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

    Analogs

    2581651
    2581651
    34396225
    34396225

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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) 1.16 3.39 -8.79 1 2 0 29 135.166 1

    Analogs

    4217364
    4217364

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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 60 0.78 Binding ≤ 10μM
    CYNT-2-B Carbonic Anhydrase (cluster #2 Of 3), Bacterial Bacteria 9 0.87 Binding ≤ 10μM
    P96878-1-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #1 Of 2), Bacterial Bacteria 12 0.85 Binding ≤ 10μM
    Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 481 0.68 Binding ≤ 10μM
    B5SU02-5-E Alpha Carbonic Anhydrase (cluster #5 Of 6), Eukaryotic Eukaryotes 16 0.84 Binding ≤ 10μM
    C0IX24-4-E Carbonic Anhydrase (cluster #4 Of 5), Eukaryotic Eukaryotes 74 0.77 Binding ≤ 10μM
    CAH1-10-E Carbonic Anhydrase I (cluster #10 Of 12), Eukaryotic Eukaryotes 900 0.65 Binding ≤ 10μM
    CAH10-2-E Carbonic Anhydrase-related Protein 10 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
    CAH11-2-E Carbonic Anhydrase-related Protein 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
    CAH12-8-E Carbonic Anhydrase XII (cluster #8 Of 9), Eukaryotic Eukaryotes 6 0.89 Binding ≤ 10μM
    CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 490 0.68 Binding ≤ 10μM
    CAH14-7-E Carbonic Anhydrase XIV (cluster #7 Of 8), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
    CAH15-6-E Carbonic Anhydrase 15 (cluster #6 Of 6), Eukaryotic Eukaryotes 72 0.77 Binding ≤ 10μM
    CAH2-11-E Carbonic Anhydrase II (cluster #11 Of 15), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
    CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
    CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 72 0.77 Binding ≤ 10μM
    CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
    CAH5B-2-E Carbonic Anhydrase VB (cluster #2 Of 9), Eukaryotic Eukaryotes 54 0.78 Binding ≤ 10μM
    CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 7 0.88 Binding ≤ 10μM
    CAH7-7-E Carbonic Anhydrase VII (cluster #7 Of 8), Eukaryotic Eukaryotes 16 0.84 Binding ≤ 10μM
    CAH8-2-E Carbonic Anhydrase-related Protein 8 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.68 Binding ≤ 10μM
    CAH9-10-E Carbonic Anhydrase IX (cluster #10 Of 11), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
    Q2PCB5-1-E Carbonic Anhydrase (cluster #1 Of 2), Eukaryotic Eukaryotes 5720 0.56 Binding ≤ 10μM
    CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 3), Eukaryotic Eukaryotes 250 0.71 Functional ≤ 10μM
    CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.92 Functional ≤ 10μM
    CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.77 Functional ≤ 10μM
    CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.82 Functional ≤ 10μM
    CAN-3-F Carbonic Anhydrase (cluster #3 Of 3), Fungal Fungi 83 0.76 Binding ≤ 10μM
    Q3I4V7-2-F Carbonic Anhydrase 2 (cluster #2 Of 4), Fungal Fungi 10 0.86 Binding ≤ 10μM
    Q5AJ71-3-F Carbonic Anhydrase (cluster #3 Of 4), Fungal Fungi 40 0.80 Binding ≤ 10μM
    Q6FTL6-1-F Carbonic Anhydrase (cluster #1 Of 1), Fungal Fungi 11 0.86 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 16 0.84 Binding ≤ 1μM
    CAH_METTE P40881 Carbonic Anhydrase, Mette 60 0.78 Binding ≤ 1μM
    Q6FTL6_CANGA Q6FTL6 Carbonic Anhydrase, Canga 11 0.86 Binding ≤ 1μM
    Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 130 0.74 Binding ≤ 1μM
    CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 9 0.87 Binding ≤ 1μM
    C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 74 0.77 Binding ≤ 1μM
    CAN_YEAST P53615 Carbonic Anhydrase, Yeast 82.6 0.76 Binding ≤ 1μM
    CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 20 0.83 Binding ≤ 1μM
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 72 0.77 Binding ≤ 1μM
    Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 10 0.86 Binding ≤ 1μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.8 0.98 Binding ≤ 1μM
    CAH2_BOVIN P00921 Carbonic Anhydrase II, Bovin 16 0.84 Binding ≤ 1μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.8 0.98 Binding ≤ 1μM
    CAH2_RAT P27139 Carbonic Anhydrase II, Rat 12 0.85 Binding ≤ 1μM
    CAH3_RAT P14141 Carbonic Anhydrase III, Rat 12 0.85 Binding ≤ 1μM
    CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.8 0.98 Binding ≤ 1μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.8 0.98 Binding ≤ 1μM
    CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 12 0.85 Binding ≤ 1μM
    CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 120 0.75 Binding ≤ 1μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.8 0.98 Binding ≤ 1μM
    CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 12 0.85 Binding ≤ 1μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.8 0.98 Binding ≤ 1μM
    CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 58 0.78 Binding ≤ 1μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.8 0.98 Binding ≤ 1μM
    CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 58 0.78 Binding ≤ 1μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.8 0.98 Binding ≤ 1μM
    CAH6_BOVIN P18915 Carbonic Anhydrase VI, Bovin 16 0.84 Binding ≤ 1μM
    CAH7_MOUSE Q9ERQ8 Carbonic Anhydrase VII, Mouse 16 0.84 Binding ≤ 1μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.8 0.98 Binding ≤ 1μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.8 0.98 Binding ≤ 1μM
    CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.8 0.98 Binding ≤ 1μM
    CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 17 0.84 Binding ≤ 1μM
    CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.8 0.98 Binding ≤ 1μM
    CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.8 0.98 Binding ≤ 1μM
    CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.8 0.98 Binding ≤ 1μM
    CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.8 0.98 Binding ≤ 1μM
    P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 100 0.75 Binding ≤ 1μM
    Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 250 0.71 Binding ≤ 1μM
    B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 16 0.84 Binding ≤ 10μM
    Q2PCB5_DICLA Q2PCB5 Carbonic Anhydrase, Dicla 5720 0.56 Binding ≤ 10μM
    CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 9 0.87 Binding ≤ 10μM
    C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 74 0.77 Binding ≤ 10μM
    CAN_YEAST P53615 Carbonic Anhydrase, Yeast 82.6 0.76 Binding ≤ 10μM
    Q6FTL6_CANGA Q6FTL6 Carbonic Anhydrase, Canga 11 0.86 Binding ≤ 10μM
    CAH_METTE P40881 Carbonic Anhydrase, Mette 1430 0.63 Binding ≤ 10μM
    Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 130 0.74 Binding ≤ 10μM
    CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 20 0.83 Binding ≤ 10μM
    CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 72 0.77 Binding ≤ 10μM
    Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 10 0.86 Binding ≤ 10μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.8 0.98 Binding ≤ 10μM
    CAH2_RAT P27139 Carbonic Anhydrase II, Rat 12 0.85 Binding ≤ 10μM
    CAH2_BOVIN P00921 Carbonic Anhydrase II, Bovin 16 0.84 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.8 0.98 Binding ≤ 10μM
    CAH3_RAT P14141 Carbonic Anhydrase III, Rat 12 0.85 Binding ≤ 10μM
    CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.8 0.98 Binding ≤ 10μM
    CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.8 0.98 Binding ≤ 10μM
    CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 12 0.85 Binding ≤ 10μM
    CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 120 0.75 Binding ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.8 0.98 Binding ≤ 10μM
    CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 58 0.78 Binding ≤ 10μM
    CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 12 0.85 Binding ≤ 10μM
    CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.8 0.98 Binding ≤ 10μM
    CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 58 0.78 Binding ≤ 10μM
    CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.8 0.98 Binding ≤ 10μM
    CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.8 0.98 Binding ≤ 10μM
    CAH6_BOVIN P18915 Carbonic Anhydrase VI, Bovin 16 0.84 Binding ≤ 10μM
    CAH7_MOUSE Q9ERQ8 Carbonic Anhydrase VII, Mouse 16 0.84 Binding ≤ 10μM
    CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.8 0.98 Binding ≤ 10μM
    CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.8 0.98 Binding ≤ 10μM
    CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 1050 0.64 Binding ≤ 10μM
    CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.8 0.98 Binding ≤ 10μM
    CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.8 0.98 Binding ≤ 10μM
    CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.8 0.98 Binding ≤ 10μM
    CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.8 0.98 Binding ≤ 10μM
    CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.8 0.98 Binding ≤ 10μM
    P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 100 0.75 Binding ≤ 10μM
    Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 250 0.71 Binding ≤ 10μM
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 250 0.71 Functional ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 0.85 Functional ≤ 10μM
    CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 70 0.77 Functional ≤ 10μM
    CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 25 0.82 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -1.15 -4.36 -19.16 3 7 0 115 222.251 2
    Mid Mid (pH 6-8) -1.15 -3.88 -51.46 2 7 -1 113 221.243 2

