 Binding ≤ 10μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 770 0.86 Binding ≤ 10μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 220 0.93 Binding ≤ 10μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 790 0.85 Binding ≤ 10μM
    ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 180 0.94 Binding ≤ 10μM
    ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 3509 0.76 Binding ≤ 10μM
    ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 180 0.94 Binding ≤ 10μM
    ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 180 0.94 Binding ≤ 10μM
    Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 11 1.11 Binding ≤ 10μM
    Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 41 1.03 Binding ≤ 10μM
    Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 620 0.87 Binding ≤ 10μM
    Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 37.7 1.04 Binding ≤ 10μM
    Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 83 0.99 Binding ≤ 10μM
    Z102306 Z102306 Aorta 1000 0.84 Functional ≤ 10μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.1 1.25 Functional ≤ 10μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 220 0.93 Functional ≤ 10μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 3.2 1.19 Functional ≤ 10μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 10 1.12 Functional ≤ 10μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 1.2 1.25 Functional ≤ 10μM
    ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 8900 0.71 Functional ≤ 10μM
    ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 4000 0.76 Functional ≤ 10μM
    Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 8700 0.71 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) -3.56 6.42 -34.1 0 3 1 26 146.21 4

    Analogs

    3978012
    3978012
    3978013
    3978013
    3978014
    3978014
    3978043
    3978043
    3978044
    3978044

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
    GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.38 Binding ≤ 10μM
    MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
    PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
    GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.42 Functional ≤ 10μM
    Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 5 0.42 Functional ≤ 10μM
    Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 20 0.38 Functional ≤ 10μM
    Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 3), Other Other 48 0.37 Functional ≤ 10μM
    Z80301-2-O N9 (cluster #2 Of 2), Other Other 74 0.36 Functional ≤ 10μM
    Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 860 0.30 Functional ≤ 10μM
    Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 7 0.41 Functional ≤ 10μM
    Z80954-3-O HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other Other 2 0.43 Functional ≤ 10μM
    Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 17 0.39 Functional ≤ 10μM
    Z81338-2-O T-cells (cluster #2 Of 3), Other Other 5 0.42 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.30 Binding ≤ 1μM
    GCR_RAT P06536 Glucocorticoid Receptor, Rat 22 0.38 Binding ≤ 1μM
    GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.51 0.46 Binding ≤ 1μM
    MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.30 Binding ≤ 1μM
    PRGR_HUMAN P06401 Progesterone Receptor, Human 1000 0.30 Binding ≤ 1μM
    ANDR_HUMAN P10275 Androgen Receptor, Human 1000 0.30 Binding ≤ 10μM
    GCR_RAT P06536 Glucocorticoid Receptor, Rat 22 0.38 Binding ≤ 10μM
    GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.51 0.46 Binding ≤ 10μM
    MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1000 0.30 Binding ≤ 10μM
    PRGR_HUMAN P06401 Progesterone Receptor, Human 1000 0.30 Binding ≤ 10μM
    GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.2 0.48 Functional ≤ 10μM
    Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 17 0.39 Functional ≤ 10μM
    Z80954 Z80954 HFF (Foreskin Fibroblasts) 0.5 0.47 Functional ≤ 10μM
    Z80178 Z80178 J774.A1 (Macrophage Cells) 48 0.37 Functional ≤ 10μM
    Z50594 Z50594 Mus Musculus 0.1 0.50 Functional ≤ 10μM
    Z80301 Z80301 N9 74 0.36 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 20 0.38 Functional ≤ 10μM
    Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 10 0.40 Functional ≤ 10μM
    Z81338 Z81338 T-cells 5 0.42 Functional ≤ 10μM
    Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 50 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) 2.06 3.98 -16.38 3 5 0 95 392.467 2

    Analogs

    Draw Identity 99% 90% 80% 70%


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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) 3.25 7.17 -7.37 1 2 0 37 288.431 0

