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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Clotrimazole Clotrimazole

    Find On: PubMed — Wikipedia — Google

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    And 27 More

    Activity (Go SEA)

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

    Physical Representations

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

    Analogs

    3861787
    3861787
    3861788
    3861788

    Draw Identity 99% 90% 80% 70%

    Popular Name: Puromycin Puromycin

    Find On: PubMed — Wikipedia — Google

    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 37 0.31 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 220 0.27 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 230 0.27 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 420 0.26 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

    Analogs

    3861787
    3861787
    3861788
    3861788

    Draw Identity 99% 90% 80% 70%

    Popular Name: puromycin hydrochloride puromycin hydrochloride

    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
    Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 37 0.31 Functional ≤ 10μM
    Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 220 0.27 Functional ≤ 10μM
    Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 230 0.27 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 420 0.26 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Hi High (pH 8-9.5) 2.58 7.12 -5.27 0 2 0 18 174.247 1 ↓

    Analogs

    4758337
    4758337
    5275811
    5275811
    5275908
    5275908
    5276646
    5276646
    5276735
    5276735

    Draw Identity 99% 90% 80% 70%

    Popular Name: 5Alpha-androst-16-en-3alpha-ol 5Alpha-androst-16-en-3alpha-ol

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    And 3 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NR1I3-1-E Constitutive Androstane Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.46 Binding ≤ 10μM
    Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 200 0.47 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) 4.51 7.69 -2.28 1 1 0 20 274.448 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Mercaptopurine Mercaptopurine

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 68 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z100081-3-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other Other 150 0.96 Functional ≤ 10μM
    Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 2000 0.80 Functional ≤ 10μM
    Z80064-3-O CCRF-CEM (T-cell Leukemia) (cluster #3 Of 9), Other Other 1000 0.84 Functional ≤ 10μM
    Z80068-2-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #2 Of 5), Other Other 1000 0.84 Functional ≤ 10μM
    Z80125-5-O DU-145 (Prostate Carcinoma) (cluster #5 Of 9), Other Other 2000 0.80 Functional ≤ 10μM
    Z80193-6-O L1210 (Lymphocytic Leukemia Cells) (cluster #6 Of 12), Other Other 24 1.07 Functional ≤ 10μM
    Z80224-4-O MCF7 (Breast Carcinoma Cells) (cluster #4 Of 14), Other Other 5800 0.73 Functional ≤ 10μM
    Z80295-4-O MT4 (Lymphocytes) (cluster #4 Of 8), Other Other 100 0.98 Functional ≤ 10μM
    Z80936-3-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other Other 7 1.14 Functional ≤ 10μM
    Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 8000 0.71 Functional ≤ 10μM
    Z81247-5-O HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other Other 4100 0.75 Functional ≤ 10μM
    Z80178-1-O J774.A1 (Macrophage Cells) (cluster #1 Of 2), Other Other 3 1.19 ADME/T ≤ 10μM
    Z80936-3-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other Other 7 1.14 ADME/T ≤ 10μM
    Z81244-2-O J774 (Macrophage Cells) (cluster #2 Of 3), Other Other 3 1.19 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) -0.39 4.06 -18.68 2 4 0 57 152.182 0 ↓
    Hi High (pH 8-9.5) 0.34 3.67 -44.86 1 4 -1 54 151.174 0 ↓
    Hi High (pH 8-9.5) 0.34 3.66 -43.68 1 4 -1 54 151.174 0 ↓

    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

    14096305
    14096305

    Draw Identity 99% 90% 80% 70%

    Popular Name: Artesunate Artesunate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z102013-1-O Plasmodium Malariae (cluster #1 Of 2), Other Other 3 0.44 Functional ≤ 10μM
    Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 8 0.42 Functional ≤ 10μM
    Z102116-2-O Toxoplasma Gondii RH (cluster #2 Of 2), Other Other 213 0.35 Functional ≤ 10μM
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 8 0.42 Functional ≤ 10μM
    Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 3 0.44 Functional ≤ 10μM
    Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1800 0.30 Functional ≤ 10μM
    Z80672-1-O ADR5000 Cell Line (cluster #1 Of 1), Other Other 1200 0.31 Functional ≤ 10μM
    Z81338-3-O T-cells (cluster #3 Of 3), Other Other 4580 0.28 Functional ≤ 10μM
    Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 2900 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) 2.75 -1.53 -50.29 0 8 -1 103 383.417 5 ↓

    Analogs

    8214489
    8214489

    Draw Identity 99% 90% 80% 70%

    Popular Name: ARTESUNATE ARTESUNATE

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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
    Z102013-1-O Plasmodium Malariae (cluster #1 Of 2), Other Other 3 0.44 Functional ≤ 10μM
    Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 8 0.42 Functional ≤ 10μM
    Z102116-2-O Toxoplasma Gondii RH (cluster #2 Of 2), Other Other 213 0.35 Functional ≤ 10μM
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 8 0.42 Functional ≤ 10μM
    Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 3 0.44 Functional ≤ 10μM
    Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1800 0.30 Functional ≤ 10μM
    Z80672-1-O ADR5000 Cell Line (cluster #1 Of 1), Other Other 1200 0.31 Functional ≤ 10μM
    Z81338-3-O T-cells (cluster #3 Of 3), Other Other 4580 0.28 Functional ≤ 10μM
    Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 2900 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) 2.75 7.73 -53.19 0 8 -1 103 383.417 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (R)-2-((9-Isopropyl-6-((3-(pyridin-2-yl)benzyl)amino)-9H-purin-2-yl)amino)butan-1-ol (R)-2-((9-Isopropyl-6-((3-(pyrid…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 2800 0.24 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) 4.27 11.53 -14.44 3 8 0 101 431.544 9 ↓
    Lo Low (pH 4.5-6) 4.27 11.78 -31.06 4 8 1 102 432.552 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol (2R)-2-{[4-(benzylamino)-8-(1-me…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
    CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.39 Binding ≤ 10μM
    CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.34 Binding ≤ 10μM
    CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.40 Binding ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 7600 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) 3.24 11.02 -8.91 3 7 0 87 354.458 8 ↓
    Mid Mid (pH 6-8) 3.24 11.51 -24.58 4 7 1 89 355.466 8 ↓