    Analogs

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.44 1.78 -47.64 1 4 -1 69 162.19 3

    Analogs

    5765111
    5765111
    11676998
    11676998
    11677004
    11677004
    12496045
    12496045
    22047718
    22047718

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.57 11.02 -56.86 0 3 -1 49 325.428 6
    Lo Low (pH 4.5-6) 5.57 10.44 -8.6 1 3 0 47 326.436 6

    Analogs

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.34 13.46 -81.52 1 4 0 57 348.446 6
    Hi High (pH 8-9.5) 3.34 11 -54.83 0 4 -1 56 347.438 6
    Lo Low (pH 4.5-6) 3.34 13.76 -90.84 2 4 1 59 349.454 6

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z101794-1-O Felid Herpesvirus 1 (cluster #1 Of 1), Other Other 1000 0.53 Functional ≤ 10μM
    Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 9600 0.44 Functional ≤ 10μM
    Z50517-1-O Human Herpesvirus 5 Strain AD169 (cluster #1 Of 2), Other Other 7600 0.45 Functional ≤ 10μM
    Z50518-3-O Human Herpesvirus 4 (cluster #3 Of 5), Other Other 6900 0.45 Functional ≤ 10μM
    Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 900 0.53 Functional ≤ 10μM
    Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 4900 0.46 Functional ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 7500 0.45 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 90 0.62 Functional ≤ 10μM
    Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 384 0.56 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 990 0.53 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 20 0.67 Functional ≤ 10μM
    Z80040-1-O BHK-21 (Kidney Cells) (cluster #1 Of 1), Other Other 2000 0.50 Functional ≤ 10μM
    Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 5000 0.46 Functional ≤ 10μM
    Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 2900 0.48 Functional ≤ 10μM
    Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 7540 0.45 Functional ≤ 10μM
    Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 900 0.53 Functional ≤ 10μM
    Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 8100 0.45 Functional ≤ 10μM
    Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 8710 0.44 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z80040 Z80040 BHK-21 (Kidney Cells) 2000 0.50 Functional ≤ 10μM
    Z101794 Z101794 Felid Herpesvirus 1 1000 0.53 Functional ≤ 10μM
    Z80942 Z80942 HEL (Embryonic Lung Cells) 1100 0.52 Functional ≤ 10μM
    Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 110 0.61 Functional ≤ 10μM
    Z50606 Z50606 Hepatitis B Virus 20 0.67 Functional ≤ 10μM
    Z80954 Z80954 HFF (Foreskin Fibroblasts) 1100 0.52 Functional ≤ 10μM
    Z50587 Z50587 Homo Sapiens 1100 0.52 Functional ≤ 10μM
    Z50602 Z50602 Human Herpesvirus 1 100 0.61 Functional ≤ 10μM
    Z50515 Z50515 Human Herpesvirus 2 1000 0.53 Functional ≤ 10μM
    Z50527 Z50527 Human Herpesvirus 3 3640 0.48 Functional ≤ 10μM
    Z50518 Z50518 Human Herpesvirus 4 1100 0.52 Functional ≤ 10μM
    Z50530 Z50530 Human Herpesvirus 5 3690 0.48 Functional ≤ 10μM
    Z50517 Z50517 Human Herpesvirus 5 Strain AD169 1000 0.53 Functional ≤ 10μM
    Z80291 Z80291 MRC5 (Embryonic Lung Fibroblast Cells) 2500 0.49 Functional ≤ 10μM
    Z80414 Z80414 Raji (B-lymphoblastic Cells) 2900 0.48 Functional ≤ 10μM
    Z50600 Z50600 Vaccinia Virus 384 0.56 Functional ≤ 10μM
    Z80583 Z80583 Vero (Kidney Cells) 100 0.61 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) -1.61 -0.6 -19.69 4 8 0 119 225.208 4

    Analogs

    2169830
    2169830
    3201876
    3201876
    3201878
    3201878
    3978047
    3978047
    3978049
    3978049

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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) -0.85 -5.31 -13.62 5 9 0 140 267.245 2

    Analogs

    3830179
    3830179
    3978047
    3978047
    8580514
    8580514
    896706
    896706

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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) -0.85 -5.18 -14.24 5 9 0 140 267.245 2

    Analogs

    3201889
    3201889
    3201891
    3201891
    3977897
    3977897
    4806442
    4806442
    8613167
    8613167

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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) -1.52 -2.35 -147.83 4 12 -2 192 345.208 4
    Mid Mid (pH 6-8) -1.52 -3.5 -56.19 5 12 -1 189 346.216 4

