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

    Analogs

    4212843
    4212843
    607790
    607790

    Draw Identity 99% 90% 80% 70%

    Popular Name: Colchicine Colchicine

    Find On: PubMed — Wikipedia — Google

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    And 53 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
    Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
    TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
    TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.27 Binding ≤ 10μM
    TBB-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1260 0.28 Binding ≤ 10μM
    TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Binding ≤ 10μM
    TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.29 Binding ≤ 10μM
    TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
    TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
    TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
    TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
    TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
    TBG1-1-E Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
    Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
    Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
    TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Functional ≤ 10μM
    TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.28 Functional ≤ 10μM
    TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Functional ≤ 10μM
    TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
    TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
    TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
    TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
    TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.26 Functional ≤ 10μM
    TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
    Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 22 0.37 Functional ≤ 10μM
    Z103203-1-O A375 (cluster #1 Of 3), Other Other 20 0.37 Functional ≤ 10μM
    Z103205-1-O A431 (cluster #1 Of 4), Other Other 53 0.35 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.24 Functional ≤ 10μM
    Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 1400 0.28 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 18 0.37 Functional ≤ 10μM
    Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 12 0.38 Functional ≤ 10μM
    Z80024-1-O A9 (Fibroblast Cells) (cluster #1 Of 3), Other Other 14 0.38 Functional ≤ 10μM
    Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 40 0.36 Functional ≤ 10μM
    Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 31 0.36 Functional ≤ 10μM
    Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 220 0.32 Functional ≤ 10μM
    Z80096-1-O CHO-TAX 5-6 (cluster #1 Of 2), Other Other 140 0.33 Functional ≤ 10μM
    Z80097-1-O CHO-VV 3-2 (cluster #1 Of 2), Other Other 620 0.30 Functional ≤ 10μM
    Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 190 0.32 Functional ≤ 10μM
    Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 10 0.39 Functional ≤ 10μM
    Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 53 0.35 Functional ≤ 10μM
    Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 1 0.43 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 22 0.37 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 7 0.39 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7 0.39 Functional ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 6 0.40 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1900 0.28 Functional ≤ 10μM
    Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.39 Functional ≤ 10μM
    Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 15 0.38 Functional ≤ 10μM
    Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 800 0.29 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 10 0.39 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 33 0.36 Functional ≤ 10μM
    Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 14 0.38 Functional ≤ 10μM
    Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 20 0.37 Functional ≤ 10μM
    Z80466-1-O SF268 (cluster #1 Of 4), Other Other 50 0.35 Functional ≤ 10μM
    Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 5 0.40 Functional ≤ 10μM
    Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 71 0.35 Functional ≤ 10μM
    Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 30 0.36 Functional ≤ 10μM
    Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 5 0.40 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 390 0.31 Functional ≤ 10μM
    Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 6 0.40 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 45 0.35 Functional ≤ 10μM
    Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 1113 0.29 Functional ≤ 10μM
    Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 9 0.39 Functional ≤ 10μM
    Z80720-1-O Burkitts Lymphoma Cells (cluster #1 Of 1), Other Other 50 0.35 Functional ≤ 10μM
    Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 52 0.35 Functional ≤ 10μM
    Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 3 0.41 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 8 0.39 Functional ≤ 10μM
    Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 40 0.36 Functional ≤ 10μM
    Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 50 0.35 Functional ≤ 10μM
    Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 70 0.35 Functional ≤ 10μM
    Z81054-2-O SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other Other 50 0.35 Functional ≤ 10μM
    Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 17 0.38 Functional ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 6 0.40 Functional ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 20 0.37 Functional ≤ 10μM
    Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 93 0.34 Functional ≤ 10μM
    Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 7 0.39 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 39 0.36 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.35 Functional ≤ 10μM
    Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 13 0.38 Functional ≤ 10μM
    Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 14 0.38 Functional ≤ 10μM
    Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 14 0.38 Functional ≤ 10μM
    Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 140 0.33 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 530 0.30 ADME/T ≤ 10μM
    Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 522 0.30 ADME/T ≤ 10μM
    Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 10 0.39 ADME/T ≤ 10μM
    Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 3 0.41 ADME/T ≤ 10μM
    Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 3), Other Other 210 0.32 ADME/T ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2 0.42 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) 1.10 7.99 -20.74 1 7 0 83 399.443 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-pyridylmethyleneamino)BLAHamine N-(2-pyridylmethyleneamino)BLAHa…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z101873-1-O Leishmania Peruviana (cluster #1 Of 1), Other Other 700 0.39 Functional ≤ 10μM
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 500 0.40 Functional ≤ 10μM
    Z50458-1-O Leishmania Braziliensis (cluster #1 Of 4), Other Other 600 0.40 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 3900 0.34 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 300 0.42 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) 2.72 -2.06 -15.43 1 5 0 63 309.398 3 ↓

    Analogs

    33908130
    33908130

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-bromobenzaldehyde 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazone 2-bromobenzaldehyde 5,6,7,8-tetr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 1300 0.36 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9300 0.31 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7700 0.31 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.65 -1.61 -11.73 1 4 0 50 387.306 3 ↓

    Analogs

    5054820
    5054820
    33924061
    33924061
    38194854
    38194854

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(4-isopropylphenyl)methyleneamino]BLAHamine N-[(4-isopropylphenyl)methylenea…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 3600 0.30 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 5200 0.30 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 2900 0.31 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.40 -0.23 -10.61 1 4 0 50 350.491 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ellipticine ellipticine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.40 Binding ≤ 10μM
    KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.49 Functional ≤ 10μM
    Z100501-1-O Lu1 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 80 0.52 Functional ≤ 10μM
    Z103204-1-O A427 (cluster #1 Of 4), Other Other 890 0.45 Functional ≤ 10μM
    Z103205-3-O A431 (cluster #3 Of 4), Other Other 470 0.47 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 501 0.46 Functional ≤ 10μM
    Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 73 0.53 Functional ≤ 10μM
    Z80008-2-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other Other 890 0.45 Functional ≤ 10μM
    Z80036-2-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #2 Of 3), Other Other 200 0.49 Functional ≤ 10μM
    Z80145-1-O H69 (cluster #1 Of 4), Other Other 1800 0.42 Functional ≤ 10μM
    Z80156-10-O HL-60 (Promyeloblast Leukemia Cells) (cluster #10 Of 12), Other Other 660 0.46 Functional ≤ 10μM
    Z80164-3-O HT-1080 (Fibrosarcoma Cells) (cluster #3 Of 6), Other Other 4300 0.40 Functional ≤ 10μM
    Z80186-10-O K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other Other 380 0.47 Functional ≤ 10μM
    Z80193-4-O L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 12), Other Other 500 0.46 Functional ≤ 10μM
    Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 430 0.47 Functional ≤ 10μM
    Z80322-1-O NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other Other 200 0.49 Functional ≤ 10μM
    Z80509-1-O SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 2000 0.42 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 800 0.45 Functional ≤ 10μM
    Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 470 0.47 Functional ≤ 10μM
    Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 2300 0.42 Functional ≤ 10μM
    Z80928-5-O HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other Other 410 0.47 Functional ≤ 10μM
    Z81024-8-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other Other 510 0.46 Functional ≤ 10μM
    Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other Other 812 0.45 Functional ≤ 10μM
    Z81115-3-O KB (Squamous Cell Carcinoma) (cluster #3 Of 6), Other Other 1780 0.42 Functional ≤ 10μM
    Z81170-5-O LNCaP (Prostate Carcinoma) (cluster #5 Of 5), Other Other 3250 0.40 Functional ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 310 0.48 Functional ≤ 10μM
    Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 2300 0.42 Functional ≤ 10μM
    Z81277-1-O NCI-N417 (cluster #1 Of 2), Other Other 870 0.45 Functional ≤ 10μM
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 4), Other Other 2600 0.41 ADME/T ≤ 10μM
    Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 1), Other Other 5010 0.39 ADME/T ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 4), Other Other 190 0.50 ADME/T ≤ 10μM
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 3820 0.40 ADME/T ≤ 10μM
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 5500 0.39 ADME/T ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 2070 0.42 ADME/T ≤ 10μM
    Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 1820 0.42 ADME/T ≤ 10μM
    Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 1), Other Other 3 0.63 ADME/T ≤ 10μM
    Z81057-4-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 5), Other Other 370 0.47 ADME/T ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 5300 0.39 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) 4.28 8.05 -7.84 1 2 0 29 246.313 0 ↓
    Lo Low (pH 4.5-6) 4.28 8.52 -35.14 2 2 1 30 247.321 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5,6,7,8-Tetrahydro-1H-benzo[4,5]thieno[2,3-d]pyrimidine-2,4-dithione 5,6,7,8-Tetrahydro-1H-benzo[4,5]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 70 0.67 ADME/T ≤ 10μM
    Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 4), Other Other 6500 0.48 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) 2.98 6.77 -34.61 1 2 -1 29 253.397 0 ↓
    Ref Reference (pH 7) 2.98 6.69 -34.11 1 2 -1 29 253.397 0 ↓
    Lo Low (pH 4.5-6) 2.25 7.1 -12.21 2 2 0 32 254.405 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(methylthio)-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]pyrimidine-4-thione 2-(methylthio)-5,6,7,8-tetrahydr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 640 0.54 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) 3.74 -3.47 -10.05 1 2 0 28 268.432 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-amino-1-[2-(2-fluorophenyl)ethyl]pyrrolo[2,3-b]quinoxaline-3-carbonitrile 2-amino-1-[2-(2-fluorophenyl)eth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 9100 0.28 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) 3.53 0.44 -18.48 2 5 0 80 331.354 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-chlorophenyl)-4-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline 1-(4-chlorophenyl)-4-(trifluorom…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 1200 0.35 ADME/T ≤ 10μM
    Z80612-1-O 2008 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 2500 0.33 ADME/T ≤ 10μM
    Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 4700 0.31 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.30 9.83 -12.02 0 4 0 43 348.715 2 ↓