    Analogs

    34451614
    34451614

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-methoxyphenyl)-4-phenyl-butan-1-one 1-(4-methoxyphenyl)-4-phenyl-but…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80936-4-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other Other 3000 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) 4.11 9.65 -9.28 0 2 0 26 254.329 6 ↓

    Analogs

    34234746
    34234746
    36984704
    36984704
    40213
    40213

    Draw Identity 99% 90% 80% 70%

    Popular Name: TCPOBOP TCPOBOP

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    And 11 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80936-4-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other Other 50 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) 6.56 7.22 -4.85 0 4 0 44 402.064 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: CR-8 CR-8

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 560 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) 4.30 11.33 -14.65 3 8 0 101 431.544 9 ↓
    Lo Low (pH 4.5-6) 4.30 11.54 -39.57 4 8 1 102 432.552 9 ↓

    Analogs

    3977992
    3977992
    3977993
    3977993
    3977994
    3977994
    5275870
    5275870
    11592748
    11592748

    Draw Identity 99% 90% 80% 70%

    Popular Name: Ethinyl Estradiol Ethinyl Estradiol

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    And 24 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
    ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 570 0.40 ADME/T ≤ 10μM
    CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.38 ADME/T ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 3000 0.35 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) 3.66 5.85 -5.9 2 2 0 40 296.41 0 ↓

    Analogs

    1530690
    1530690
    1849472
    1849472
    8602413
    8602413
    13319948
    13319948
    44699472
    44699472

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tamoxifen citrate Tamoxifen citrate

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    And 43 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3900 0.27 Binding ≤ 10μM
    KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 1585 0.29 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
    O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
    PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
    PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 6750 0.26 Binding ≤ 10μM
    PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.26 Binding ≤ 10μM
    Q8AWE3-1-E Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.27 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 35 0.37 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 904 0.30 Functional ≤ 10μM
    CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.30 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 200 0.33 ADME/T ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1500 0.29 Binding ≤ 10μM
    Z100267-1-O Anti-estrogen Binding Site (AEBS) (cluster #1 Of 1), Other Other 12 0.40 Binding ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 7943 0.26 Functional ≤ 10μM
    Z80132-2-O EL4 (Thymoma Cells) (cluster #2 Of 2), Other Other 535 0.31 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 904 0.30 Functional ≤ 10μM
    Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.28 Functional ≤ 10μM
    Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 7200 0.26 Functional ≤ 10μM
    Z80296-1-O MVLN (cluster #1 Of 1), Other Other 300 0.33 Functional ≤ 10μM
    Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 1000 0.30 Functional ≤ 10μM
    Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 420 0.32 Functional ≤ 10μM
    Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 50 0.37 Functional ≤ 10μM
    Z81252-1-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other Other 9860 0.25 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 10000 0.25 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) 6.06 15.81 -35.9 1 2 1 14 372.532 8 ↓
    Hi High (pH 8-9.5) 6.06 13.36 -4.97 0 2 0 12 371.524 8 ↓

    Analogs

    11680739
    11680739

    Draw Identity 99% 90% 80% 70%

    Popular Name: USAN) USAN)

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PTGR1-1-E NADP-dependent Leukotriene B4 12-hydroxydehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.56 Functional ≤ 10μM
    Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 73 0.56 Functional ≤ 10μM
    Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 55 0.56 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) 1.36 2.58 -12.18 2 3 0 58 246.306 1 ↓

    Analogs

    13361676
    13361676

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(p-tolyl)-2-(3,4,5-trimethoxyphenyl)quinazolin-4-amine N-(p-tolyl)-2-(3,4,5-trimethoxyp…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 70 0.33 Functional ≤ 10μM
    Z103203-1-O A375 (cluster #1 Of 3), Other Other 800 0.28 Functional ≤ 10μM
    Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 10000 0.23 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 10000 0.23 Functional ≤ 10μM
    Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 50 0.34 Functional ≤ 10μM
    Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other Other 50 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) 5.85 11.85 -12.99 1 6 0 66 401.466 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: NN 414 NN 414

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ABCC8-1-E Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 450 0.52 Binding ≤ 10μM
    IRK11-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic Eukaryotes 450 0.52 Binding ≤ 10μM
    ABCC8-1-E Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.55 Functional ≤ 10μM
    IRK11-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.55 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 210 0.55 Functional ≤ 10μM
    Z80047-1-O Beta-TC3 (Insulinoma Cells) (cluster #1 Of 1), Other Other 500 0.52 Functional ≤ 10μM
    Z80700-1-O Beta-TC6 (Pancreatic Insulinoma Cells) (cluster #1 Of 1), Other Other 250 0.54 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 190 0.55 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.12 3.95 -16.41 2 5 0 71 291.785 2 ↓