    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) 3.25 6.95 -7.78 1 2 0 37 288.431 0

    Analogs

    3881780
    3881780
    3881781
    3881781
    3881782
    3881782
    3881783
    3881783
    3881794
    3881794

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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) 3.25 7.29 -7.1 1 2 0 37 288.431 0

    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) 3.25 6.96 -7.22 1 2 0 37 288.431 0

    Analogs

    22059332
    22059332
    1661187
    1661187

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
    AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 28 0.53 Binding ≤ 10μM
    Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 400 0.45 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 260 0.46 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3000 0.39 Functional ≤ 10μM
    Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 9000 0.35 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA1R_RAT P25099 Adenosine A1 Receptor, Rat 5.9 0.58 Binding ≤ 1μM
    AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 28 0.53 Binding ≤ 1μM
    AA1R_RAT P25099 Adenosine A1 Receptor, Rat 5.9 0.58 Binding ≤ 10μM
    AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 28 0.53 Binding ≤ 10μM
    Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 400 0.45 Functional ≤ 10μM
    Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 9000 0.35 Functional ≤ 10μM
    Z80186 Z80186 K562 (Erythroleukemia Cells) 150 0.48 Functional ≤ 10μM
    Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3000 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) -0.37 -5.85 -13.27 5 9 0 140 285.235 2

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 876 0.61 Binding ≤ 10μM
    P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 210 0.67 Binding ≤ 10μM
    AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 3100 0.55 Binding ≤ 10μM
    B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 259 0.66 Binding ≤ 10μM
    C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 645 0.62 Binding ≤ 10μM
    CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 56 0.73 Binding ≤ 10μM
    CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 430 0.64 Binding ≤ 10μM
    CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 5250 0.53 Binding ≤ 10μM
    CAH15-4-E Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic Eukaryotes 634 0.62 Binding ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 6800 0.52 Binding ≤ 10μM
    CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 8590 0.51 Binding ≤ 10μM
    CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 21 0.77 Binding ≤ 10μM
    CAH5B-9-E Carbonic Anhydrase VB (cluster #9 Of 9), Eukaryotic Eukaryotes 6033 0.52 Binding ≤ 10μM
    CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 89 0.71 Binding ≤ 10μM
    CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 117 0.69 Binding ≤ 10μM
    CAH9-9-E Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic Eukaryotes 5 0.83 Binding ≤ 10μM
    CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 106 0.70 Binding ≤ 10μM
    Q3I4V7-3-F Carbonic Anhydrase 2 (cluster #3 Of 4), Fungal Fungi 970 0.60 Binding ≤ 10μM
    Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 942 0.60 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 259 0.66 Binding ≤ 1μM
    CAN_YEAST P53615 Carbonic Anhydrase, Yeast 106 0.70 Binding ≤ 1μM
    CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 876 0.61 Binding ≤ 1μM
    Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 35 0.75 Binding ≤ 1μM
    C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 645 0.62 Binding ≤ 1μM
    CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 218 0.67 Binding ≤ 1μM
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 634 0.62 Binding ≤ 1μM
    Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 970 0.60 Binding ≤ 1μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 56 0.73 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10.3 0.80 Binding ≤ 1μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 5 0.83 Binding ≤ 1μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 20 0.77 Binding ≤ 1μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 20.6 0.77 Binding ≤ 1μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 89 0.71 Binding ≤ 1μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 117 0.69 Binding ≤ 1μM
    CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 430 0.64 Binding ≤ 1μM
    P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 210 0.67 Binding ≤ 1μM
    B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 259 0.66 Binding ≤ 10μM
    Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 35 0.75 Binding ≤ 10μM
    CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 876 0.61 Binding ≤ 10μM
    CAN_YEAST P53615 Carbonic Anhydrase, Yeast 106 0.70 Binding ≤ 10μM
    C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 645 0.62 Binding ≤ 10μM
    CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 218 0.67 Binding ≤ 10μM
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 634 0.62 Binding ≤ 10μM
    Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 970 0.60 Binding ≤ 10μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 56 0.73 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10.3 0.80 Binding ≤ 10μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 8590 0.51 Binding ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 5 0.83 Binding ≤ 10μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 20 0.77 Binding ≤ 10μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 20.6 0.77 Binding ≤ 10μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 89 0.71 Binding ≤ 10μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 117 0.69 Binding ≤ 10μM
    CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 430 0.64 Binding ≤ 10μM
    CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 5250 0.53 Binding ≤ 10μM
    AOFB_RAT P19643 Monoamine Oxidase B, Rat 2900 0.55 Binding ≤ 10μM
    AOFB_HUMAN P27338 Monoamine Oxidase B, Human 3100 0.55 Binding ≤ 10μM
    P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 210 0.67 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) 0.72 -0.51 -18.88 2 5 0 86 212.23 2