    Analogs

    1381977
    1381977

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(2,6-dichlorophenyl)-4-(trifluoromethyl)[1,2,4]triazolo[4,3-a]quinoxaline 1-(2,6-dichlorophenyl)-4-(triflu…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 10000 0.28 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.88 9.93 -16.18 0 4 0 43 383.16 2 ↓

    Analogs

    3918087
    3918087
    3938704
    3938704
    3995925
    3995925
    3995927
    3995927
    3995929
    3995929

    Draw Identity 99% 90% 80% 70%

    Popular Name: Daunorubicin Daunorubicin

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.21 Binding ≤ 10μM
    Z50460-3-O Leishmania Major (cluster #3 Of 4), Other Other 380 0.24 Functional ≤ 10μM
    Z80014-1-O A204 (Rhabdomyosarcoma Cells) (cluster #1 Of 1), Other Other 3000 0.20 Functional ≤ 10μM
    Z80021-3-O A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other Other 3000 0.20 Functional ≤ 10μM
    Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 63 0.27 Functional ≤ 10μM
    Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 9 0.30 Functional ≤ 10μM
    Z80060-1-O CAPAN-1 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 390 0.24 Functional ≤ 10μM
    Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 390 0.24 Functional ≤ 10μM
    Z80134-1-O EVSA-T (cluster #1 Of 1), Other Other 2000 0.21 Functional ≤ 10μM
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 5 0.31 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 400 0.24 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 15 0.29 Functional ≤ 10μM
    Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 7 0.30 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 40 0.27 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 60 0.27 Functional ≤ 10μM
    Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.21 Functional ≤ 10μM
    Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 36 0.27 Functional ≤ 10μM
    Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 70 0.26 Functional ≤ 10μM
    Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 2000 0.21 Functional ≤ 10μM
    Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 1 0.33 Functional ≤ 10μM
    Z80335-2-O NHDF (cluster #2 Of 2), Other Other 404 0.24 Functional ≤ 10μM
    Z80342-1-O NSCLC (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 4 0.31 Functional ≤ 10μM
    Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 390 0.24 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3 0.31 Functional ≤ 10μM
    Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 40 0.27 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 440 0.23 Functional ≤ 10μM
    Z80466-1-O SF268 (cluster #1 Of 4), Other Other 600 0.23 Functional ≤ 10μM
    Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 1600 0.21 Functional ≤ 10μM
    Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 2000 0.21 Functional ≤ 10μM
    Z80571-1-O UCLA P-3 (cluster #1 Of 1), Other Other 730 0.23 Functional ≤ 10μM
    Z80585-1-O WALKER (cluster #1 Of 1), Other Other 47 0.27 Functional ≤ 10μM
    Z80606-1-O YOSHIDA (Sarcoma Cells) (cluster #1 Of 1), Other Other 7 0.30 Functional ≤ 10μM
    Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 100 0.26 Functional ≤ 10μM
    Z80957-1-O HMEC (Microvascular Endothelial Cells) (cluster #1 Of 2), Other Other 98 0.26 Functional ≤ 10μM
    Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 7000 0.19 Functional ≤ 10μM
    Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 700 0.23 Functional ≤ 10μM
    Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 380 0.24 Functional ≤ 10μM
    Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 83 0.26 Functional ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 640 0.23 Functional ≤ 10μM
    Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 16 0.29 Functional ≤ 10μM
    Z81159-1-O Lewis Cell Line (cluster #1 Of 1), Other Other 61 0.27 Functional ≤ 10μM
    Z81227-1-O M-19 Cell Line (cluster #1 Of 1), Other Other 2000 0.21 Functional ≤ 10μM
    Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 977 0.22 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 2960 0.20 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 250 0.24 Functional ≤ 10μM
    Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 8600 0.19 Functional ≤ 10μM
    Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 880 0.22 ADME/T ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 2500 0.21 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) 0.90 1.34 -54.26 7 11 1 187 528.534 4 ↓