    Analogs

    4095791
    4095791
    12501465
    12501465

    Draw Identity 99% 90% 80% 70%

    Popular Name: staurosporine staurosporine

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    And 3 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AAK1-1-E Adaptor-associated Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    AAPK1-1-E AMP-activated Protein Kinase, Alpha-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.32 Binding ≤ 10μM
    AAPK2-1-E AMP-activated Protein Kinase, Alpha-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
    ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 91 0.28 Binding ≤ 10μM
    ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.27 Binding ≤ 10μM
    ACK1-1-E Tyrosine Kinase Non-receptor Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.31 Binding ≤ 10μM
    ACV1B-1-E Activin Receptor Type-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.25 Binding ≤ 10μM
    ACVR1-1-E Activin Receptor Type-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 470 0.25 Binding ≤ 10μM
    AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.32 Binding ≤ 10μM
    AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.30 Binding ≤ 10μM
    ANKK1-1-E Ankyrin Repeat And Protein Kinase Domain-containing Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 270 0.26 Binding ≤ 10μM
    AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 22 0.31 Binding ≤ 10μM
    AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.31 Binding ≤ 10μM
    AURKC-1-E Serine/threonine-protein Kinase Aurora-C (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.31 Binding ≤ 10μM
    AVR2B-1-E Activin Receptor Type-2B (cluster #1 Of 1), Eukaryotic Eukaryotes 4600 0.21 Binding ≤ 10μM
    BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.31 Binding ≤ 10μM
    BMP2K-1-E BMP-2-inducible Protein Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    BMR1A-1-E Bone Morphogenetic Protein Receptor Type-1A (cluster #1 Of 1), Eukaryotic Eukaryotes 3700 0.22 Binding ≤ 10μM
    BMX-1-E Tyrosine-protein Kinase BMX (cluster #1 Of 1), Eukaryotic Eukaryotes 410 0.26 Binding ≤ 10μM
    BRSK1-1-E BR Serine/threonine-protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.30 Binding ≤ 10μM
    BRSK2-1-E BR Serine/threonine-protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    BTK-1-E Tyrosine-protein Kinase BTK (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.25 Binding ≤ 10μM
    CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
    CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
    CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    CDK14-1-E Serine/threonine-protein Kinase PFTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.27 Binding ≤ 10μM
    CDK16-1-E Serine/threonine-protein Kinase PCTAIRE-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.30 Binding ≤ 10μM
    CDK17-1-E Serine/threonine-protein Kinase PCTAIRE-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.28 Binding ≤ 10μM
    CDK18-1-E Serine/threonine-protein Kinase PCTAIRE-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 270 0.26 Binding ≤ 10μM
    CDK19-1-E Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.27 Binding ≤ 10μM
    CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    CDK3-1-E Cyclin-dependent Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
    CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 18 0.31 Binding ≤ 10μM
    CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 89 0.28 Binding ≤ 10μM
    CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 116 0.28 Binding ≤ 10μM
    CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
    CDK8-1-E Cell Division Protein Kinase 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.25 Binding ≤ 10μM
    CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.32 Binding ≤ 10μM
    CHK2-1-E Serine/threonine-protein Kinase Chk2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
    CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.30 Binding ≤ 10μM
    CLK2-1-E Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    CLK3-1-E Dual Specificity Protein Kinase CLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 910 0.24 Binding ≤ 10μM
    CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.32 Binding ≤ 10μM
    CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
    CSK-1-E Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.25 Binding ≤ 10μM
    CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 7620 0.20 Binding ≤ 10μM
    CSK22-1-E Casein Kinase II Alpha (prime) (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
    CSK2B-1-E Casein Kinase II Beta (cluster #1 Of 3), Eukaryotic Eukaryotes 7000 0.21 Binding ≤ 10μM
    CTRO-1-E Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.26 Binding ≤ 10μM
    DAPK1-1-E Death-associated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    DAPK2-1-E Death-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    DAPK3-1-E Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
    DCLK1-1-E Serine/threonine-protein Kinase DCLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.28 Binding ≤ 10μM
    DCLK2-1-E Serine/threonine-protein Kinase DCLK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 73 0.29 Binding ≤ 10μM
    DCLK3-1-E Serine/threonine-protein Kinase DCLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.31 Binding ≤ 10μM
    DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.31 Binding ≤ 10μM
    DDR2-1-E Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.30 Binding ≤ 10μM
    DMPK-1-E Myotonin-protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    DYR1B-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.30 Binding ≤ 10μM
    E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.28 Binding ≤ 10μM
    E2AK2-1-E Interferon-induced, Double-stranded RNA-activated Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 360 0.26 Binding ≤ 10μM
    E2AK4-1-E Eukaryotic Translation Initiation Factor 2-alpha Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.31 Binding ≤ 10μM
    EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 96 0.28 Binding ≤ 10μM
    EPHA1-1-E Ephrin Type-A Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.26 Binding ≤ 10μM
    EPHA2-1-E Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 870 0.24 Binding ≤ 10μM
    EPHA3-1-E Ephrin Type-A Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.29 Binding ≤ 10μM
    EPHA4-1-E Ephrin Type-A Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.25 Binding ≤ 10μM
    EPHA5-1-E Ephrin Type-A Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 95 0.28 Binding ≤ 10μM
    EPHA6-1-E Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.26 Binding ≤ 10μM
    EPHA7-1-E Ephrin Type-A Receptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 690 0.25 Binding ≤ 10μM
    EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.26 Binding ≤ 10μM
    EPHB1-1-E Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.25 Binding ≤ 10μM
    EPHB2-1-E Ephrin Type-B Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.23 Binding ≤ 10μM
    EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 233 0.27 Binding ≤ 10μM
    ERBB4-1-E Receptor Protein-tyrosine Kinase ErbB-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 282 0.26 Binding ≤ 10μM
    FAK1-1-E Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 68 0.29 Binding ≤ 10μM