    Analogs

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.38 ADME/T ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 10000 0.37 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) 2.18 4.66 -7.46 2 4 0 58 252.273 2
    Mid Mid (pH 6-8) 2.36 2.13 -45.39 1 4 -1 65 251.265 2

    Analogs

    39291087
    39291087
    39291089
    39291089

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2A6-3-E Cytochrome P450 2A6 (cluster #3 Of 5), Eukaryotic Eukaryotes 800 0.53 ADME/T ≤ 10μM
    Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 750 0.54 Functional ≤ 10μM
    Z80164-6-O HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other Other 7800 0.45 Functional ≤ 10μM
    Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 700 0.54 Functional ≤ 10μM
    Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 2480 0.49 Functional ≤ 10μM
    Z81072-10-O Jurkat (Acute Leukemic T-cells) (cluster #10 Of 10), Other Other 1200 0.52 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 3160 0.48 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 2480 0.49 Functional ≤ 10μM
    Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 10000 0.44 Functional ≤ 10μM
    Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1200 0.52 Functional ≤ 10μM
    Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 1500 0.51 Functional ≤ 10μM
    Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 1200 0.52 Functional ≤ 10μM
    Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 1100 0.52 Functional ≤ 10μM
    CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 1900 0.50 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) 2.28 6.1 -16.38 0 4 0 53 216.192 1

    Analogs

    32131087
    32131087
    32131089
    32131089
    3995781
    3995781
    4292831
    4292831