    Analogs

    3977897
    3977897
    4806442
    4806442
    8613167
    8613167
    1532515
    1532515
    3201889
    3201889

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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) -1.52 -3.4 -143.95 4 12 -2 192 345.208 4
    Mid Mid (pH 6-8) -1.52 -4.56 -52.46 5 12 -1 189 346.216 4

    Analogs

    3201893
    3201893
    3830180
    3830180
    3860156
    3860156
    3977897
    3977897
    4806442
    4806442

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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) -1.52 -3.24 -145.96 4 12 -2 192 345.208 4
    Mid Mid (pH 6-8) -1.52 -4.39 -53.95 5 12 -1 189 346.216 4

    Analogs

    1730540
    1730540
    2003680
    2003680

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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) 4.15 12.85 -36.39 1 3 1 31 312.433 9

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z100715-2-O Nippostrongylus Brasiliensis (cluster #2 Of 2), Other Other 340 0.50 Functional ≤ 10μM
    Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 1592 0.45 Functional ≤ 10μM
    Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 37 0.58 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50468 Z50468 Giardia Intestinalis 37 0.58 Functional ≤ 10μM
    Z100715 Z100715 Nippostrongylus Brasiliensis 340 0.50 Functional ≤ 10μM
    Z50467 Z50467 Trichomonas Vaginalis 1590.5 0.45 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) 2.92 5.45 -8.46 2 5 0 70 265.338 4
    Ref Reference (pH 7) 2.92 5.45 -9.77 2 5 0 70 265.338 4

    Analogs

    44125733
    44125733

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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) 2.67 7.19 -44.05 0 3 -1 49 225.651 5

    Analogs

    5820938
    5820938

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PE2R1-2-E Prostanoid EP1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
    PE2R2-2-E Prostanoid EP2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 41 0.41 Binding ≤ 10μM
    PE2R3-2-E Prostanoid EP3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.46 Binding ≤ 10μM
    PE2R4-2-E Prostanoid EP4 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
    PI2R-2-E Prostanoid IP Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.38 Binding ≤ 10μM
    PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.47 Functional ≤ 10μM
    Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 70 0.40 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PE2R1_MOUSE P35375 Prostanoid EP1 Receptor, Mouse 22 0.43 Binding ≤ 1μM
    PE2R2_MOUSE Q62053 Prostanoid EP2 Receptor, Mouse 22 0.43 Binding ≤ 1μM
    PE2R3_MOUSE P30557 Prostanoid EP3 Receptor, Mouse 5 0.46 Binding ≤ 1μM
    PE2R4_MOUSE P32240 Prostanoid EP4 Receptor, Mouse 3.1 0.48 Binding ≤ 1μM
    PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 150 0.38 Binding ≤ 1μM
    PE2R1_MOUSE P35375 Prostanoid EP1 Receptor, Mouse 22 0.43 Binding ≤ 10μM
    PE2R2_MOUSE Q62053 Prostanoid EP2 Receptor, Mouse 22 0.43 Binding ≤ 10μM
    PE2R3_MOUSE P30557 Prostanoid EP3 Receptor, Mouse 5 0.46 Binding ≤ 10μM
    PE2R4_MOUSE P32240 Prostanoid EP4 Receptor, Mouse 3.1 0.48 Binding ≤ 10μM
    PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 1400 0.33 Binding ≤ 10μM
    Z50587 Z50587 Homo Sapiens 70 0.40 Functional ≤ 10μM
    PE2R4_MOUSE P32240 Prostanoid EP4 Receptor, Mouse 2.5 0.48 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) 3.36 7.89 -49.67 2 5 -1 98 353.479 13
    Lo Low (pH 4.5-6) 3.36 5.91 -10.15 3 5 0 95 354.487 13

    Analogs

    1900
    1900
    1446096
    1446096
    1584938
    1584938
    1708611
    1708611
    1708612
    1708612

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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) 2.18 11.48 -8.91 0 6 0 48 210.285 3
    Mid Mid (pH 6-8) 2.18 11.58 -23.57 1 6 1 50 211.293 3

    Analogs

    4076224
    4076224
    4125087
    4125087
    4125088
    4125088
    4141357
    4141357
    4217454
    4217454