    FAK2-1-E Protein-tyrosine Kinase 2-beta (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    FER-1-E Tyrosine-protein Kinase FER (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.30 Binding ≤ 10μM
    FES-1-E Tyrosine-protein Kinase FES (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.31 Binding ≤ 10μM
    FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.28 Binding ≤ 10μM
    FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.26 Binding ≤ 10μM
    FGFR3-1-E Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 88 0.28 Binding ≤ 10μM
    FGFR4-1-E Fibroblast Growth Factor Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.26 Binding ≤ 10μM
    FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.30 Binding ≤ 10μM
    FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.29 Binding ≤ 10μM
    FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 83 0.28 Binding ≤ 10μM
    GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 68 0.29 Binding ≤ 10μM
    GSK3A-1-E Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 140 0.27 Binding ≤ 10μM
    GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 89 0.28 Binding ≤ 10μM
    HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
    HIPK1-1-E Homeodomain-interacting Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2639 0.22 Binding ≤ 10μM
    IGF1R-1-E Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 35 0.30 Binding ≤ 10μM
    IKKA-2-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 39 0.30 Binding ≤ 10μM
    IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 771 0.24 Binding ≤ 10μM
    IKKE-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Epsilon Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.27 Binding ≤ 10μM
    INSRR-1-E Insulin Receptor-related Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.28 Binding ≤ 10μM
    IRAK3-1-E Interleukin-1 Receptor-associated Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Binding ≤ 10μM
    IRAK4-1-E Interleukin-1 Receptor-associated Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.30 Binding ≤ 10μM
    ITK-1-E Tyrosine-protein Kinase ITK/TSK (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.31 Binding ≤ 10μM
    JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    KAP2-1-E CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.28 Binding ≤ 10μM
    KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 27 0.30 Binding ≤ 10μM
    KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.28 Binding ≤ 10μM
    KC1A-1-E Casein Kinase I Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
    KC1AL-1-E Casein Kinase I Isoform Alpha-like (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.26 Binding ≤ 10μM
    KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
    KC1E-1-E Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
    KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
    KC1G2-1-E Casein Kinase I Gamma 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.24 Binding ≤ 10μM
    KCC1A-1-E CaM Kinase I Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
    KCC1D-1-E CaM Kinase I Delta (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
    KCC1G-1-E CaM Kinase I Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.29 Binding ≤ 10μM
    KCC2A-1-E CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    KCC2B-1-E CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    KCC2D-1-E CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    KCC2G-1-E CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    KCC4-1-E CaM Kinase IV (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.30 Binding ≤ 10μM
    KGP1-1-E CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.30 Binding ≤ 10μM
    KGP2-1-E CGMP-dependent Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.31 Binding ≤ 10μM
    KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.32 Binding ≤ 10μM
    KKCC1-1-E CaM-kinase Kinase Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    KKCC2-1-E CaM-kinase Kinase Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    KPB1-1-E Phosphorylase Kinase Alpha M Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    KPB2-1-E Phosphorylase Kinase Alpha L Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    KPBB-1-E Phosphorylase Kinase Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.32 Binding ≤ 10μM
    KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    KPCD1-1-E Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    KPCD2-1-E Serine/threonine-protein Kinase D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.29 Binding ≤ 10μM
    KPCD3-1-E Protein Kinase C Nu (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.32 Binding ≤ 10μM
    KPCI-1-E Protein Kinase C Iota (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 9 0.32 Binding ≤ 10μM
    KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.32 Binding ≤ 10μM
    KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    KS6A2-1-E Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.32 Binding ≤ 10μM
    KS6A3-1-E Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 69 0.29 Binding ≤ 10μM
    KS6A4-1-E Ribosomal Protein S6 Kinase Alpha 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 890 0.24 Binding ≤ 10μM
    KS6A6-1-E Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    KS6B1-1-E Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    KS6B2-1-E Ribosomal Protein S6 Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    KSYK-1-E Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
    LATS1-1-E Serine/threonine-protein Kinase LATS1 (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.30 Binding ≤ 10μM
    LATS2-1-E Serine/threonine-protein Kinase LATS2 (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.31 Binding ≤ 10μM
    LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    LIMK1-1-E LIM Domain Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 690 0.25 Binding ≤ 10μM
    LIMK2-1-E LIM Domain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 9200 0.20 Binding ≤ 10μM
    LTK-1-E Leukocyte Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.30 Binding ≤ 10μM
    LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
    M3K10-1-E Mitogen-activated Protein Kinase Kinase Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.29 Binding ≤ 10μM
    M3K11-1-E Mitogen-activated Protein Kinase Kinase Kinase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
    M3K14-1-E Mitogen-activated Protein Kinase Kinase Kinase 14 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.23 Binding ≤ 10μM
    M3K4-1-E Mitogen-activated Protein Kinase Kinase Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.23 Binding ≤ 10μM
    M3K5-1-E Mitogen-activated Protein Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.30 Binding ≤ 10μM
    M3K7-1-E Mitogen-activated Protein Kinase Kinase Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.30 Binding ≤ 10μM
    M3K9-1-E Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.32 Binding ≤ 10μM
    M4K1-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    M4K3-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    M4K4-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 24 0.30 Binding ≤ 10μM
    M4K5-1-E Mitogen-activated Protein Kinase Kinase Kinase Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.30 Binding ≤ 10μM
    MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 880 0.24 Binding ≤ 10μM