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.31 Binding ≤ 10μM
    5HT1D-2-E Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 8700 0.31 Binding ≤ 10μM
    5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.31 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 28 0.46 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 28 0.46 Binding ≤ 10μM
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 53 0.44 Binding ≤ 10μM
    5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 53 0.44 Binding ≤ 10μM
    5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
    5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.49 Binding ≤ 10μM
    5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
    AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 156 0.41 Binding ≤ 10μM
    ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
    ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 91 0.43 Binding ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 34 0.45 Binding ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 91 0.43 Binding ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 34 0.45 Binding ≤ 10μM
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 58 0.44 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 58 0.44 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 58 0.44 Binding ≤ 10μM
    DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 8000 0.31 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 960 0.37 Binding ≤ 10μM
    DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.37 Binding ≤ 10μM
    HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
    HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
    HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
    HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.44 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6490 0.32 Binding ≤ 10μM
    Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 390 0.39 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 697 0.37 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 3900 0.33 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 8500 0.31 Binding ≤ 10μM
    HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 631 0.38 Functional ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 191 0.41 Functional ≤ 10μM
    DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 290 0.40 Binding ≤ 10μM
    Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 51 0.44 Binding ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 9 0.49 Binding ≤ 10μM
    Z102275-1-O Hypothalamus (cluster #1 Of 1), Other Other 10 0.49 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.31 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 156 0.41 Binding ≤ 1μM
    Z104304 Z104304 Adrenergic Receptor Alpha-1 1.4 0.54 Binding ≤ 1μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 17 0.47 Binding ≤ 1μM
    ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 160 0.41 Binding ≤ 1μM
    ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 11 0.48 Binding ≤ 1μM
    ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 11 0.48 Binding ≤ 1μM
    ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 17 0.47 Binding ≤ 1μM
    ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 11 0.48 Binding ≤ 1μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 17 0.47 Binding ≤ 1μM
    ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 160 0.41 Binding ≤ 1μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 128 0.42 Binding ≤ 1μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 128 0.42 Binding ≤ 1μM
    ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 160 0.41 Binding ≤ 1μM
    ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 160 0.41 Binding ≤ 1μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 128 0.42 Binding ≤ 1μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 114.815362 0.42 Binding ≤ 1μM
    DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 132 0.42 Binding ≤ 1μM
    DRD1_PIG P50130 Dopamine D1 Receptor, Pig 420 0.39 Binding ≤ 1μM
    DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 180 0.41 Binding ≤ 1μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1000 0.37 Binding ≤ 1μM
    DRD2_MOUSE P61168 Dopamine D2 Receptor, Mouse 290 0.40 Binding ≤ 1μM
    DRD2_CHLAE P52702 Dopamine D2 Receptor, Chlae 254 0.40 Binding ≤ 1μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 113 0.42 Binding ≤ 1μM
    DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 140 0.42 Binding ≤ 1μM
    DRD3_RAT P19020 Dopamine D3 Receptor, Rat 230 0.40 Binding ≤ 1μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 180 0.41 Binding ≤ 1μM
    DRD4_RAT P30729 Dopamine D4 Receptor, Rat 247 0.40 Binding ≤ 1μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 10 0.49 Binding ≤ 1μM
    DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 180 0.41 Binding ≤ 1μM
    DRD5_RAT P25115 Dopamine D5 Receptor, Rat 247 0.40 Binding ≤ 1μM
    KCNH2_HUMAN Q12809 HERG, Human 190.546072 0.41 Binding ≤ 1μM
    HRH1_RAT P31390 Histamine H1 Receptor, Rat 14 0.48 Binding ≤ 1μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.1 0.55 Binding ≤ 1μM
    HRH2_RAT P25102 Histamine H2 Receptor, Rat 18 0.47 Binding ≤ 1μM
    HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 18 0.47 Binding ≤ 1μM
    HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 11.9 0.48 Binding ≤ 1μM
    HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 18 0.47 Binding ≤ 1μM
    Z104303 Z104303 Muscarinic Acetylcholine Receptor 12 0.48 Binding ≤ 1μM
    ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 2.1 0.53 Binding ≤ 1μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.98 0.55 Binding ≤ 1μM
    ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 46 0.45 Binding ≤ 1μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 34 0.45 Binding ≤ 1μM
    ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 91 0.43 Binding ≤ 1μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 34 0.45 Binding ≤ 1μM
    ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 91 0.43 Binding ≤ 1μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 34 0.45 Binding ≤ 1μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 34 0.45 Binding ≤ 1μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 697 0.37 Binding ≤ 1μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 111 0.42 Binding ≤ 1μM
    5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 140 0.42 Binding ≤ 1μM
    5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 210 0.41 Binding ≤ 1μM
    5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 210 0.41 Binding ≤ 1μM
    5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 210 0.41 Binding ≤ 1μM
    5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 3 0.52 Binding ≤ 1μM
    5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 28 0.46 Binding ≤ 1μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.8 0.53 Binding ≤ 1μM
    5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 12 0.48 Binding ≤ 1μM
    5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 12 0.48 Binding ≤ 1μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1.8 0.53 Binding ≤ 1μM
    5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 28 0.46 Binding ≤ 1μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.8 0.53 Binding ≤ 1μM
    5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 10 0.49 Binding ≤ 1μM
    5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 28 0.46 Binding ≤ 1μM
    5HT3A_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 32 0.46 Binding ≤ 1μM
    5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 53 0.44 Binding ≤ 1μM
    5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 53 0.44 Binding ≤ 1μM
    5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 1000 0.37 Binding ≤ 1μM
    5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 10 0.49 Binding ≤ 1μM
    5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 6.3 0.50 Binding ≤ 1μM
    5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 39.8107171 0.45 Binding ≤ 1μM
    Q63380_RAT Q63380 Transporter, Rat 390 0.39 Binding ≤ 1μM
    AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 156 0.41 Binding ≤ 10μM
    Z104304 Z104304 Adrenergic Receptor Alpha-1 1.4 0.54 Binding ≤ 10μM
    ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 160 0.41 Binding ≤ 10μM
    ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 11 0.48 Binding ≤ 10μM
    ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 17 0.47 Binding ≤ 10μM
    ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 11 0.48 Binding ≤ 10μM
    ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 17 0.47 Binding ≤ 10μM
    ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 11 0.48 Binding ≤ 10μM
    ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 17 0.47 Binding ≤ 10μM
    ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 160 0.41 Binding ≤ 10μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 128 0.42 Binding ≤ 10μM
    ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 160 0.41 Binding ≤ 10μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 128 0.42 Binding ≤ 10μM
    ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 160 0.41 Binding ≤ 10μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 128 0.42 Binding ≤ 10μM
    DRD1_RAT P18901 Dopamine D1 Receptor, Rat 114.815362 0.42 Binding ≤ 10μM
    DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 180 0.41 Binding ≤ 10μM
    DRD1_PIG P50130 Dopamine D1 Receptor, Pig 420 0.39 Binding ≤ 10μM
    DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 132 0.42 Binding ≤ 10μM
    DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1000 0.37 Binding ≤ 10μM
    DRD2_MOUSE P61168 Dopamine D2 Receptor, Mouse 290 0.40 Binding ≤ 10μM
    DRD2_CHLAE P52702 Dopamine D2 Receptor, Chlae 254 0.40 Binding ≤ 10μM
    DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 113 0.42 Binding ≤ 10μM
    DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 140 0.42 Binding ≤ 10μM
    DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 180 0.41 Binding ≤ 10μM
    DRD3_RAT P19020 Dopamine D3 Receptor, Rat 230 0.40 Binding ≤ 10μM
    DRD4_RAT P30729 Dopamine D4 Receptor, Rat 247 0.40 Binding ≤ 10μM
    DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 10 0.49 Binding ≤ 10μM
    DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 180 0.41 Binding ≤ 10μM
    DRD5_RAT P25115 Dopamine D5 Receptor, Rat 247 0.40 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 190.546072 0.41 Binding ≤ 10μM
    HRH1_RAT P31390 Histamine H1 Receptor, Rat 14 0.48 Binding ≤ 10μM
    HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.1 0.55 Binding ≤ 10μM
    HRH2_RAT P25102 Histamine H2 Receptor, Rat 18 0.47 Binding ≤ 10μM
    HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 18 0.47 Binding ≤ 10μM
    HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 11.9 0.48 Binding ≤ 10μM
    HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 18 0.47 Binding ≤ 10μM
    Z104303 Z104303 Muscarinic Acetylcholine Receptor 12 0.48 Binding ≤ 10μM
    ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 2.1 0.53 Binding ≤ 10μM
    ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.98 0.55 Binding ≤ 10μM
    ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 34 0.45 Binding ≤ 10μM
    ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 46 0.45 Binding ≤ 10μM
    ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 91 0.43 Binding ≤ 10μM
    ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 34 0.45 Binding ≤ 10μM
    ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 91 0.43 Binding ≤ 10μM
    ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 34 0.45 Binding ≤ 10μM
    ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 34 0.45 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 697 0.37 Binding ≤ 10μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 1010 0.36 Binding ≤ 10μM
    5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 140 0.42 Binding ≤ 10μM
    5HT1A_MOUSE Q64264 Serotonin 1a (5-HT1a) Receptor, Mouse 2000 0.35 Binding ≤ 10μM
    5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 210 0.41 Binding ≤ 10μM
    5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 210 0.41 Binding ≤ 10μM
    5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 210 0.41 Binding ≤ 10μM
    5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 28 0.46 Binding ≤ 10μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.8 0.53 Binding ≤ 10μM
    5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 12 0.48 Binding ≤ 10μM
    5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 3 0.52 Binding ≤ 10μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1.8 0.53 Binding ≤ 10μM
    5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 28 0.46 Binding ≤ 10μM
    5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 12 0.48 Binding ≤ 10μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.8 0.53 Binding ≤ 10μM
    5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 10 0.49 Binding ≤ 10μM
    5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 28 0.46 Binding ≤ 10μM
    5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 53 0.44 Binding ≤ 10μM
    5HT3A_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 32 0.46 Binding ≤ 10μM
    5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 53 0.44 Binding ≤ 10μM
    5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 1000 0.37 Binding ≤ 10μM
    5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 10 0.49 Binding ≤ 10μM
    5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 39.8107171 0.45 Binding ≤ 10μM
    5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 6.3 0.50 Binding ≤ 10μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 3900 0.33 Binding ≤ 10μM
    SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 8500 0.31 Binding ≤ 10μM
    Q63380_RAT Q63380 Transporter, Rat 390 0.39 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 191 0.41 Functional ≤ 10μM
    HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 631 0.38 Functional ≤ 10μM
    Z102275 Z102275 Hypothalamus 10 0.49 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 3981.07171 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) 4.14 7.55 -7.08 1 4 0 35 326.831 1
    Hi High (pH 8-9.5) 4.14 8.88 -23.43 2 4 1 36 327.839 1
    Mid Mid (pH 6-8) 4.14 11.23 -89.99 3 4 2 38 328.847 1