    Analogs

    3917708
    3917708

    Draw Identity 99% 90% 80% 70%

    Popular Name: Doxorubicin Doxorubicin

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.27 Binding ≤ 10μM
    MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
    TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.22 Binding ≤ 10μM
    TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
    TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
    TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
    Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 2600 0.20 Binding ≤ 10μM
    Z103196-1-O 22RV1 (cluster #1 Of 2), Other Other 1300 0.21 Functional ≤ 10μM
    Z103203-1-O A375 (cluster #1 Of 3), Other Other 130 0.25 Functional ≤ 10μM
    Z103205-1-O A431 (cluster #1 Of 4), Other Other 370 0.23 Functional ≤ 10μM
    Z103219-1-O Ca9-22 (cluster #1 Of 1), Other Other 1300 0.21 Functional ≤ 10μM
    Z50347-3-O Saccharomyces Cerevisiae (cluster #3 Of 3), Other Other 10000 0.18 Functional ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 100 0.25 Functional ≤ 10μM
    Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 300 0.23 Functional ≤ 10μM
    Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
    Z80017-1-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.30 Functional ≤ 10μM
    Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 70 0.26 Functional ≤ 10μM
    Z80021-3-O A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other Other 53 0.26 Functional ≤ 10μM
    Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 700 0.22 Functional ≤ 10μM
    Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 310 0.23 Functional ≤ 10μM
    Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 8 0.29 Functional ≤ 10μM
    Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1000 0.22 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
    Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 6700 0.19 Functional ≤ 10μM
    Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
    Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 50 0.26 Functional ≤ 10μM
    Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 6000 0.19 Functional ≤ 10μM
    Z80092-1-O CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other Other 400 0.23 Functional ≤ 10μM
    Z80105-2-O COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 319 0.23 Functional ≤ 10μM
    Z80114-1-O Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other Other 300 0.23 Functional ≤ 10μM
    Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2540 0.20 Functional ≤ 10μM
    Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 6240 0.19 Functional ≤ 10μM
    Z80126-2-O DuPro (cluster #2 Of 2), Other Other 1800 0.21 Functional ≤ 10μM
    Z80138-1-O G-361 (Melanoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
    Z80145-3-O H69 (cluster #3 Of 4), Other Other 870 0.22 Functional ≤ 10μM
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 920 0.22 Functional ≤ 10μM
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 940 0.22 Functional ≤ 10μM
    Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 4700 0.19 Functional ≤ 10μM
    Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 9320 0.18 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 92 0.25 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 950 0.22 Functional ≤ 10μM
    Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 90 0.25 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 430 0.23 Functional ≤ 10μM
    Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 21 0.28 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 900 0.22 Functional ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 200 0.24 Functional ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 9700 0.18 Functional ≤ 10μM
    Z80214-2-O M14 (Melanoma Cells) (cluster #2 Of 3), Other Other 820 0.22 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 80 0.25 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 920 0.22 Functional ≤ 10μM
    Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
    Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 33 0.27 Functional ≤ 10μM
    Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 120 0.25 Functional ≤ 10μM
    Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.29 Functional ≤ 10μM
    Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
    Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 704 0.22 Functional ≤ 10μM
    Z80267-1-O MKN-1 (cluster #1 Of 1), Other Other 640 0.22 Functional ≤ 10μM
    Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 3130 0.20 Functional ≤ 10μM
    Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 50 0.26 Functional ≤ 10μM
    Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 100 0.25 Functional ≤ 10μM
    Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 50 0.26 Functional ≤ 10μM
    Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 620 0.22 Functional ≤ 10μM
    Z80330-1-O NCI-N87 (cluster #1 Of 1), Other Other 420 0.23 Functional ≤ 10μM
    Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 35 0.27 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 17 0.28 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 830 0.22 Functional ≤ 10μM
    Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
    Z80367-1-O P388/S (cluster #1 Of 1), Other Other 13 0.28 Functional ≤ 10μM
    Z80389-1-O PC-14 (cluster #1 Of 1), Other Other 290 0.23 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 680 0.22 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 912 0.22 Functional ≤ 10μM
    Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
    Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 560 0.22 Functional ≤ 10μM
    Z80441-1-O RXF 944 (cluster #1 Of 1), Other Other 60 0.26 Functional ≤ 10μM
    Z80466-1-O SF268 (cluster #1 Of 4), Other Other 600 0.22 Functional ≤ 10μM
    Z80468-1-O SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 35 0.27 Functional ≤ 10μM
    Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 500 0.23 Functional ≤ 10μM
    Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
    Z80477-1-O SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other Other 100 0.25 Functional ≤ 10μM
    Z80479-1-O SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other Other 1730 0.21 Functional ≤ 10μM
    Z80481-1-O SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other Other 3092 0.20 Functional ≤ 10μM
    Z80482-3-O SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other Other 97 0.25 Functional ≤ 10μM
    Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 600 0.22 Functional ≤ 10μM
    Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 30 0.27 Functional ≤ 10μM
    Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 120 0.25 Functional ≤ 10μM
    Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 1100 0.21 Functional ≤ 10μM
    Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 800 0.22 Functional ≤ 10μM
    Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 6540 0.19 Functional ≤ 10μM
    Z80503-1-O SNU1 (cluster #1 Of 2), Other Other 4000 0.19 Functional ≤ 10μM
    Z80509-1-O SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 690 0.22 Functional ≤ 10μM
    Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 60 0.26 Functional ≤ 10μM
    Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 640 0.22 Functional ≤ 10μM
    Z80559-1-O U251 (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
    Z80560-1-O U-251 (Glioma Cells) (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
    Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
    Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 60 0.26 Functional ≤ 10μM
    Z80574-2-O UMUC3 (cluster #2 Of 2), Other Other 9 0.29 Functional ≤ 10μM
    Z80581-1-O VA13 (cluster #1 Of 1), Other Other 400 0.23 Functional ≤ 10μM
