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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: AC42 AC42

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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 280 0.42 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT4R-1-E Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    AA1R-3-E Adenosine A1 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    ACM1-2-E Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 980 0.38 Binding ≤ 10μM
    ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 2800 0.35 Binding ≤ 10μM
    ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 1400 0.37 Binding ≤ 10μM
    ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 4500 0.34 Binding ≤ 10μM
    ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 18 0.49 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 65 0.46 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
    ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 530 0.40 Binding ≤ 10μM
    ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 840 0.39 Binding ≤ 10μM
    ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 610 0.40 Binding ≤ 10μM
    HRH2-3-E Histamine H2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    HRH3-3-E Histamine H3 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    MT3-1-E Metallothionein-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    NPY1R-2-E Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    NTR1-1-E Neurotensin Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    SC5A7-2-E High Affinity Choline Transporter 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1000 0.38 Binding ≤ 10μM
    ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 3), Eukaryotic Eukaryotes 150 0.43 Functional ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 77 0.45 Binding ≤ 10μM
    Z104283-2-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #2 Of 4), Other Other 1000 0.38 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) 5.33 2.67 -39.39 1 2 1 21 302.482 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ZM 336372 ZM 336372

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.32 Binding ≤ 10μM
    LCK-3-E Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic Eukaryotes 570 0.30 Binding ≤ 10μM
    MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
    RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.69 6.96 -15.54 3 6 0 82 389.455 5 ↓

    Analogs

    3978503
    3978503
    4534390
    4534390
    4544252
    4544252
    8681494
    8681494

    Draw Identity 99% 90% 80% 70%

    Popular Name: (-)-EPIGALLOCATECHIN GALLATE (-)-EPIGALLOCATECHIN GALLATE

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    6PGD-1-E 6-phosphogluconate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.26 Binding ≤ 10μM
    BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 234 0.28 Binding ≤ 10μM
    ERG1-3-E Squalene Monooxygenase (cluster #3 Of 3), Eukaryotic Eukaryotes 690 0.26 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6026 0.22 Binding ≤ 10μM
    MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2210 0.24 Binding ≤ 10μM
    MMP14-1-E Matrix Metalloproteinase 14 (cluster #1 Of 3), Eukaryotic Eukaryotes 6800 0.22 Binding ≤ 10μM
    MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 9600 0.21 Binding ≤ 10μM
    Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
    Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.28 Binding ≤ 10μM
    Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.27 Binding ≤ 10μM
    G6PD-1-F Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Fungal Fungi 250 0.28 Binding ≤ 10μM
    Z50142-1-O Influenza A Virus (A/PR/8/34(H1N1)) (cluster #1 Of 2), Other Other 391 0.27 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9900 0.21 Functional ≤ 10μM
    Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 9400 0.21 Functional ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 730 0.26 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.25 -6.71 -20.66 8 11 0 197 458.375 4 ↓
    Hi High (pH 8-9.5) 2.25 -5.81 -60.24 7 11 -1 200 457.367 4 ↓
    Hi High (pH 8-9.5) 2.25 -5.67 -56.02 7 11 -1 200 457.367 4 ↓

    Analogs

    36190772
    36190772
    37842070
    37842070
    37842383
    37842383
    41684837
    41684837
    41684838
    41684838

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-benzylpiperazino)(1H-indol-3-yl)methanone (4-benzylpiperazino)(1H-indol-3-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 4740 0.31 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.35 7.68 -14.35 1 4 0 39 319.408 3 ↓

    Analogs

    24398
    24398

    Draw Identity 99% 90% 80% 70%

    Popular Name: Piperazine, 1-(1H-indol-5-ylcarbonyl)-4-(phenylmethyl)- Piperazine, 1-(1H-indol-5-ylcarb…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 4360 0.31 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.39 7.41 -13.21 1 4 0 39 319.408 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: EO1428 EO1428

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 39 0.41 Binding ≤ 10μM
    MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.40 Functional ≤ 10μM
    MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.40 Functional ≤ 10μM
    MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.40 Functional ≤ 10μM
    MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.40 Functional ≤ 10μM
    Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 5 0.46 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 6.61 -1.21 -7.85 3 3 0 55 415.718 4 ↓

    Analogs

    4534390
    4534390
    4544252
    4544252
    8681494
    8681494
    3870415
    3870415