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1-6-E Sigma Opioid Receptor (cluster #6 Of 6), Eukaryotic Eukaryotes 20 0.98 Binding ≤ 10μM
    Z101821-2-O H2N2 Subtype (cluster #2 Of 3), Other Other 1100 0.76 Functional ≤ 10μM
    Z101822-2-O H3N2 Subtype (cluster #2 Of 2), Other Other 630 0.79 Functional ≤ 10μM
    Z50652-2-O Influenza A Virus (cluster #2 Of 4), Other Other 9200 0.64 Functional ≤ 10μM
    Z80249-2-O MDCK (Kidney Cells) (cluster #2 Of 2), Other Other 1100 0.76 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 20.25 0.98 Binding ≤ 1μM
    SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 20.25 0.98 Binding ≤ 10μM
    Z101821 Z101821 H2N2 Subtype 1100 0.76 Functional ≤ 10μM
    Z101822 Z101822 H3N2 Subtype 2700 0.71 Functional ≤ 10μM
    Z50652 Z50652 Influenza A Virus 900 0.77 Functional ≤ 10μM
    Z80249 Z80249 MDCK (Kidney Cells) 1100 0.76 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.65 3.78 -41.15 3 1 1 28 152.261 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) -0.09 2.56 -70.92 3 3 0 68 131.175 5
    Lo Low (pH 4.5-6) -0.09 0.58 -45.33 4 3 1 65 132.183 5

    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

    4042226
    4042226
    4534050
    4534050
    19850111
    19850111
    25073484
    25073484
    1562698
    1562698

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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) -1.35 -9.08 -81.13 5 8 0 137 365.411 4

    Analogs

    4042226
    4042226
    4534050
    4534050
    19850111
    19850111
    25073484
    25073484

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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) -1.35 -9.89 -83.59 5 8 0 137 365.411 4

    Analogs

    3649954
    3649954
    4062610
    4062610
    4523361
    4523361
    11592621
    11592621
    13704471
    13704471

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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) -0.87 -7.93 -79.79 4 7 0 117 349.412 4