    Z80581-1-O VA13 (cluster #1 Of 1), Other Other 699 0.22 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 5000 0.19 Functional ≤ 10μM
    Z80595-1-O WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other Other 200 0.24 Functional ≤ 10μM
    Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 44 0.26 Functional ≤ 10μM
    Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 9 0.29 Functional ≤ 10μM
    Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 3100 0.20 Functional ≤ 10μM
    Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2000 0.20 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 540 0.22 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 970 0.22 Functional ≤ 10μM
    Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 1000 0.22 Functional ≤ 10μM
    Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 72 0.26 Functional ≤ 10μM
    Z80726-1-O TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 76 0.26 Functional ≤ 10μM
    Z80730-1-O C2D Cell Line (cluster #1 Of 1), Other Other 47 0.26 Functional ≤ 10μM
    Z80731-1-O C2G Cell Line (cluster #1 Of 1), Other Other 29 0.27 Functional ≤ 10μM
    Z80732-1-O TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
    Z80735-1-O C38 (Colon Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
    Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 6 0.30 Functional ≤ 10μM
    Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 520 0.23 Functional ≤ 10μM
    Z80801-2-O CRL-7065 Cell Line (cluster #2 Of 2), Other Other 500 0.23 Functional ≤ 10μM
    Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 368 0.23 Functional ≤ 10μM
    Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 20 0.28 Functional ≤ 10μM
    Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 60 0.26 Functional ≤ 10μM
    Z80887-1-O H2981 Cell Line (cluster #1 Of 1), Other Other 700 0.22 Functional ≤ 10μM
    Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
    Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 27 0.27 Functional ≤ 10μM
    Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
    Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 6810 0.19 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 900 0.22 Functional ≤ 10μM
    Z80943-1-O HEL 299 (cluster #1 Of 1), Other Other 1700 0.21 Functional ≤ 10μM
    Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 59 0.26 Functional ≤ 10μM
    Z81005-1-O HTB-54 Cell Line (cluster #1 Of 1), Other Other 1100 0.21 Functional ≤ 10μM
    Z81006-1-O Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
    Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 620 0.22 Functional ≤ 10μM
    Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 954 0.22 Functional ≤ 10μM
    Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 1290 0.21 Functional ≤ 10μM
    Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 660 0.22 Functional ≤ 10μM
    Z81025-1-O Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
    Z81026-1-O Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other Other 70 0.26 Functional ≤ 10μM
    Z81028-1-O Human Melanoma Cell Line (cluster #1 Of 1), Other Other 280 0.24 Functional ≤ 10μM
    Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 10 0.29 Functional ≤ 10μM
    Z81043-1-O N592 (cluster #1 Of 2), Other Other 40 0.27 Functional ≤ 10μM
    Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 40 0.27 Functional ≤ 10μM
    Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 90 0.25 Functional ≤ 10μM
    Z81101-1-O KBM-3 Cell Line (cluster #1 Of 1), Other Other 26 0.27 Functional ≤ 10μM
    Z81102-1-O KBM-3/DOX Cell Line (cluster #1 Of 1), Other Other 490 0.23 Functional ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 600 0.22 Functional ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 7010 0.19 Functional ≤ 10μM
    Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 315 0.23 Functional ≤ 10μM
    Z81134-1-O L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 300 0.23 Functional ≤ 10μM
    Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
    Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 22 0.27 Functional ≤ 10μM
    Z81167-1-O LLTC Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 78 0.26 Functional ≤ 10μM
    Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 42 0.26 Functional ≤ 10μM
    Z81201-1-O HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 4 0.30 Functional ≤ 10μM
    Z81211-1-O LXFL529 Cell Line (cluster #1 Of 1), Other Other 40 0.27 Functional ≤ 10μM
    Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 79 0.25 Functional ≤ 10μM
    Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 960 0.22 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 710 0.22 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 730 0.22 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.26 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 840 0.22 Functional ≤ 10μM
    Z81257-1-O MEL-AC Cell Line (cluster #1 Of 1), Other Other 1200 0.21 Functional ≤ 10μM
    Z81261-1-O UACC-375 (cluster #1 Of 1), Other Other 112 0.25 Functional ≤ 10μM
    Z81277-2-O NCI-N417 (cluster #2 Of 2), Other Other 230 0.24 Functional ≤ 10μM
    Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 8 0.29 Functional ≤ 10μM
    Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 1 0.32 Functional ≤ 10μM
    Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 80 0.25 Functional ≤ 10μM
    Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 820 0.22 Functional ≤ 10μM
    Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 2320 0.20 Functional ≤ 10μM
    Z81341-1-O Tumor Cell Lines (cluster #1 Of 1), Other Other 74 0.26 Functional ≤ 10μM
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 500 0.23 ADME/T ≤ 10μM
    Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 100 0.25 ADME/T ≤ 10μM
    Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 3700 0.19 ADME/T ≤ 10μM
    Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 1), Other Other 100 0.25 ADME/T ≤ 10μM
    Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 600 0.22 ADME/T ≤ 10μM
    Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other Other 60 0.26 ADME/T ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 480 0.23 ADME/T ≤ 10μM
    Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 20 0.28 ADME/T ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other Other 60 0.26 ADME/T ≤ 10μM
    Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 29 0.27 ADME/T ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 33 0.27 ADME/T ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 70 0.26 ADME/T ≤ 10μM
    Z80253-2-O MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other Other 3400 0.20 ADME/T ≤ 10μM
    Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 300 0.23 ADME/T ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.20 ADME/T ≤ 10μM
    Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other Other 8 0.29 ADME/T ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7400 0.18 ADME/T ≤ 10μM
    Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 900 0.22 ADME/T ≤ 10μM
    Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other Other 2700 0.20 ADME/T ≤ 10μM
    Z80936-4-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other Other 64 0.26 ADME/T ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 420 0.23 ADME/T ≤ 10μM
    Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 ADME/T ≤ 10μM
    Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other Other 7 0.29 ADME/T ≤ 10μM
    Z81057-5-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other Other 30 0.27 ADME/T ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 400 0.23 ADME/T ≤ 10μM
    Z81331-2-O SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 178 0.24 ADME/T ≤ 10μM
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 900 0.22 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) 0.57 -0.88 -58.15 8 12 1 208 544.533 5 ↓