    MARK1-1-E Serine/threonine-protein Kinase MARK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    MARK2-1-E MAP/microtubule Affinity-regulating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    MARK3-1-E Serine/threonine-protein Kinase C-TAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    MARK4-1-E MAP/microtubule Affinity-regulating Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    MELK-1-E Maternal Embryonic Leucine Zipper Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.30 Binding ≤ 10μM
    MERTK-1-E Proto-oncogene Tyrosine-protein Kinase MER (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.27 Binding ≤ 10μM
    MINK1-1-E Misshapen-like Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7300 0.21 Binding ≤ 10μM
    MK03-1-E MAP Kinase ERK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8400 0.20 Binding ≤ 10μM
    MK07-1-E Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
    MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 520 0.25 Binding ≤ 10μM
    MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.24 Binding ≤ 10μM
    MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 340 0.26 Binding ≤ 10μM
    MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.24 Binding ≤ 10μM
    MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 92 0.28 Binding ≤ 10μM
    MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.24 Binding ≤ 10μM
    MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.24 Binding ≤ 10μM
    MK15-1-E Mitogen-activated Protein Kinase 15 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.30 Binding ≤ 10μM
    MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.27 Binding ≤ 10μM
    MKNK2-1-E MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.31 Binding ≤ 10μM
    MP2K1-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 670 0.25 Binding ≤ 10μM
    MP2K2-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.30 Binding ≤ 10μM
    MP2K3-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.33 Binding ≤ 10μM
    MP2K4-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.29 Binding ≤ 10μM
    MP2K6-1-E Dual Specificity Mitogen-activated Protein Kinase Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    MRCKA-1-E Serine/threonine-protein Kinase MRCK-A (cluster #1 Of 1), Eukaryotic Eukaryotes 57 0.29 Binding ≤ 10μM
    MRCKB-1-E Serine/threonine-protein Kinase MRCK Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.30 Binding ≤ 10μM
    MRCKG-1-E Serine/threonine-protein Kinase MRCK Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.30 Binding ≤ 10μM
    MST4-1-E Serine/threonine-protein Kinase MST4 (cluster #1 Of 1), Eukaryotic Eukaryotes 140 0.27 Binding ≤ 10μM
    MUSK-1-E Muscle, Skeletal Receptor Tyrosine Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 86 0.28 Binding ≤ 10μM
    MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
    MYLK2-1-E Myosin Light Chain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 61 0.29 Binding ≤ 10μM
    MYLK4-1-E Myosin Light Chain Kinase Family Member 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 470 0.25 Binding ≤ 10μM
    MYO3A-1-E Myosin IIIA (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.25 Binding ≤ 10μM
    MYO3B-1-E Myosin-IIIB (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.26 Binding ≤ 10μM
    NEK1-1-E Serine/threonine-protein Kinase Nek1 (cluster #1 Of 1), Eukaryotic Eukaryotes 860 0.24 Binding ≤ 10μM
    NEK2-1-E Serine/threonine-protein Kinase NEK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.24 Binding ≤ 10μM
    NEK5-1-E Serine/threonine-protein Kinase Nek5 (cluster #1 Of 1), Eukaryotic Eukaryotes 810 0.24 Binding ≤ 10μM
    NEK7-1-E Serine/threonine-protein Kinase NEK7 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.21 Binding ≤ 10μM
    NEK9-1-E Serine/threonine-protein Kinase NEK9 (cluster #1 Of 1), Eukaryotic Eukaryotes 6700 0.21 Binding ≤ 10μM
    NLK-1-E Serine/threonine Protein Kinase NLK (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.27 Binding ≤ 10μM
    NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    NTRK2-1-E Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    NTRK3-1-E NT-3 Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.31 Binding ≤ 10μM
    NUAK1-1-E NUAK Family SNF1-like Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
    NUAK2-1-E NUAK Family SNF1-like Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    P90584-2-E Protein Kinase Pfmrk (cluster #2 Of 2), Eukaryotic Eukaryotes 4000 0.22 Binding ≤ 10μM
    PAK1-1-E Serine/threonine-protein Kinase PAK 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
    PAK2-1-E Serine/threonine-protein Kinase PAK 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    PAK3-1-E Serine/threonine-protein Kinase PAK 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
    PAK4-1-E Serine/threonine-protein Kinase PAK 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    PAK6-1-E Serine/threonine-protein Kinase PAK6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    PAK7-1-E Serine/threonine-protein Kinase PAK7 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    PDPK1-1-E 3-phosphoinositide Dependent Protein Kinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
    PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
    PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    PHKG1-1-E Phosphorylase Kinase Gamma Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    PHKG2-1-E Phosphorylase Kinase Gamma Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    PI42B-1-E Phosphatidylinositol-5-phosphate 4-kinase Type-2 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.28 Binding ≤ 10μM
    PI51A-1-E Phosphatidylinositol-4-phosphate 5-kinase Type-1 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.29 Binding ≤ 10μM
    PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
    PIM2-1-E Serine/threonine-protein Kinase PIM2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
    PIM3-1-E Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    PKN1-1-E Protein Kinase N1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    PKN2-1-E Protein Kinase N2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    PLK1-1-E Serine/threonine-protein Kinase PLK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.27 Binding ≤ 10μM
    PLK2-1-E Serine/threonine-protein Kinase PLK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 197 0.27 Binding ≤ 10μM
    PLK3-1-E Serine/threonine-protein Kinase PLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 910 0.24 Binding ≤ 10μM
    PLK4-1-E Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    PRKX-1-E Serine/threonine-protein Kinase PRKX (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Binding ≤ 10μM
    PTK6-1-E Tyrosine-protein Kinase BRK (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.23 Binding ≤ 10μM
    Q95J97-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.28 Binding ≤ 10μM
    RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.30 Binding ≤ 10μM
    RIOK1-1-E Serine/threonine-protein Kinase RIO1 (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.28 Binding ≤ 10μM
    RIOK3-1-E Serine/threonine-protein Kinase RIO3 (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.28 Binding ≤ 10μM
    RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5200 0.21 Binding ≤ 10μM
    ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    ROS1-1-E Proto-oncogene Tyrosine-protein Kinase ROS (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.30 Binding ≤ 10μM
    SIK1-1-E Serine/threonine-protein Kinase SIK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
    SIK2-1-E Serine/threonine-protein Kinase SIK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
    SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 86 0.28 Binding ≤ 10μM
    SRMS-1-E Tyrosine-protein Kinase Srms (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.25 Binding ≤ 10μM
    SRPK1-1-E Serine/threonine-protein Kinase SRPK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    SRPK2-1-E Serine/threonine-protein Kinase SRPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 67 0.29 Binding ≤ 10μM
    ST17A-1-E Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.31 Binding ≤ 10μM
    ST17B-1-E Serine/threonine-protein Kinase 17B (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.30 Binding ≤ 10μM
    ST32B-1-E Serine/threonine-protein Kinase 32B (cluster #1 Of 1), Eukaryotic Eukaryotes 98 0.28 Binding ≤ 10μM
    ST32C-1-E Serine/threonine-protein Kinase 32C (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.26 Binding ≤ 10μM
    ST38L-1-E Serine/threonine-protein Kinase 38-like (cluster #1 Of 2), Eukaryotic Eukaryotes 77 0.28 Binding ≤ 10μM
    STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    STK11-1-E Serine/threonine-protein Kinase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 61 0.29 Binding ≤ 10μM
    STK16-1-E Serine/threonine-protein Kinase 16 (cluster #1 Of 1), Eukaryotic Eukaryotes 270 0.26 Binding ≤ 10μM
    STK24-1-E Serine/threonine-protein Kinase 24 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.28 Binding ≤ 10μM
    STK25-1-E Serine/threonine-protein Kinase 25 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.28 Binding ≤ 10μM
    STK3-1-E Serine/threonine-protein Kinase MST2 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    STK33-1-E Serine/threonine-protein Kinase 33 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
    STK36-1-E Serine/threonine-protein Kinase 36 (cluster #1 Of 1), Eukaryotic Eukaryotes 6700 0.21 Binding ≤ 10μM
    STK4-1-E Serine/threonine-protein Kinase MST1 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    SYK-1-E Lysyl-tRNA Synthetase (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.32 Binding ≤ 10μM
    TAB1-1-E Mitogen-activated Protein Kinase Kinase Kinase 7-interacting Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.30 Binding ≤ 10μM
    TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 770 0.24 Binding ≤ 10μM
    TEC-1-E Tyrosine-protein Kinase TEC (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.24 Binding ≤ 10μM
    TESK1-1-E Dual Specificity Testis-specific Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.26 Binding ≤ 10μM
    TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.23 Binding ≤ 10μM
    TIE1-1-E Tyrosine-protein Kinase Receptor Tie-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.29 Binding ≤ 10μM
    TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 52 0.29 Binding ≤ 10μM
    TLK1-1-E Serine/threonine-protein Kinase Tousled-like 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.30 Binding ≤ 10μM
    TLK2-1-E Serine/threonine-protein Kinase Tousled-like 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.31 Binding ≤ 10μM
    TNI3K-1-E Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.24 Binding ≤ 10μM
    TNIK-1-E TRAF2- And NCK-interacting Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
    TNK1-1-E Non-receptor Tyrosine-protein Kinase TNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    TSSK1-1-E Testis-specific Serine/threonine-protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.30 Binding ≤ 10μM
    TTK-1-E Dual Specificity Protein Kinase TTK (cluster #1 Of 2), Eukaryotic Eukaryotes 61 0.29 Binding ≤ 10μM
    TXK-1-E Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.27 Binding ≤ 10μM
    TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.29 Binding ≤ 10μM
    TYRO3-1-E Tyrosine-protein Kinase Receptor TYRO3 (cluster #1 Of 1), Eukaryotic Eukaryotes 49 0.29 Binding ≤ 10μM
    UFO-1-E Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
    ULK3-1-E Serine/threonine-protein Kinase ULK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
    VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.31 Binding ≤ 10μM
    VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.28 Binding ≤ 10μM
    VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.31 Binding ≤ 10μM
    WEE1-1-E Serine/threonine-protein Kinase WEE1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
    YES-1-E Tyrosine-protein Kinase YES (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.29 Binding ≤ 10μM
    ZAP70-1-E Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic Eukaryotes 53 0.29 Binding ≤ 10μM
    AKT1-1-E Serine/threonine-protein Kinase AKT (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.25 Functional ≤ 10μM
    KPCB-1-E Protein Kinase C Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.28 Functional ≤ 10μM
    Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 10 0.32 Binding ≤ 10μM
    Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 59 0.29 Binding ≤ 10μM
    Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 16 0.31 Functional ≤ 10μM
    Z100201-1-O Splenocytes (Spleen Cells) (cluster #1 Of 1), Other Other 400 0.26 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 190 0.27 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 7500 0.20 Functional ≤ 10μM
    Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 9 0.32 Functional ≤ 10μM
    Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3 0.34 Functional ≤ 10μM
    Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 1 0.36 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 50 0.29 Functional ≤ 10μM
    Z80800-1-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #1 Of 2), Other Other 370 0.26 Functional ≤ 10μM
    Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 6 0.33 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 77 0.28 Functional ≤ 10μM
    Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 4 0.34 Functional ≤ 10μM
    Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 71 0.29 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), 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) 3.89 8.49 -39.52 3 7 1 74 467.549 2 ↓
    Hi High (pH 8-9.5) 3.89 8.85 -16.32 2 7 0 69 466.541 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3R,7aR)-5'-methyl-6-[(3,4,5-trimethoxyphenyl)methyl]spiro[1,7a-dihydroimidazo[1,5-c]thiazole-3,3'-i (3R,7aR)-5'-methyl-6-[(3,4,5-tri…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80214-1-O M14 (Melanoma Cells) (cluster #1 Of 3), Other Other 2400 0.24 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 2040 0.24 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) 1.88 7.11 -19.04 1 9 0 97 469.519 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (S)-N-[1-(4-Cyclopropylmethyl-3,4-dihydro-2H-benzo[1,4]oxazin-6-yl)-ethyl]-3-(2-fluoro-phenyl)acrylamide (S)-N-[1-(4-Cyclopropylmethyl-3,…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.36 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 60 0.36 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.48 9.59 -15.09 1 4 0 42 380.463 6 ↓