    Analogs

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 210 0.33 Binding ≤ 10μM
    S22A1-1-E Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
    TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 9940 0.25 Binding ≤ 10μM
    TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 720 0.31 Binding ≤ 10μM
    TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Functional ≤ 10μM
    TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Functional ≤ 10μM
    TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.38 Functional ≤ 10μM
    ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 6400 0.26 ADME/T ≤ 10μM
    CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 7500 0.26 ADME/T ≤ 10μM
    Z103205-3-O A431 (cluster #3 Of 4), Other Other 5890 0.26 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 600 0.31 Functional ≤ 10μM
    Z50460-4-O Leishmania Major (cluster #4 Of 4), Other Other 1500 0.29 Functional ≤ 10μM
    Z80064-8-O CCRF-CEM (T-cell Leukemia) (cluster #8 Of 9), Other Other 139 0.34 Functional ≤ 10μM
    Z80084-1-O CEM-VLB (Vinblastine-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other Other 520 0.31 Functional ≤ 10μM
    Z80085-1-O CEM-VM1 (Etoposide-resistant T-cell Leukemia Cells) (cluster #1 Of 2), Other Other 1910 0.29 Functional ≤ 10μM
    Z80089-1-O CHO-AA8 (cluster #1 Of 2), Other Other 1 0.45 Functional ≤ 10μM
    Z80115-1-O DC3F (cluster #1 Of 1), Other Other 4 0.42 Functional ≤ 10μM
    Z80117-2-O DC3F/AD-II (cluster #2 Of 2), Other Other 47 0.37 Functional ≤ 10μM
    Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 120 0.35 Functional ≤ 10μM
    Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 6 0.41 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 559 0.31 Functional ≤ 10μM
    Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 23 0.38 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 50 0.37 Functional ≤ 10μM
    Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 75 0.36 Functional ≤ 10μM
    Z80227-2-O MCF7-ADR (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 1165 0.30 Functional ≤ 10μM
    Z80244-7-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #7 Of 7), Other Other 490 0.32 Functional ≤ 10μM
    Z80322-1-O NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other Other 150 0.34 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 890 0.30 Functional ≤ 10μM
    Z80475-3-O SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other Other 60 0.36 Functional ≤ 10μM
    Z80601-1-O XRS6 (cluster #1 Of 1), Other Other 240 0.33 Functional ≤ 10μM
    Z80608-4-O ZR-75-1 (Breast Carcinoma Cells) (cluster #4 Of 4), Other Other 180 0.34 Functional ≤ 10μM
    Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 4310 0.27 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3520 0.27 Functional ≤ 10μM
    Z80712-7-O T47D (Breast Carcinoma Cells) (cluster #7 Of 7), Other Other 220 0.33 Functional ≤ 10μM
    Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 1485 0.29 Functional ≤ 10μM
    Z80846-2-O F460pv8/eto Cell Line (cluster #2 Of 2), Other Other 40 0.37 Functional ≤ 10μM
    Z80889-2-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 210 0.33 Functional ≤ 10μM
    Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 700 0.31 Functional ≤ 10μM
    Z81024-8-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other Other 60 0.36 Functional ≤ 10μM
    Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 100 0.35 Functional ≤ 10μM
    Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 80 0.35 Functional ≤ 10μM
    Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 12 0.40 Functional ≤ 10μM
    Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 12 0.40 Functional ≤ 10μM
    Z81167-1-O LLTC Cell Line (cluster #1 Of 1), Other Other 12 0.40 Functional ≤ 10μM
    Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 901 0.30 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 9500 0.25 Functional ≤ 10μM
    Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 140 0.34 Functional ≤ 10μM
    Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 1010 0.30 Functional ≤ 10μM
    Z81284-2-O NCI-H647 (cluster #2 Of 2), Other Other 70 0.36 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 1000 0.30 Binding ≤ 1μM
    TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 1000 0.30 Binding ≤ 1μM
    KCNH2_HUMAN Q12809 HERG, Human 208.929613 0.33 Binding ≤ 1μM
    TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 1000 0.30 Binding ≤ 10μM
    TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 1000 0.30 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 208.929613 0.33 Binding ≤ 10μM
    S22A1_HUMAN O15245 Solute Carrier Family 22 Member 1, Human 5000 0.27 Binding ≤ 10μM
    Z80612 Z80612 2008 (Ovarian Carcinoma Cells) 4310 0.27 Functional ≤ 10μM
    Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 100 0.35 Functional ≤ 10μM
    Z103205 Z103205 A431 170 0.34 Functional ≤ 10μM
    Z80682 Z80682 A549 (Lung Carcinoma Cells) 30 0.38 Functional ≤ 10μM
    Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 130 0.34 Functional ≤ 10μM
    Z80084 Z80084 CEM-VLB (Vinblastine-resistant T-cell Leukemia Cells) 520 0.31 Functional ≤ 10μM
    Z80085 Z80085 CEM-VM1 (Etoposide-resistant T-cell Leukemia Cells) 1910 0.29 Functional ≤ 10μM
    Z80089 Z80089 CHO-AA8 0.6 0.46 Functional ≤ 10μM
    Z80115 Z80115 DC3F 4 0.42 Functional ≤ 10μM
    Z80117 Z80117 DC3F/AD-II 47 0.37 Functional ≤ 10μM
    TOP1_MOUSE Q04750 DNA Topoisomerase I, Mouse 12 0.40 Functional ≤ 10μM
    TOP1_HUMAN P11387 DNA Topoisomerase I, Human 37 0.37 Functional ≤ 10μM
    TOP2A_MOUSE Q01320 DNA Topoisomerase II Alpha, Mouse 12 0.40 Functional ≤ 10μM
    TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 37 0.37 Functional ≤ 10μM
    TOP2B_MOUSE Q64511 DNA Topoisomerase II Beta, Mouse 12 0.40 Functional ≤ 10μM
    TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 37 0.37 Functional ≤ 10μM
    Z80846 Z80846 F460pv8/eto Cell Line 40 0.37 Functional ≤ 10μM
    Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 6300 0.26 Functional ≤ 10μM
    Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 120 0.35 Functional ≤ 10μM
    Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 12 0.40 Functional ≤ 10μM
    Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1150 0.30 Functional ≤ 10μM
    Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 559 0.31 Functional ≤ 10μM
    Z81244 Z81244 J774 (Macrophage Cells) 900.6 0.30 Functional ≤ 10μM
    Z80819 Z80819 J774.2 1353.9 0.29 Functional ≤ 10μM
    Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 1000 0.30 Functional ≤ 10μM
    Z80186 Z80186 K562 (Erythroleukemia Cells) 23 0.38 Functional ≤ 10μM
    Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 33 0.37 Functional ≤ 10μM
    Z50460 Z50460 Leishmania Major 1500 0.29 Functional ≤ 10μM
    Z81160 Z81160 Lewis Lung Carcinoma Cell Line 12 0.40 Functional ≤ 10μM
    Z81164 Z81164 LL Cell Line 12 0.40 Functional ≤ 10μM
    Z81167 Z81167 LLTC Cell Line 12 0.40 Functional ≤ 10μM
    Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5130 0.26 Functional ≤ 10μM
    Z80227 Z80227 MCF7-ADR (Breast Carcinoma Cells) 1165 0.30 Functional ≤ 10μM
    Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 140 0.34 Functional ≤ 10μM
    Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 490 0.32 Functional ≤ 10μM
    Z81280 Z81280 NCI-H226 (Non-small Cell Lung Carcinoma Cells) 1010 0.30 Functional ≤ 10μM
    Z80889 Z80889 NCI-H322M (Non-small Cell Lung Carcinoma Cells) 210 0.33 Functional ≤ 10μM
    Z80322 Z80322 NCI-H358 (Lung Carcinama Cells) 150 0.34 Functional ≤ 10μM
    Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 200 0.33 Functional ≤ 10μM
    Z81284 Z81284 NCI-H647 70 0.36 Functional ≤ 10μM
    Z80362 Z80362 P388 (Lymphoma Cells) 12 0.40 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 1000 0.30 Functional ≤ 10μM
    Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 60 0.36 Functional ≤ 10μM
    Z80712 Z80712 T47D (Breast Carcinoma Cells) 220 0.33 Functional ≤ 10μM
    Z80601 Z80601 XRS6 240 0.33 Functional ≤ 10μM
    Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 180 0.34 Functional ≤ 10μM
    ADO_RAT Q9Z0U5 Aldehyde Oxidase, Rat 3000 0.28 ADME/T ≤ 10μM
    ADO_HUMAN Q06278 Aldehyde Oxidase, Human 3200 0.27 ADME/T ≤ 10μM
    ADO_RABIT P80456 Aldehyde Oxidase, Rabit 60 0.36 ADME/T ≤ 10μM
    CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 7500 0.26 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.91 6.33 -44.52 2 6 0 84 393.468 5
    Hi High (pH 8-9.5) 4.91 5.83 -16.62 2 6 0 80 393.468 5
    Hi High (pH 8-9.5) 4.91 5.94 -47.33 1 6 -1 82 392.46 5