    Analogs

    3830631
    3830631

    Draw Identity 99% 90% 80% 70%

    Popular Name: DOXORUBICIN DOXORUBICIN

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.27 Binding ≤ 10μM
    MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
    TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.22 Binding ≤ 10μM
    TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
    TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
    TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
    Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 2600 0.20 Binding ≤ 10μM
    Z103203-1-O A375 (cluster #1 Of 3), Other Other 130 0.25 Functional ≤ 10μM
    Z103205-1-O A431 (cluster #1 Of 4), Other Other 370 0.23 Functional ≤ 10μM
    Z103219-1-O Ca9-22 (cluster #1 Of 1), Other Other 1300 0.21 Functional ≤ 10μM
    Z50347-3-O Saccharomyces Cerevisiae (cluster #3 Of 3), Other Other 10000 0.18 Functional ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 100 0.25 Functional ≤ 10μM
    Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 300 0.23 Functional ≤ 10μM
    Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
    Z80017-1-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.30 Functional ≤ 10μM
    Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 70 0.26 Functional ≤ 10μM
    Z80021-3-O A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other Other 53 0.26 Functional ≤ 10μM
    Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 700 0.22 Functional ≤ 10μM
    Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 310 0.23 Functional ≤ 10μM
    Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 8 0.29 Functional ≤ 10μM
    Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1000 0.22 Functional ≤ 10μM
    Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
    Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 6700 0.19 Functional ≤ 10μM
    Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
    Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 50 0.26 Functional ≤ 10μM
    Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 6000 0.19 Functional ≤ 10μM
    Z80092-1-O CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other Other 400 0.23 Functional ≤ 10μM
    Z80105-2-O COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 319 0.23 Functional ≤ 10μM
    Z80114-1-O Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other Other 300 0.23 Functional ≤ 10μM
    Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 6240 0.19 Functional ≤ 10μM
    Z80126-2-O DuPro (cluster #2 Of 2), Other Other 1800 0.21 Functional ≤ 10μM
    Z80138-1-O G-361 (Melanoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
    Z80145-3-O H69 (cluster #3 Of 4), Other Other 870 0.22 Functional ≤ 10μM
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 920 0.22 Functional ≤ 10μM
    Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 9320 0.18 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 92 0.25 Functional ≤ 10μM
    Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 90 0.25 Functional ≤ 10μM
    Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 21 0.28 Functional ≤ 10μM
    Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 900 0.22 Functional ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 9700 0.18 Functional ≤ 10μM
    Z80214-2-O M14 (Melanoma Cells) (cluster #2 Of 3), Other Other 820 0.22 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 920 0.22 Functional ≤ 10μM
    Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
    Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 33 0.27 Functional ≤ 10μM
    Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 120 0.25 Functional ≤ 10μM
    Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.29 Functional ≤ 10μM
    Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
    Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 704 0.22 Functional ≤ 10μM
    Z80267-1-O MKN-1 (cluster #1 Of 1), Other Other 640 0.22 Functional ≤ 10μM
    Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 3130 0.20 Functional ≤ 10μM
    Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 50 0.26 Functional ≤ 10μM
    Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 100 0.25 Functional ≤ 10μM
    Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 50 0.26 Functional ≤ 10μM
    Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 620 0.22 Functional ≤ 10μM
    Z80330-1-O NCI-N87 (cluster #1 Of 1), Other Other 420 0.23 Functional ≤ 10μM
    Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 35 0.27 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 830 0.22 Functional ≤ 10μM
    Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
    Z80367-1-O P388/S (cluster #1 Of 1), Other Other 13 0.28 Functional ≤ 10μM
    Z80389-1-O PC-14 (cluster #1 Of 1), Other Other 290 0.23 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 912 0.22 Functional ≤ 10μM
    Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
    Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 560 0.22 Functional ≤ 10μM
    Z80441-1-O RXF 944 (cluster #1 Of 1), Other Other 60 0.26 Functional ≤ 10μM
    Z80466-1-O SF268 (cluster #1 Of 4), Other Other 600 0.22 Functional ≤ 10μM
    Z80468-1-O SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 35 0.27 Functional ≤ 10μM
    Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 500 0.23 Functional ≤ 10μM
    Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
    Z80477-1-O SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other Other 100 0.25 Functional ≤ 10μM
    Z80479-1-O SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other Other 1730 0.21 Functional ≤ 10μM
    Z80481-1-O SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other Other 3092 0.20 Functional ≤ 10μM
    Z80482-3-O SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other Other 97 0.25 Functional ≤ 10μM
    Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 600 0.22 Functional ≤ 10μM
    Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 30 0.27 Functional ≤ 10μM
    Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 120 0.25 Functional ≤ 10μM
    Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 1100 0.21 Functional ≤ 10μM
    Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 800 0.22 Functional ≤ 10μM
    Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 6540 0.19 Functional ≤ 10μM
    Z80503-1-O SNU1 (cluster #1 Of 2), Other Other 4000 0.19 Functional ≤ 10μM
    Z80509-1-O SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 690 0.22 Functional ≤ 10μM
    Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 60 0.26 Functional ≤ 10μM
    Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 640 0.22 Functional ≤ 10μM
    Z80559-1-O U251 (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
    Z80560-1-O U-251 (Glioma Cells) (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
    Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
    Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 60 0.26 Functional ≤ 10μM
    Z80574-2-O UMUC3 (cluster #2 Of 2), Other Other 9 0.29 Functional ≤ 10μM
    Z80581-1-O VA13 (cluster #1 Of 1), Other Other 699 0.22 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 5000 0.19 Functional ≤ 10μM
    Z80595-1-O WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other Other 200 0.24 Functional ≤ 10μM
    Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 44 0.26 Functional ≤ 10μM
    Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 9 0.29 Functional ≤ 10μM
    Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2000 0.20 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 970 0.22 Functional ≤ 10μM
    Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 1000 0.22 Functional ≤ 10μM
    Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 72 0.26 Functional ≤ 10μM
    Z80726-1-O TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 76 0.26 Functional ≤ 10μM
    Z80730-1-O C2D Cell Line (cluster #1 Of 1), Other Other 47 0.26 Functional ≤ 10μM
    Z80731-1-O C2G Cell Line (cluster #1 Of 1), Other Other 29 0.27 Functional ≤ 10μM
    Z80732-1-O TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
    Z80735-1-O C38 (Colon Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
    Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 6 0.30 Functional ≤ 10μM
    Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 520 0.23 Functional ≤ 10μM
    Z80801-2-O CRL-7065 Cell Line (cluster #2 Of 2), Other Other 500 0.23 Functional ≤ 10μM
    Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 368 0.23 Functional ≤ 10μM
    Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 20 0.28 Functional ≤ 10μM
    Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 60 0.26 Functional ≤ 10μM
    Z80887-1-O H2981 Cell Line (cluster #1 Of 1), Other Other 700 0.22 Functional ≤ 10μM
    Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
    Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 27 0.27 Functional ≤ 10μM
    Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 900 0.22 Functional ≤ 10μM
    Z80943-1-O HEL 299 (cluster #1 Of 1), Other Other 1700 0.21 Functional ≤ 10μM
    Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 59 0.26 Functional ≤ 10μM
    Z81005-1-O HTB-54 Cell Line (cluster #1 Of 1), Other Other 1100 0.21 Functional ≤ 10μM
    Z81006-1-O Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
    Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 620 0.22 Functional ≤ 10μM
    Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 954 0.22 Functional ≤ 10μM
    Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 660 0.22 Functional ≤ 10μM
    Z81025-1-O Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
    Z81026-1-O Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other Other 70 0.26 Functional ≤ 10μM
    Z81028-1-O Human Melanoma Cell Line (cluster #1 Of 1), Other Other 280 0.24 Functional ≤ 10μM
    Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 10 0.29 Functional ≤ 10μM
    Z81043-1-O N592 (cluster #1 Of 2), Other Other 40 0.27 Functional ≤ 10μM
    Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 40 0.27 Functional ≤ 10μM
    Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 90 0.25 Functional ≤ 10μM
    Z81101-1-O KBM-3 Cell Line (cluster #1 Of 1), Other Other 26 0.27 Functional ≤ 10μM
    Z81102-1-O KBM-3/DOX Cell Line (cluster #1 Of 1), Other Other 490 0.23 Functional ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 7010 0.19 Functional ≤ 10μM
    Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 315 0.23 Functional ≤ 10μM
    Z81134-1-O L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 300 0.23 Functional ≤ 10μM
    Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
    Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 22 0.27 Functional ≤ 10μM
    Z81167-1-O LLTC Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
    Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 78 0.26 Functional ≤ 10μM
    Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 42 0.26 Functional ≤ 10μM
    Z81201-1-O HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 4 0.30 Functional ≤ 10μM
    Z81211-1-O LXFL529 Cell Line (cluster #1 Of 1), Other Other 40 0.27 Functional ≤ 10μM
    Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 79 0.25 Functional ≤ 10μM
    Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 960 0.22 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 730 0.22 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.26 Functional ≤ 10μM
    Z81257-1-O MEL-AC Cell Line (cluster #1 Of 1), Other Other 1200 0.21 Functional ≤ 10μM
    Z81261-1-O UACC-375 (cluster #1 Of 1), Other Other 112 0.25 Functional ≤ 10μM
    Z81277-2-O NCI-N417 (cluster #2 Of 2), Other Other 230 0.24 Functional ≤ 10μM
    Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 8 0.29 Functional ≤ 10μM
    Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 1 0.32 Functional ≤ 10μM
    Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 80 0.25 Functional ≤ 10μM
    Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 820 0.22 Functional ≤ 10μM
    Z81341-1-O Tumor Cell Lines (cluster #1 Of 1), Other Other 74 0.26 Functional ≤ 10μM
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 500 0.23 ADME/T ≤ 10μM
    Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 100 0.25 ADME/T ≤ 10μM
    Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 3700 0.19 ADME/T ≤ 10μM
    Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 1), Other Other 100 0.25 ADME/T ≤ 10μM
    Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 600 0.22 ADME/T ≤ 10μM
    Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other Other 60 0.26 ADME/T ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 480 0.23 ADME/T ≤ 10μM
    Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 20 0.28 ADME/T ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other Other 60 0.26 ADME/T ≤ 10μM
    Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 29 0.27 ADME/T ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 33 0.27 ADME/T ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 70 0.26 ADME/T ≤ 10μM
    Z80253-2-O MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other Other 3400 0.20 ADME/T ≤ 10μM
    Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 300 0.23 ADME/T ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.20 ADME/T ≤ 10μM
    Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other Other 8 0.29 ADME/T ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7400 0.18 ADME/T ≤ 10μM
    Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 900 0.22 ADME/T ≤ 10μM
    Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other Other 2700 0.20 ADME/T ≤ 10μM
    Z80936-4-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other Other 64 0.26 ADME/T ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 420 0.23 ADME/T ≤ 10μM
    Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 ADME/T ≤ 10μM
    Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other Other 7 0.29 ADME/T ≤ 10μM
    Z81057-5-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other Other 30 0.27 ADME/T ≤ 10μM
    Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 400 0.23 ADME/T ≤ 10μM
    Z81331-2-O SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 178 0.24 ADME/T ≤ 10μM
    Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 900 0.22 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) 0.57 -0.9 -63.19 8 12 1 208 544.533 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Fluorouracil 5-Fluorouracil