    Analogs

    28564671
    28564671

    Draw Identity 99% 90% 80% 70%

    Popular Name: NPS-2143 NPS-2143

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4300 0.26 Binding ≤ 10μM
    CASR-1-E Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.36 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3000 0.27 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 200 0.32 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.32 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
    CASR-1-E Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.30 Functional ≤ 10μM
    CP2D6-2-E Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic Eukaryotes 45 0.35 ADME/T ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 80 0.34 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.27 -0.48 -57.12 3 4 1 69 409.937 8 ↓
    Hi High (pH 8-9.5) 3.08 7.44 -94.67 7 7 2 113 432.572 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-(aminosulfonyl)phenyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide N-[4-(aminosulfonyl)phenyl]-2-(4…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80700-1-O Beta-TC6 (Pancreatic Insulinoma Cells) (cluster #1 Of 1), Other Other 820 0.27 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1300 0.27 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) 3.77 5.34 -18.27 3 10 0 154 443.437 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: SR-973 SR-973

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.31 Binding ≤ 10μM
    MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 21 0.28 Binding ≤ 10μM
    MMP10-1-E Matrix Metalloproteinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.25 Binding ≤ 10μM
    MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
    MMP14-1-E Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.22 Binding ≤ 10μM
    MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
    MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 660 0.23 Binding ≤ 10μM
    MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.31 Binding ≤ 10μM
    A4-1-E Beta Amyloid A4 Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.25 Functional ≤ 10μM
    Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 200 0.25 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 500 0.23 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.41 12.04 -28.44 3 8 0 108 523.674 12 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-(3-acetoxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phena 4-(3-acetoxy-4,4,10,13,14-pentam…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.26 Binding ≤ 10μM
    DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3950 0.22 Binding ≤ 10μM
    GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2090 0.23 Functional ≤ 10μM
    Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 2090 0.23 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.45 4.91 -53.26 0 6 -1 100 485.641 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[4-[3-(2-pyridyl)prop-2-enoyl]phenyl]furan-2-carboxamide N-[4-[3-(2-pyridyl)prop-2-enoyl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 9900 0.29 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 9800 0.29 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.61 0.98 -12.61 1 5 0 72 318.332 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[[2-indan-5-yloxy-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]-3-phenyl-propan-1-ol (2S)-2-[[2-indan-5-yloxy-9-[(4-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ARF1-1-E ADP-ribosylation Factor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.20 Binding ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 500 0.21 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 7.72 16.69 -18.72 2 7 0 85 567.693 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008292 DNC008292

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.62 Binding ≤ 10μM
    CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
    CDK2-5-E Cyclin-dependent Kinase 2 (cluster #5 Of 5), Eukaryotic Eukaryotes 11 0.62 Binding ≤ 10μM
    CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
    DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 29 0.59 Binding ≤ 10μM
    Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 170 0.53 Binding ≤ 10μM
    Z80140-1-O GBM (cluster #1 Of 1), Other Other 140 0.53 Functional ≤ 10μM
    Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other Other 63 0.56 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 240 0.51 Functional ≤ 10μM
    Z81186-2-O LS174T (Colon Adencocarcinoma Cells) (cluster #2 Of 2), Other Other 130 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) 0.72 4.85 -14.34 3 6 0 90 241.254 2 ↓
    Mid Mid (pH 6-8) 0.72 5.12 -39.43 4 6 1 91 242.262 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008290 DNC008290

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
    CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
    CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
    CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
    DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 37 0.52 Binding ≤ 10μM
    Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 3 0.60 Binding ≤ 10μM
    Z80140-1-O GBM (cluster #1 Of 1), Other Other 80 0.50 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 85 0.49 Functional ≤ 10μM
    Z81186-2-O LS174T (Colon Adencocarcinoma Cells) (cluster #2 Of 2), Other Other 47 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) 1.60 6.73 -13.97 3 6 0 90 269.308 4 ↓
    Mid Mid (pH 6-8) 1.60 7 -39.58 4 6 1 91 270.316 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Astemizole Astemizole

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.26 Binding ≤ 10μM
    FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
    HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 8220 0.21 Binding ≤ 10μM
    PGTB1-1-E Geranylgeranyl Transferase Type I Beta Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.26 Binding ≤ 10μM
    SSR5-1-E Somatostatin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 4070 0.22 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.37 Functional ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.27 Functional ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.24 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3300 0.23 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 734 0.25 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 8000 0.21 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 6500 0.21 Functional ≤ 10μM
    Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.33 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1 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) 5.71 17.29 -53.86 2 5 1 44 459.589 8 ↓
    Mid Mid (pH 6-8) 5.71 17.71 -105.8 3 5 2 45 460.597 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DNC008020 DNC008020

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 58 0.68 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.68 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 58 0.68 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 8.08 -36.58 2 2 1 20 203.309 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Amino-6-(2-(cyclopropylmethoxy)-6-hydroxyphenyl)-4-(piperidin-4-yl)nicotinonitrile hydrochloride 2-Amino-6-(2-(cyclopropylmethoxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    IKKA-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.34 Binding ≤ 10μM
    IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 96 0.36 Functional ≤ 10μM
    Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 40 0.38 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 130 0.36 Functional ≤ 10μM
    Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 30 0.39 Functional ≤ 10μM
    Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 147 0.35 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) 2.47 6.53 -49.9 5 6 1 109 365.457 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: USAN) USAN)