    Analogs

    1532749
    1532749

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NOS2-7-E Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic Eukaryotes 7000 0.60 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 7000 0.60 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -3.63 0.33 -74.97 8 6 1 131 175.212 6
    Hi High (pH 8-9.5) 3.64 10.11 -7.64 0 2 0 20 328.209 1

    Analogs

    1532525
    1532525

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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) -3.63 0.35 -74.53 8 6 1 131 175.212 6

    Analogs

    1846151
    1846151

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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) 2.43 1.85 -51.09 5 5 1 93 372.561 8

    Analogs

    1542905
    1542905

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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) 2.43 -7.63 -51.16 5 5 1 92 372.561 8

    Analogs

    113415
    113415

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.64 Binding ≤ 10μM
    ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 600 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1.77 0.64 Binding ≤ 1μM
    ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 170 0.50 Binding ≤ 1μM
    AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1.77 0.64 Binding ≤ 10μM
    ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 1640 0.43 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.72 0.6 -46.26 5 5 1 89 267.349 8
    Hi High (pH 8-9.5) 0.72 -0.67 -12.7 4 5 0 85 266.341 8

    Analogs

    58
    58

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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) 0.47 -0.24 -19.78 1 5 0 63 305.374 5

    Analogs

    4097284
    4097284
    4534031
    4534031
    11616761
    11616761
    1530562
    1530562

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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) 0.99 4.51 -66.06 3 11 -1 151 460.492 5

    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) 0.74 -0.67 -5.46 2 5 0 75 184.195 2
    Mid Mid (pH 6-8) 0.04 -3.18 -35.95 1 5 -1 82 183.187 2

    Analogs

    1999358
    1999358
    4215639
    4215639
    1718373
    1718373
    1734026
    1734026

    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) 2.95 10.36 -35.14 2 4 1 51 328.432 9

    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) 2.52 1.64 -57.87 2 7 0 103 424.497 10

    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) 4.88 2.25 -36.49 1 2 1 13 290.471 7

    Analogs

    70
    70

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    Activity (Go SEA)

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.53 -0.61 -46.47 0 4 -1 66 300.721 3

    Analogs

    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

    Analogs

    12959181
    12959181
    16969857
    16969857

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1 0.55 Binding ≤ 10μM
    ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 312 0.40 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 5150 0.32 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 403 0.39 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 130 0.42 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.32 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 403 0.39 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 312 0.40 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 118 0.42 Binding ≤ 1μM
    ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 0.59 0.56 Binding ≤ 1μM
    ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 2.6 0.52 Binding ≤ 1μM
    Z50597 Z50597 Rattus Norvegicus 130 0.42 Binding ≤ 1μM
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 312 0.40 Binding ≤ 10μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 118 0.42 Binding ≤ 10μM
    ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 0.59 0.56 Binding ≤ 10μM
    ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 2.6 0.52 Binding ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 130 0.42 Binding ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 5150 0.32 Binding ≤ 10μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 403 0.39 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 1995.26231 0.35 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 403 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) 4.27 12.85 -32.6 1 2 1 14 308.445 4