    Analogs

    4098919
    4098919
    4098920
    4098920
    4475321
    4475321
    11682059
    11682059
    16969582
    16969582

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
    O46399-1-E Beta Tubulin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
    Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
    Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
    Q9MZB0-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
    TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
    TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.27 Binding ≤ 10μM
    TBB-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1560 0.27 Binding ≤ 10μM
    TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Binding ≤ 10μM
    TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
    TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
    TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
    TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
    TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
    TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
    TBG1-1-E Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
    Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
    Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
    TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Functional ≤ 10μM
    TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Functional ≤ 10μM
    TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
    Z100695-1-O WRL68 (Embryonic Hepatoma Cells) (cluster #1 Of 1), Other Other 4800 0.25 Functional ≤ 10μM
    Z101973-1-O Paracentrotus Lividus (cluster #1 Of 1), Other Other 500 0.29 Functional ≤ 10μM
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 10000 0.23 Functional ≤ 10μM
    Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 12 0.37 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 50 0.34 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3 0.40 Functional ≤ 10μM
    Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 100 0.33 Functional ≤ 10μM
    Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3 0.40 Functional ≤ 10μM
    Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 500 0.29 Functional ≤ 10μM
    Z80110-1-O CV-1 (Kidney Cells) (cluster #1 Of 2), Other Other 29 0.35 Functional ≤ 10μM
    Z80121-1-O DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 23 0.36 Functional ≤ 10μM
    Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 52 0.34 Functional ≤ 10μM
    Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 2750 0.26 Functional ≤ 10μM
    Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 8100 0.24 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 50 0.34 Functional ≤ 10μM
    Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 30 0.35 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8500 0.24 Functional ≤ 10μM
    Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 14 0.37 Functional ≤ 10μM
    Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 460 0.30 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.34 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 13 0.37 Functional ≤ 10μM
    Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 18 0.36 Functional ≤ 10μM
    Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 29 0.35 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7630 0.24 Functional ≤ 10μM
    Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 9 0.38 Functional ≤ 10μM
    Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 13 0.37 Functional ≤ 10μM
    Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 7 0.38 Functional ≤ 10μM
    Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 60 0.34 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 7 0.38 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 17 0.36 Functional ≤ 10μM
    Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 500 0.29 Functional ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 8 0.38 Functional ≤ 10μM
    Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other Other 150 0.32 Functional ≤ 10μM
    Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 16 0.36 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 69 0.33 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 8 0.38 Functional ≤ 10μM
    Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 1000 0.28 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 1), Other Other 150 0.32 ADME/T ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 34 0.35 ADME/T ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 23 0.36 ADME/T ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 5 0.39 ADME/T ≤ 10μM
    Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 9 0.38 ADME/T ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other Other 31 0.35 ADME/T ≤ 10μM
    VE2-1-V Human Papillomavirus Regulatory Protein E2 (cluster #1 Of 1), Viral Viruses 1050 0.28 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    GCR_HUMAN P04150 Glucocorticoid Receptor, Human 14 0.37 Binding ≤ 1μM
    TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 460 0.30 Binding ≤ 1μM
    TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 460 0.30 Binding ≤ 1μM
    TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1000 0.28 Binding ≤ 1μM
    TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1000 0.28 Binding ≤ 1μM
    TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1000 0.28 Binding ≤ 1μM
    TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1000 0.28 Binding ≤ 1μM
    TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1000 0.28 Binding ≤ 1μM
    O46399_SHEEP O46399 Beta Tubulin, Sheep 3000 0.26 Binding ≤ 10μM
    GCR_HUMAN P04150 Glucocorticoid Receptor, Human 14 0.37 Binding ≤ 10μM
    VE2_HPV1A P03118 Regulatory Protein E2, Hpv1a 1050 0.28 Binding ≤ 10μM
    Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1700 0.27 Binding ≤ 10μM
    TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 1560 0.27 Binding ≤ 10μM
    TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 460 0.30 Binding ≤ 10μM
    Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1700 0.27 Binding ≤ 10μM
    TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 1700 0.27 Binding ≤ 10μM
    Q9MZB0_SHEEP Q9MZB0 Tubulin Alpha-1 Chain, Sheep 3000 0.26 Binding ≤ 10μM
    TBA1A_HUMAN Q71U36 Tubulin Alpha-3 Chain, Human 2180 0.26 Binding ≤ 10μM
    TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1700 0.27 Binding ≤ 10μM
    TBB_PIG P02554 Tubulin Beta Chain, Pig 1560 0.27 Binding ≤ 10μM
    TBB2B_RAT Q3KRE8 Tubulin Beta Chain, Rat 2180 0.26 Binding ≤ 10μM
    TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1000 0.28 Binding ≤ 10μM
    TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1000 0.28 Binding ≤ 10μM
    TBB3_RAT Q4QRB4 Tubulin Beta-3 Chain, Rat 2180 0.26 Binding ≤ 10μM
    TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1000 0.28 Binding ≤ 10μM
    TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1000 0.28 Binding ≤ 10μM
    TBB5_HUMAN P07437 Tubulin Beta-5 Chain, Human 2180 0.26 Binding ≤ 10μM
    TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1000 0.28 Binding ≤ 10μM
    TBG1_RAT P83888 Tubulin Gamma-1 Chain, Rat 2180 0.26 Binding ≤ 10μM
    Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 3 0.40 Functional ≤ 10μM
    Z80682 Z80682 A549 (Lung Carcinoma Cells) 12 0.37 Functional ≤ 10μM
    Z80697 Z80697 Bel-7402 (Hepatoma Cells) 9.1 0.38 Functional ≤ 10μM
    Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 500 0.29 Functional ≤ 10μM
    Z80874 Z80874 CEM (T-cell Leukemia) 7.2 0.38 Functional ≤ 10μM
    Z80110 Z80110 CV-1 (Kidney Cells) 29 0.35 Functional ≤ 10μM
    Z80121 Z80121 DMS-79 (Small Cell Lung Carcinoma Cells) 23 0.36 Functional ≤ 10μM
    Z80125 Z80125 DU-145 (Prostate Carcinoma) 2970 0.26 Functional ≤ 10μM
    Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 7.2 0.38 Functional ≤ 10μM
    Z80866 Z80866 GLC4 Cell Line 150 0.32 Functional ≤ 10μM
    Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 1000 0.28 Functional ≤ 10μM
    Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 17 0.36 Functional ≤ 10μM
    Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 100 0.33 Functional ≤ 10μM
    Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 24 0.36 Functional ≤ 10μM
    Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2750 0.26 Functional ≤ 10μM
    Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 8100 0.24 Functional ≤ 10μM
    Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 11 0.37 Functional ≤ 10μM
    Z50602 Z50602 Human Herpesvirus 1 50 0.34 Functional ≤ 10μM
    Z50607 Z50607 Human Immunodeficiency Virus 1 2.9 0.40 Functional ≤ 10μM
    Z81244 Z81244 J774 (Macrophage Cells) 16.4 0.36 Functional ≤ 10μM
    Z80819 Z80819 J774.2 11.3 0.37 Functional ≤ 10μM
    Z80186 Z80186 K562 (Erythroleukemia Cells) 30 0.35 Functional ≤ 10μM
    Z81115 Z81115 KB (Squamous Cell Carcinoma) 0.5 0.43 Functional ≤ 10μM
    Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 12 0.37 Functional ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 15 0.37 Functional ≤ 10μM
    Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 26 0.35 Functional ≤ 10μM
    Z80284 Z80284 MOLT-3 (T-lymphoblastic Leukemia Cells) 14 0.37 Functional ≤ 10μM
    Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 460 0.30 Functional ≤ 10μM
    Z80362 Z80362 P388 (Lymphoma Cells) 12 0.37 Functional ≤ 10μM
    Z101973 Z101973 Paracentrotus Lividus 20 0.36 Functional ≤ 10μM
    Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 10 0.37 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
    Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 12 0.37 Functional ≤ 10μM
    Z80414 Z80414 Raji (B-lymphoblastic Cells) 18 0.36 Functional ≤ 10μM
    Z80427 Z80427 RKO (Colon Carcinoma) 29 0.35 Functional ≤ 10μM
    Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1200 0.28 Functional ≤ 10μM
    TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 350 0.30 Functional ≤ 10μM
    Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1200 0.28 Functional ≤ 10μM
    TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1200 0.28 Functional ≤ 10μM
    TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 350 0.30 Functional ≤ 10μM
    Z50651 Z50651 Vesicular Stomatitis Virus 100 0.33 Functional ≤ 10μM
    Z100695 Z100695 WRL68 (Embryonic Hepatoma Cells) 4800 0.25 Functional ≤ 10μM
    Z80052 Z80052 C8166 (Leukemic T-cells) 150 0.32 ADME/T ≤ 10μM
    Z81115 Z81115 KB (Squamous Cell Carcinoma) 3 0.40 ADME/T ≤ 10μM
    Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 10 0.37 ADME/T ≤ 10μM
    Z81170 Z81170 LNCaP (Prostate Carcinoma) 31 0.35 ADME/T ≤ 10μM
    Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 12.5 0.37 ADME/T ≤ 10μM
    Z80583 Z80583 Vero (Kidney Cells) 16 0.36 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) 1.32 4.95 -16.81 1 8 0 93 414.41 4

    Parameters Provided:

    page.format = targets
    page.num = 1
    catalog.name = nihclinviapc
    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 'nihclinviapc' 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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    line: 245
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    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
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    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
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    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
  • Notice: Undefined index: field_name
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245