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    And 75 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TYSY-3-E Thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 7000 0.80 Binding ≤ 10μM
    Z103205-4-O A431 (cluster #4 Of 4), Other Other 18 1.20 Functional ≤ 10μM
    Z103419-1-O UACC-812 (cluster #1 Of 2), Other Other 3100 0.86 Functional ≤ 10μM
    Z50425-14-O Plasmodium Falciparum (cluster #14 Of 22), Other Other 7943 0.79 Functional ≤ 10μM
    Z80035-6-O B16 (Melanoma Cells) (cluster #6 Of 7), Other Other 8730 0.79 Functional ≤ 10μM
    Z80054-2-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other Other 1500 0.91 Functional ≤ 10μM
    Z80064-6-O CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other Other 5000 0.82 Functional ≤ 10μM
    Z80088-4-O CHO (Ovarian Cells) (cluster #4 Of 4), Other Other 5000 0.82 Functional ≤ 10μM
    Z80101-1-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1100 0.93 Functional ≤ 10μM
    Z80120-3-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 6000 0.81 Functional ≤ 10μM
    Z80125-6-O DU-145 (Prostate Carcinoma) (cluster #6 Of 9), Other Other 4800 0.83 Functional ≤ 10μM
    Z80136-3-O FM3A (Breast Carcinoma Cells) (cluster #3 Of 6), Other Other 180 1.05 Functional ≤ 10μM
    Z80156-6-O HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other Other 9500 0.78 Functional ≤ 10μM
    Z80164-4-O HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other Other 9450 0.78 Functional ≤ 10μM
    Z80166-8-O HT-29 (Colon Adenocarcinoma Cells) (cluster #8 Of 12), Other Other 7300 0.80 Functional ≤ 10μM
    Z80186-7-O K562 (Erythroleukemia Cells) (cluster #7 Of 11), Other Other 2400 0.87 Functional ≤ 10μM
    Z80192-2-O KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other Other 8320 0.79 Functional ≤ 10μM
    Z80193-8-O L1210 (Lymphocytic Leukemia Cells) (cluster #8 Of 12), Other Other 970 0.94 Functional ≤ 10μM
    Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 9600 0.78 Functional ≤ 10μM
    Z80268-1-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 2500 0.87 Functional ≤ 10μM
    Z80269-3-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 3000 0.86 Functional ≤ 10μM
    Z80347-2-O NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other Other 4400 0.83 Functional ≤ 10μM
    Z80362-5-O P388 (Lymphoma Cells) (cluster #5 Of 8), Other Other 609 0.97 Functional ≤ 10μM
    Z80390-6-O PC-3 (Prostate Carcinoma Cells) (cluster #6 Of 10), Other Other 16 1.21 Functional ≤ 10μM
    Z80485-4-O SK-MEL-28 (Melanoma Cells) (cluster #4 Of 6), Other Other 4500 0.83 Functional ≤ 10μM
    Z80490-4-O SK-MES-1 (cluster #4 Of 4), Other Other 310 1.01 Functional ≤ 10μM
    Z80525-2-O SW48 (cluster #2 Of 2), Other Other 5700 0.82 Functional ≤ 10μM
    Z80526-3-O SW480 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other Other 8100 0.79 Functional ≤ 10μM
    Z80532-5-O T-24 (Bladder Carcinoma Cells) (cluster #5 Of 6), Other Other 4100 0.84 Functional ≤ 10μM
    Z80583-6-O Vero (Kidney Cells) (cluster #6 Of 7), Other Other 6810 0.80 Functional ≤ 10μM
    Z80641-1-O 791T Cell Line (cluster #1 Of 1), Other Other 5500 0.82 Functional ≤ 10μM
    Z80653-2-O 9L (Glioma Cells) (cluster #2 Of 2), Other Other 1000 0.93 Functional ≤ 10μM
    Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 9200 0.78 Functional ≤ 10μM
    Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 3900 0.84 Functional ≤ 10μM
    Z80712-5-O T47D (Breast Carcinoma Cells) (cluster #5 Of 7), Other Other 600 0.97 Functional ≤ 10μM
    Z80724-1-O C170 Cell Line (cluster #1 Of 1), Other Other 2000 0.89 Functional ≤ 10μM
    Z80742-2-O C6 (Glioma Cells) (cluster #2 Of 3), Other Other 6100 0.81 Functional ≤ 10μM
    Z80874-5-O CEM (T-cell Leukemia) (cluster #5 Of 7), Other Other 9230 0.78 Functional ≤ 10μM
    Z80928-7-O HCT-116 (Colon Carcinoma Cells) (cluster #7 Of 9), Other Other 8510 0.79 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 9200 0.78 Functional ≤ 10μM
    Z81024-6-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #6 Of 8), Other Other 8500 0.79 Functional ≤ 10μM
    Z81034-5-O A2780 (Ovarian Carcinoma Cells) (cluster #5 Of 10), Other Other 7210 0.80 Functional ≤ 10μM
    Z81041-1-O Prostatic Carcinoma Cells (cluster #1 Of 2), Other Other 6400 0.81 Functional ≤ 10μM
    Z81043-2-O N592 (cluster #2 Of 2), Other Other 5400 0.82 Functional ≤ 10μM
    Z81048-1-O TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other Other 3600 0.85 Functional ≤ 10μM
    Z81115-6-O KB (Squamous Cell Carcinoma) (cluster #6 Of 6), Other Other 4460 0.83 Functional ≤ 10μM
    Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 6200 0.81 Functional ≤ 10μM
    Z81170-4-O LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other Other 4900 0.83 Functional ≤ 10μM
    Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 9700 0.78 Functional ≤ 10μM
    Z81252-9-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other Other 9600 0.78 Functional ≤ 10μM
    Z81330-1-O SNU- (cluster #1 Of 1), Other Other 2700 0.87 Functional ≤ 10μM
    Z81331-3-O SW-620 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other Other 9000 0.78 Functional ≤ 10μM
    Z81335-3-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 9710 0.78 Functional ≤ 10μM
    Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 4), Other Other 160 1.06 ADME/T ≤ 10μM
    Z80192-2-O KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 7940 0.79 ADME/T ≤ 10μM
    Z80193-4-O L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 4), Other Other 560 0.97 ADME/T ≤ 10μM
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 200 1.04 ADME/T ≤ 10μM
    Z80901-2-O HaCaT (Keratinocytes) (cluster #2 Of 2), Other Other 400 1.00 ADME/T ≤ 10μM
    Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 2), Other Other 2040 0.89 ADME/T ≤ 10μM
    Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 3), Other Other 570 0.97 ADME/T ≤ 10μM
    Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 6610 0.81 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) -0.59 -1.23 -13.33 2 4 0 66 130.078 0 ↓
    Hi High (pH 8-9.5) -0.13 -4 -48.58 1 4 -1 69 129.07 0 ↓
    Mid Mid (pH 6-8) -0.13 -3.14 -32.57 1 4 -1 69 129.07 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(2,4-dichloro-5-methylphenyl)thio]-1,3-dinitro-5-(trifluoromethyl)benzene 2-[(2,4-dichloro-5-methylphenyl)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 3400 0.29 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 560 0.34 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 5300 0.28 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 9700 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) 6.23 4.56 -6.62 0 6 0 91 427.187 5 ↓

    Analogs

    6688014
    6688014
    6707249
    6707249
    26515007
    26515007
    26515009
    26515009
    34939687
    34939687

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-benzyl-1,3-benzoxazol-5-amine 2-benzyl-1,3-benzoxazol-5-amine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 8000 0.42 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) 2.98 -2.59 -8.95 2 3 0 52 224.263 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-allyl-4-[(E)-2-(3-allyl-4-hydroxy-phenyl)-1-ethyl-but-1-enyl]phenol 2-allyl-4-[(E)-2-(3-allyl-4-hydr…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 9500 0.27 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 3700 0.29 ADME/T ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 3400 0.29 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) 6.74 1.25 -4.83 2 2 0 40 348.486 8 ↓