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 430 0.42 Functional ≤ 10μM
    Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 8 0.54 Functional ≤ 10μM
    Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 16 0.52 Functional ≤ 10μM
    Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 3800 0.36 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.65 -3.03 -9.4 2 5 0 75 313.781 4 ↓

    Analogs

    3916310
    3916310

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5'S)-5'-hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethyl-spiro[cyclopropane-1,6'-indene]-4'-one (5'S)-5'-hydroxy-1'-(hydroxymeth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PTGR1-1-E NADP-dependent Leukotriene B4 12-hydroxydehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 1420 0.45 Functional ≤ 10μM
    Z80936-2-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #2 Of 4), Other Other 1420 0.45 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.36 -1.79 -12.52 2 3 0 58 246.306 1 ↓

    Analogs

    8700325
    8700325

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1S,2R,5R)-5-[(1S)-1-hydroxy-2-methyl-propyl]-2-methyl-7-oxa-4-azabicyclo[3.2.0]heptane-3,6-dione (1S,2R,5R)-5-[(1S)-1-hydroxy-2-m…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 57 0.68 Functional ≤ 10μM
    Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 3300 0.51 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1600 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) 0.27 -0.46 -9.32 2 5 0 76 213.233 2 ↓

    Analogs

    4531803
    4531803

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-dimethylamino-N-[4-[(E)-3-(2-pyridyl)prop-2-enoyl]phenyl]acetamide 2-dimethylamino-N-[4-[(E)-3-(2-p…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 8400 0.31 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 8200 0.31 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.04 8.23 -49.58 2 5 1 63 310.377 6 ↓
    Hi High (pH 8-9.5) 2.04 5.75 -17.13 1 5 0 62 309.369 6 ↓

    Analogs

    37018745
    37018745
    37019124
    37019124
    37092268
    37092268
    37092281
    37092281

    Draw Identity 99% 90% 80% 70%

    Popular Name: Retigabine Retigabine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.41 Binding ≤ 10μM
    KCNQ3-1-E Voltage-gated Potassium Channel Subunit Kv7.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.41 Binding ≤ 10μM
    KCNQ2-1-E Voltage-gated Potassium Channel Subunit Kv7.2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.37 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1300 0.37 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.08 -2.41 -8.57 4 5 0 76 303.337 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BUFOTENINE BUFOTENINE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 259 0.61 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 910 0.56 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 380 0.60 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 380 0.60 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.67 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.55 Functional ≤ 10μM
    Z50597-10-O Rattus Norvegicus (cluster #10 Of 12), Other Other 6295 0.49 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1200 0.55 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.79 4.46 -39.29 3 3 1 40 205.281 3 ↓

    Analogs

    402718
    402718
    3871566
    3871566
    3871567
    3871567
    3871569
    3871569

    Draw Identity 99% 90% 80% 70%

    Popular Name: ANISOMYCIN ANISOMYCIN

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    And 5 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 4600 0.39 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 20 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) 1.22 3.11 -48.22 3 5 1 72 266.317 5 ↓
    Hi High (pH 8-9.5) 1.22 1.73 -11.13 2 5 0 68 265.309 5 ↓

    Analogs

    10451481
    10451481

    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
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 9700 0.24 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.14 9.7 -12.96 1 5 0 66 412.555 9 ↓

    Analogs

    10451488
    10451488

    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
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 5000 0.26 Functional ≤ 10μM
    Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9000 0.24 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.61 10.03 -13.01 1 5 0 66 416.587 9 ↓

    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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    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

    896621
    896621

    Draw Identity 99% 90% 80% 70%

    Popular Name: MAZINDOL MAZINDOL

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 7 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.54 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.51 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 248 0.46 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.58 Functional ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.52 Functional ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.49 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 94 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) 2.52 -3.46 -30.23 2 3 1 37 285.754 1 ↓

    Analogs

    440
    440

    Draw Identity 99% 90% 80% 70%

    Popular Name: MAZINDOL MAZINDOL

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 7 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.54 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 45 0.51 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 248 0.46 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.58 Functional ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.52 Functional ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.49 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 94 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) 2.52 -3.44 -30.32 2 3 1 37 285.754 1 ↓

    Analogs

    602228
    602228
    34537110
    34537110

    Draw Identity 99% 90% 80% 70%

    Popular Name: Raloxifene hydrochloride Raloxifene hydrochloride

    Find On: PubMed — Wikipedia — Google

    Vendors

    And 38 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT2B-4-E Serotonin 2b (5-HT2b) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 69 0.29 Binding ≤ 10μM
    EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.33 Binding ≤ 10μM
    PLD1-1-E Phospholipase D1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8500 0.21 Binding ≤ 10μM
    PLD2-1-E Phospholipase D2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
    SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
    ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.35 Functional ≤ 10μM
    ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.34 Functional ≤ 10μM
    ADO-1-E Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.25 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 9900 0.21 ADME/T ≤ 10μM
    ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 66 0.30 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.23 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 10000 0.21 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 2000 0.23 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5 0.34 Functional ≤ 10μM
    Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 3 0.35 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 4 0.35 Functional ≤ 10μM
    Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 23 0.31 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.22 10.88 -44.71 3 5 1 71 474.602 7 ↓
    Hi High (pH 8-9.5) 6.22 8.67 -11.05 2 5 0 70 473.594 7 ↓

    Parameters Provided:

    annotation.name = Z80936
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z80936' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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    Embed Link to Results

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