    Draw Identity 99% 90% 80% 70%

    Popular Name: (-)-Epicatechin gallate (-)-Epicatechin gallate

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    6PGD-1-E 6-phosphogluconate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.29 Binding ≤ 10μM
    BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 229 0.29 Binding ≤ 10μM
    MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.22 Binding ≤ 10μM
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1470 0.26 Binding ≤ 10μM
    Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.28 Binding ≤ 10μM
    Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.26 Binding ≤ 10μM
    Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.28 Binding ≤ 10μM
    FABI-1-B Enoyl-[acyl-carrier-protein] Reductase (cluster #1 Of 2), Bacterial Bacteria 10000 0.22 Binding ≤ 10μM
    G6PD-1-F Glucose-6-phosphate 1-dehydrogenase (cluster #1 Of 1), Fungal Fungi 180 0.30 Binding ≤ 10μM
    Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 760 0.27 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.54 -4.55 -20.07 7 10 0 177 442.376 4 ↓
    Hi High (pH 8-9.5) 2.54 -3.63 -57.28 6 10 -1 180 441.368 4 ↓
    Hi High (pH 8-9.5) 2.54 -3.53 -54.34 6 10 -1 180 441.368 4 ↓

    Analogs

    26479534
    26479534
    34448840
    34448840
    34956923
    34956923
    39381945
    39381945

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,4-Dihydro-2(1H)-quinolinone 3,4-Dihydro-2(1H)-quinolinone

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 1 1.15 Binding ≤ 10μM
    MK12-1-E MAP Kinase P38 Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 1 1.15 Binding ≤ 10μM
    MK13-1-E MAP Kinase P38 Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 1 1.15 Binding ≤ 10μM
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1 1.15 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) 1.63 3.68 -6.68 1 2 0 29 147.177 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Piperazine, 1-(1H-indol-6-ylcarbonyl)-4-(phenylmethyl)- Piperazine, 1-(1H-indol-6-ylcarb…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 5520 0.31 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.39 7.47 -12.56 1 4 0 39 319.408 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide N~3~-cyclopropyl-N~4~'-(cyclopro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HSPB1-1-E Heat Shock Protein Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 53 0.39 Binding ≤ 10μM
    MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.41 Binding ≤ 10μM
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4400 0.29 ADME/T ≤ 10μM
    Z100081-4-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #4 Of 4), Other Other 250 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) 3.73 -1.95 -15.97 2 4 0 58 348.446 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide N'-(6-aminopyridin-3-yl)-N-(2-cy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.37 Binding ≤ 10μM
    LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 1900 0.30 Binding ≤ 10μM
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 998 0.31 Binding ≤ 10μM
    SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
    Z102289-1-O Plasma (cluster #1 Of 1), Other Other 26 0.39 Functional ≤ 10μM
    Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 290 0.34 Functional ≤ 10μM
    Z80577-1-O UT7 (cluster #1 Of 1), Other Other 23 0.40 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) 3.21 6.7 -12.63 4 6 0 97 366.465 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.47 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.20 3.96 -10.3 4 5 0 84 324.167 3 ↓
    Hi High (pH 8-9.5) 3.02 -1.06 -34.24 3 5 -1 91 323.159 4 ↓

    Analogs

    36164828
    36164828
    36165847
    36165847
    36190774
    36190774
    37842008
    37842008
    37842076
    37842076

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-benzylpiperazin-1-yl)-(1H-indol-4-yl)methanone (4-benzylpiperazin-1-yl)-(1H-ind…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1540 0.34 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.37 7.5 -14.6 1 4 0 39 319.408 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-methoxybenzyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide N-(2-methoxybenzyl)-4-(2-methylb…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 316 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.48 -0.57 -17.66 2 5 0 71 348.402 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-cyclopentyl-4-(2,6-dichlorobenzoyl)-1H-pyrrole-2-carboxamide N-cyclopentyl-4-(2,6-dichloroben…

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    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 1995 0.35 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.33 -1.39 -18.2 2 4 0 61 351.233 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(2-furylmethyl)-4-(2-methylbenzoyl)-1H-pyrrole-2-carboxamide N-(2-furylmethyl)-4-(2-methylben…

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    Vendors

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
    MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 6310 0.32 Binding ≤ 10μM
    MK14-2-E MAP Kinase P38 Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 631 0.38 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.73 6.65 -16.85 2 5 0 75 308.337 5 ↓

    Parameters Provided:

    target.name = MK14-2-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'MK14-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=MK14-2-E&target.type=B10&filter.purchasability=purchasable

    Embed Link to Results

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