    Analogs

    34583707
    34583707

    Draw Identity 99% 90% 80% 70%

    Popular Name: ALKANNIN ALKANNIN

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z103208-1-O AU565 (cluster #1 Of 1), Other Other 900 0.40 Functional ≤ 10μM
    Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 5020 0.35 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 4030 0.36 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3060 0.37 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 3250 0.37 Functional ≤ 10μM
    Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 3800 0.36 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 910 0.40 Functional ≤ 10μM
    Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 4270 0.36 Functional ≤ 10μM
    Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 5210 0.35 ADME/T ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 700 0.41 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) 2.20 3.58 -9.23 3 5 0 95 288.299 3 ↓

    Analogs

    43943102
    43943102

    Draw Identity 99% 90% 80% 70%

    Popular Name: APHIDICOLIN APHIDICOLIN

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DPOLA-2-E DNA Polymerase Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3000 0.32 Binding ≤ 10μM
    DPOL-2-V Human Herpesvirus 6 DNA Polymerase (cluster #2 Of 4), Viral Viruses 400 0.37 Binding ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 2), Other Other 438 0.37 Binding ≤ 10μM
    Z50602-3-O Human Herpesvirus 1 (cluster #3 Of 5), Other Other 590 0.36 Functional ≤ 10μM
    Z80583-2-O Vero (Kidney Cells) (cluster #2 Of 3), Other Other 580 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) 1.85 -1.19 -5.53 4 4 0 81 338.488 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: TROXACITABINE TROXACITABINE

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    And 4 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z100757-1-O SW1573 (Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 2300 0.53 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 2 0.81 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 170 0.63 Functional ≤ 10μM
    Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 680 0.58 Functional ≤ 10μM
    Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 80 0.66 Functional ≤ 10μM
    Z80949-1-O Hepatoma Cell Line (cluster #1 Of 1), Other Other 5000 0.49 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 100 0.65 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) -1.63 -7.6 -16.21 3 7 0 99 213.193 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Deoxyshikonin Deoxyshikonin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z103208-1-O AU565 (cluster #1 Of 1), Other Other 920 0.42 Functional ≤ 10μM
    Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 1240 0.41 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 5120 0.37 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 790 0.43 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 4290 0.38 Functional ≤ 10μM
    Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 900 0.42 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 850 0.42 Functional ≤ 10μM
    Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 5080 0.37 Functional ≤ 10μM
    Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 5840 0.37 ADME/T ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 660 0.43 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) 3.43 0.17 -8.99 2 4 0 74 272.3 3 ↓

    Analogs

    2014578
    2014578

    Draw Identity 99% 90% 80% 70%

    Popular Name: b,b-Dimethylacrylalkannin b,b-Dimethylacrylalkannin

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z103208-1-O AU565 (cluster #1 Of 1), Other Other 620 0.32 Functional ≤ 10μM
    Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 4810 0.28 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 800 0.32 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5150 0.27 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1100 0.31 Functional ≤ 10μM
    Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 1000 0.31 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 960 0.31 Functional ≤ 10μM
    Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 320 0.34 Functional ≤ 10μM
    Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 770 0.32 ADME/T ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 320 0.34 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) 4.50 9.07 -11.4 2 6 0 101 370.401 6 ↓

    Analogs

    6045440
    6045440
    5942441
    5942441

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3-dinitro-2-phenylsulfanyl-5-(trifluoromethyl)benzene 1,3-dinitro-2-phenylsulfanyl-5-(…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 2600 0.34 Functional ≤ 10μM
    Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 960 0.37 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 6000 0.32 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) 4.57 4.46 -7.01 0 6 0 91 344.27 5 ↓

    Analogs

    4098919
    4098919
    4098920
    4098920
    4475321
    4475321
    11682059
    11682059
    16969582
    16969582

    Draw Identity 99% 90% 80% 70%

    Popular Name: PODOPHYLLOTOXIN PODOPHYLLOTOXIN

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    And 52 More

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    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

    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 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CHEBI:42177 CHEBI:42177

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50418-1-O Trypanosoma Brucei (cluster #1 Of 6), Other Other 3000 0.43 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 755 0.48 Functional ≤ 10μM
    Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 440 0.49 Functional ≤ 10μM
    Z50459-8-O Leishmania Donovani (cluster #8 Of 8), Other Other 2680 0.43 Functional ≤ 10μM
    Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 220 0.52 Functional ≤ 10μM
    Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 600 0.48 Functional ≤ 10μM
    Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 1500 0.45 Functional ≤ 10μM
    Z80695-2-O BE (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 1280 0.46 Functional ≤ 10μM
    Z81240-1-O MAC15A (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 3950 0.42 Functional ≤ 10μM
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 1050 0.47 ADME/T ≤ 10μM
    Z81057-4-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #4 Of 5), Other Other 1180 0.46 ADME/T ≤ 10μM
    Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 1120 0.46 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) 3.86 0.21 -16.41 0 2 0 17 232.286 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,5-dimethyl-4-nitroisoxazole 3,5-dimethyl-4-nitroisoxazole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-2-O Vero (Kidney Cells) (cluster #2 Of 7), Other Other 1 1.26 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) 0.75 4.06 -4.76 0 5 0 72 142.114 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-Nitrobarbituric acid 5-Nitrobarbituric acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 7), Other Other 2 1.01 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) -0.89 -1.89 -32.62 2 8 -1 135 172.076 1 ↓

    Analogs

    1529230
    1529230

    Draw Identity 99% 90% 80% 70%

    Popular Name: Adipic acid Adipic acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    S22A6-2-E Solute Carrier Family 22 Member 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.89 Binding ≤ 10μM
    Z80583-4-O Vero (Kidney Cells) (cluster #4 Of 7), Other Other 0 0.00 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) 0.36 5.1 -96.25 0 4 -2 80 144.126 5 ↓
    Lo Low (pH 4.5-6) 0.36 3.13 -45.87 1 4 -1 77 145.134 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Trimetrexate Trimetrexate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 7 0.42 Binding ≤ 10μM
    O30463-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 1500 0.30 Binding ≤ 10μM
    DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
    DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
    DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 2 0.45 Binding ≤ 10μM
    Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 27 0.39 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 45 0.38 Functional ≤ 10μM
    Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 20 0.40 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 770 0.32 Functional ≤ 10μM
    Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 2 0.45 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3 0.44 Functional ≤ 10μM
    Z80409-1-O R2 (cluster #1 Of 1), Other Other 7 0.42 Functional ≤ 10μM
    Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 8 0.42 Functional ≤ 10μM
    Z80459-1-O SCC-7 (cluster #1 Of 1), Other Other 6 0.43 Functional ≤ 10μM
    Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 10 0.41 Functional ≤ 10μM
    Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 11 0.41 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 16 0.40 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5 0.43 Functional ≤ 10μM
    Z80815-1-O D54 Cell Line (cluster #1 Of 1), Other Other 60 0.37 Functional ≤ 10μM
    Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 58 0.38 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) 2.19 5.85 -37.21 6 8 1 119 370.433 6 ↓
    Hi High (pH 8-9.5) 2.19 5.38 -15.09 5 8 0 118 369.425 6 ↓

    Analogs

    4073970
    4073970
    4536598
    4536598
    8579261
    8579261
    11592912
    11592912
    11592913
    11592913