    Analogs

    6578890
    6578890

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    Activity (Go SEA)

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.27 1.82 -4.35 1 1 0 20 108.14 1

    Analogs

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6260 0.27 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 840 0.32 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 550 0.32 Functional ≤ 10μM
    LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 4800 0.28 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2500 0.29 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KCNH2_HUMAN Q12809 HERG, Human 184 0.35 Binding ≤ 1μM
    SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 840 0.32 Binding ≤ 1μM
    SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 840 0.32 Binding ≤ 1μM
    SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 840 0.32 Binding ≤ 1μM
    SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 840 0.32 Binding ≤ 1μM
    LEF_BACAN P15917 Anthrax Lethal Factor, Bacan 4800 0.28 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 184 0.35 Binding ≤ 10μM
    SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 840 0.32 Binding ≤ 10μM
    SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 840 0.32 Binding ≤ 10μM
    SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 840 0.32 Binding ≤ 10μM
    SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 840 0.32 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 550 0.32 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 2500 0.29 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.97 14.18 -37.2 1 3 1 17 367.557 10

    Analogs

    895466
    895466

    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) -4.33 5.26 -31.5 0 3 0 40 117.148 2

    Analogs

    1530568
    1530568
    5760467
    5760467
    5760472
    5760472
    5760527
    5760527
    5760532
    5760532

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 37 0.47 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 657 0.39 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 37.1 0.47 Binding ≤ 1μM
    ADRB2_BOVIN Q28044 Beta-2 Adrenergic Receptor, Bovin 657 0.39 Binding ≤ 1μM
    ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 37.1 0.47 Binding ≤ 10μM
    ADRB2_BOVIN Q28044 Beta-2 Adrenergic Receptor, Bovin 657 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.84 6.19 -41.47 3 4 1 55 308.442 11
    Hi High (pH 8-9.5) 2.84 5.01 -5.89 2 4 0 51 307.434 11

    Analogs

    5760467
    5760467
    5760472
    5760472
    5760527
    5760527
    5760532
    5760532
    1530567
    1530567

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 37 0.47 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 657 0.39 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 37.1 0.47 Binding ≤ 1μM
    ADRB2_BOVIN Q28044 Beta-2 Adrenergic Receptor, Bovin 657 0.39 Binding ≤ 1μM
    ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 37.1 0.47 Binding ≤ 10μM
    ADRB2_BOVIN Q28044 Beta-2 Adrenergic Receptor, Bovin 657 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.84 6.17 -41.62 3 4 1 55 308.442 11
    Hi High (pH 8-9.5) 2.84 4.89 -5.98 2 4 0 51 307.434 11

    Analogs

    3830314
    3830314

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

    Analogs

    1530570
    1530570

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3162 0.33 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50425 Z50425 Plasmodium Falciparum 3162.27766 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) 2.30 4.82 -43.49 3 5 1 65 326.457 12
    Hi High (pH 8-9.5) 2.30 3.64 -8.33 2 5 0 60 325.449 12

    Analogs

    1530569
    1530569

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3162 0.33 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50425 Z50425 Plasmodium Falciparum 3162.27766 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) 2.30 4.8 -43.51 3 5 1 65 326.457 12
    Hi High (pH 8-9.5) 2.30 3.53 -8.45 2 5 0 60 325.449 12

    Analogs

    1542901
    1542901

    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) 5.14 1.15 -32.83 3 5 1 67 381.496 9

    Analogs

    2032320
    2032320

    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) 5.14 11.58 -32.31 3 5 1 68 381.496 9
    Hi High (pH 8-9.5) 5.14 10.57 -9.55 2 5 0 63 380.488 9

    Analogs

    95
    95

    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) 4.31 1.67 -36.2 1 2 1 13 335.265 6

    Analogs

    Draw Identity 99% 90% 80% 70%

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.42 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 300 0.42 Binding ≤ 1μM
    PTAFR_HUMAN P25105 Platelet Activating Factor Receptor, Human 300 0.42 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.17 8.92 -10.07 0 4 0 43 393.697 1
    Mid Mid (pH 6-8) 3.17 9.86 -33.76 1 4 1 45 394.705 1

    Parameters Provided:

    page.format = targets
    page.num = 1
    catalog.name = fda
    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 'fda' 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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