    Draw Identity 99% 90% 80% 70%

    Popular Name: CYCLOHEXIMIDE CYCLOHEXIMIDE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FKB1A-1-E FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
    Z50347-2-O Saccharomyces Cerevisiae (cluster #2 Of 3), Other Other 88 0.49 Functional ≤ 10μM
    Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 200 0.47 Functional ≤ 10μM
    Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 400 0.45 Functional ≤ 10μM
    Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 930 0.42 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 5000 0.37 Functional ≤ 10μM
    Z80026-2-O AGS (Gastric Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 3600 0.38 Functional ≤ 10μM
    Z80224-6-O MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other Other 1500 0.41 Functional ≤ 10μM
    Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 3500 0.38 Functional ≤ 10μM
    Z80485-2-O SK-MEL-28 (Melanoma Cells) (cluster #2 Of 6), Other Other 1000 0.42 Functional ≤ 10μM
    Z80490-1-O SK-MES-1 (cluster #1 Of 4), Other Other 2700 0.39 Functional ≤ 10μM
    Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 7), Other Other 530 0.44 Functional ≤ 10μM
    Z80653-1-O 9L (Glioma Cells) (cluster #1 Of 2), Other Other 200 0.47 Functional ≤ 10μM
    Z80874-4-O CEM (T-cell Leukemia) (cluster #4 Of 7), Other Other 80 0.50 Functional ≤ 10μM
    Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 2500 0.39 Functional ≤ 10μM
    Z81072-7-O Jurkat (Acute Leukemic T-cells) (cluster #7 Of 10), Other Other 930 0.42 Functional ≤ 10μM
    Z81170-3-O LNCaP (Prostate Carcinoma) (cluster #3 Of 5), Other Other 1200 0.41 Functional ≤ 10μM
    Z81247-6-O HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other Other 533 0.44 Functional ≤ 10μM
    Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 1200 0.41 Functional ≤ 10μM
    Z80005-2-O 3T3 (Fibroblast Cells) (cluster #2 Of 2), Other Other 912 0.42 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) 0.76 3.22 -17 2 5 0 83 281.352 3 ↓

    Analogs

    4004308
    4004308
    4004309
    4004309
    4004310
    4004310
    44607932
    44607932

    Draw Identity 99% 90% 80% 70%

    Popular Name: N/A N/A

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    And 9 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 3300 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) 3.18 -0.18 -4.29 1 2 0 24 284.309 1 ↓
    Lo Low (pH 4.5-6) 3.18 -0.06 -37.07 2 2 1 26 285.317 1 ↓

    Analogs

    4004309
    4004309
    4004310
    4004310
    44607932
    44607932
    802438
    802438

    Draw Identity 99% 90% 80% 70%

    Popular Name: N/A N/A

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    And 8 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 3300 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) 3.18 0.51 -4.95 1 2 0 24 284.309 1 ↓
    Lo Low (pH 4.5-6) 3.18 0.62 -35.81 2 2 1 26 285.317 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Penciclovir Penciclovir

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    And 12 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 140 0.53 Functional ≤ 10μM
    Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 8650 0.39 Functional ≤ 10μM
    Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 700 0.48 Functional ≤ 10μM
    Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 8100 0.40 Functional ≤ 10μM
    Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 190 0.52 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) -1.48 0.54 -21.38 5 8 0 130 253.262 5 ↓

    Analogs

    4015531
    4015531

    Draw Identity 99% 90% 80% 70%

    Popular Name: Inosine Inosine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 0 0.00 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) -1.82 -4.43 -23.87 4 9 0 133 268.229 2 ↓
    Hi High (pH 8-9.5) -1.36 -6.52 -59.54 3 9 -1 137 267.221 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Acyclovir Acyclovir

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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

    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

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 7 0.63 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) 2.82 0.57 -8.45 1 6 0 88 266.64 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-nitro-N-methyl-N-phenyl-2-furamide 5-nitro-N-methyl-N-phenyl-2-fura…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 24 0.59 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) 2.41 2.02 -7.46 0 6 0 79 246.222 3 ↓

    Analogs

    30777853
    30777853

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitro-furan-2-carboxamide N-[2-(3,4-dimethoxyphenyl)ethyl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 27 0.46 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) 1.92 5.26 -12.35 1 8 0 107 320.301 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-nitro-N-(1H-pyrazol-3-yl)furan-2-carboxamide 5-nitro-N-(1H-pyrazol-3-yl)furan…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 7 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) 0.67 2.58 -10.76 2 8 0 117 222.16 3 ↓

    Analogs

    5864727
    5864727
    36880072
    36880072

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-cyclohexyl-5-nitro-2-furamide N-cyclohexyl-5-nitro-2-furamide

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    Vendors

    And 8 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 9 0.66 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.38 5.04 -6.2 1 6 0 88 238.243 3 ↓

    Analogs

    43686880
    43686880

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 10 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 21 0.57 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) 2.23 4.5 -8.71 1 7 0 97 262.221 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 10 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 13 0.65 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) 1.10 3.46 -8.41 1 7 0 101 233.183 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-adamantyl)-5-nitro-furan-2-carboxamide N-(1-adamantyl)-5-nitro-furan-2-…

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    Vendors

    And 2 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 9 0.54 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) 3.40 6.65 -5.84 1 6 0 88 290.319 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-(benzenesulfonyl)-N-(3-methoxyphenyl)furan-2-carboxamide 5-(benzenesulfonyl)-N-(3-methoxy…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 26 0.42 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.25 4.59 -15.1 1 6 0 86 357.387 5 ↓

    Analogs

    39126849
    39126849

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5-nitro-N-(2-pyridyl)-2-furamide 5-nitro-N-(2-pyridyl)-2-furamide

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 11 0.66 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) 1.27 4.92 -10.69 1 7 0 101 233.183 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2-chlorophenyl)methyl]-5-nitro-furan-2-carboxamide N-[(2-chlorophenyl)methyl]-5-nit…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 12 0.58 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) 2.50 5.7 -7.65 1 6 0 88 280.667 4 ↓

    Analogs

    30777853
    30777853

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-(4-methoxyphenyl)ethyl]-5-nitro-furan-2-carboxamide N-[2-(4-methoxyphenyl)ethyl]-5-n…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 20 0.51 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) 2.33 5.36 -9.65 1 7 0 97 290.275 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-furan-2-carboxamide N-[(3,4-dimethoxyphenyl)methyl]-…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 18 0.49 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) 1.52 0.26 -11 1 8 0 106 306.274 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3-Hydroxy-propyl)-7-methyl-4-oxo-4,7-dihydro-thieno[2,3-b]pyridine-5-carboxylicacid4-chloro-benzylamide 2-(3-Hydroxy-propyl)-7-methyl-4-…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DPOL-4-V Human Herpesvirus 6 DNA Polymerase (cluster #4 Of 4), Viral Viruses 460 0.34 Binding ≤ 10μM
    Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 600 0.34 Functional ≤ 10μM
    Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 3000 0.30 Functional ≤ 10μM
    Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 90 0.38 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) 2.80 -2.66 -29.41 2 5 0 71 390.892 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 114088-58-3; 9-((2-Phosphonylmethoxy)ethyl)guanine; C11184; PMEG 114088-58-3; 9-((2-Phosphonylmet…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z101697-1-O Camelpox Virus (cluster #1 Of 1), Other Other 5500 0.39 Functional ≤ 10μM
    Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 1100 0.44 Functional ≤ 10μM
    Z50530-4-O Human Herpesvirus 5 (cluster #4 Of 5), Other Other 90 0.52 Functional ≤ 10μM
    Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 200 0.49 Functional ≤ 10μM
    Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 90 0.52 Functional ≤ 10μM
    Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 200 0.49 Functional ≤ 10μM
    Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 8970 0.37 Functional ≤ 10μM
    Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 1100 0.44 Functional ≤ 10μM
    Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 200 0.49 Functional ≤ 10μM
    Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 2160 0.42 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -2.14 -0.85 -60.55 4 10 -1 159 288.18 5 ↓

    Parameters Provided:

    annotation.name = Z80583
anotation.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z80583' AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?annotation.name=Z80583&filter.purchasability=purchasable

    Embed Link to Results

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