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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Dimethylaminobenzoic acid 4-Dimethylaminobenzoic acid

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 3940 0.63 Binding ≤ 10μM
    CAH2-13-E Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic Eukaryotes 3330 0.64 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 3940 0.63 Binding ≤ 10μM
    CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3330 0.64 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) 1.95 4.49 -53.36 0 3 -1 43 164.184 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE 4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 400 0.39 ADME/T ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 3000 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) 3.22 7.56 -45.01 1 4 -1 73 309.341 4 ↓
    Mid Mid (pH 6-8) 3.22 6.96 -17.09 2 4 0 71 310.349 4 ↓
    Mid Mid (pH 6-8) 3.22 6.34 -14.56 2 4 0 71 310.349 4 ↓

    Analogs

    3188038
    3188038

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,3-diphenyl-1H-indole-7-carboxylic acid 2,3-diphenyl-1H-indole-7-carboxy…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.37 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 550 0.37 Binding ≤ 1μM
    PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 550 0.37 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) 5.08 12.33 -52.43 1 3 -1 56 312.348 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: TCS PIM-1 1 TCS PIM-1 1

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    BIRC5-1-E Baculoviral IAP Repeat-containing Protein 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 5700 0.32 Binding ≤ 10μM
    PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.44 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 50 0.44 Binding ≤ 1μM
    BIRC5_HUMAN O15392 Baculoviral IAP Repeat-containing Protein 5, Human 5000 0.32 Binding ≤ 10μM
    PIM1_HUMAN P11309 Serine/threonine-protein Kinase PIM1, Human 50 0.44 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) 4.66 5.32 -48.47 1 4 -1 80 366.194 2 ↓
    Mid Mid (pH 6-8) 4.66 6.09 -120.19 0 4 -2 83 365.186 2 ↓
    Mid Mid (pH 6-8) 4.20 7.57 -36.94 1 4 -1 80 366.194 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID 2,5-DIPHENYLFURAN-3,4-DICARBOXYL…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.79 1.15 -156.52 0 5 -2 93 306.273 4 ↓

    Analogs

    35902488
    35902488

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(1-(2,6-Dichloro-3-fluorophenyl)ethoxy)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine 3-(1-(2,6-Dichloro-3-fluoropheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1159 0.28 Binding ≤ 10μM
    ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
    INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.29 Binding ≤ 10μM
    LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 2741 0.26 Binding ≤ 10μM
    MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.38 Binding ≤ 10μM
    MET-1-E Hepatocyte Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.36 Binding ≤ 10μM
    NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.29 Binding ≤ 10μM
    NTRK2-1-E Neurotrophic Tyrosine Kinase Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 399 0.30 Binding ≤ 10μM
    RON-1-E Macrophage-stimulating Protein Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
    TIE2-1-E Tyrosine-protein Kinase TIE-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 448 0.30 Binding ≤ 10μM
    UFO-1-E Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic Eukaryotes 294 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 1 0.42 Binding ≤ 1μM
    MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 18.3 0.36 Binding ≤ 1μM
    INSR_HUMAN P06213 Insulin Receptor, Human 102 0.33 Binding ≤ 1μM
    RON_MOUSE Q62190 Macrophage-stimulating Protein Receptor, Mouse 80 0.33 Binding ≤ 1μM
    RON_HUMAN Q04912 Macrophage-stimulating Protein Receptor, Human 300 0.30 Binding ≤ 1μM
    NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 1 0.42 Binding ≤ 1μM
    NTRK2_HUMAN Q16620 Neurotrophic Tyrosine Kinase Receptor Type 2, Human 2 0.41 Binding ≤ 1μM
    ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 24 0.36 Binding ≤ 1μM
    LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1 0.42 Binding ≤ 1μM
    UFO_HUMAN P30530 Tyrosine-protein Kinase Receptor UFO, Human 1 0.42 Binding ≤ 1μM
    TIE2_MOUSE Q02858 Tyrosine-protein Kinase TIE-2, Mouse 448 0.30 Binding ≤ 1μM
    TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 448 0.30 Binding ≤ 1μM
    ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 1 0.42 Binding ≤ 10μM
    MET_HUMAN P08581 Hepatocyte Growth Factor Receptor, Human 18.3 0.36 Binding ≤ 10μM
    INSR_HUMAN P06213 Insulin Receptor, Human 102 0.33 Binding ≤ 10μM
    RON_MOUSE Q62190 Macrophage-stimulating Protein Receptor, Mouse 80 0.33 Binding ≤ 10μM
    RON_HUMAN Q04912 Macrophage-stimulating Protein Receptor, Human 300 0.30 Binding ≤ 10μM
    NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 1 0.42 Binding ≤ 10μM
    NTRK2_HUMAN Q16620 Neurotrophic Tyrosine Kinase Receptor Type 2, Human 2 0.41 Binding ≤ 10μM
    ABL1_MOUSE P00520 Tyrosine-protein Kinase ABL, Mouse 1159 0.28 Binding ≤ 10μM
    ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1159 0.28 Binding ≤ 10μM
    LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1 0.42 Binding ≤ 10μM
    UFO_HUMAN P30530 Tyrosine-protein Kinase Receptor UFO, Human 1 0.42 Binding ≤ 10μM
    TIE2_MOUSE Q02858 Tyrosine-protein Kinase TIE-2, Mouse 448 0.30 Binding ≤ 10μM
    TIE2_HUMAN Q02763 Tyrosine-protein Kinase TIE-2, Human 448 0.30 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) 4.01 9.09 -96.36 5 6 2 84 452.361 5 ↓
    Mid Mid (pH 6-8) 4.01 8.61 -52.37 4 6 1 83 451.353 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1,4-dimethyl-1,2,3,4-tetrahydroquinoxalin-6-yl)methylamine (1,4-dimethyl-1,2,3,4-tetrahydro…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.12 1.07 -45.22 3 3 1 34 192.286 1 ↓

    Analogs

    8699424
    8699424
    8699421
    8699421

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-Amino-1,2,3,4-tetrahydronaphthalen-1-ol hydrochloride 2-Amino-1,2,3,4-tetrahydronaphth…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 4600 0.62 Binding ≤ 10μM
    PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 9400 0.59 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PNMT_BOVIN P10938 Phenylethanolamine N-methyltransferase, Bovin 9400 0.59 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.50 1.12 -43.6 4 2 1 48 164.228 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Tryptamine Tryptamine

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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 170 0.79 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.87 Binding ≤ 10μM
    5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 61 0.84 Binding ≤ 10μM
    5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.85 Binding ≤ 10μM
    5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 50 0.85 Binding ≤ 10μM
    5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.85 Binding ≤ 10μM
    5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.79 Binding ≤ 10μM
    AOFA-1-E Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic Eukaryotes 5400 0.61 Binding ≤ 10μM
    AOFB-1-E Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic Eukaryotes 5400 0.61 Binding ≤ 10μM
    NISCH-2-E Nischarin (cluster #2 Of 4), Eukaryotic Eukaryotes 5400 0.61 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 170 0.79 Binding ≤ 1μM
    5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 36 0.87 Binding ≤ 1μM
    5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 23 0.89 Binding ≤ 1μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 50 0.85 Binding ≤ 1μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 50 0.85 Binding ≤ 1μM
    5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 50 0.85 Binding ≤ 1μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 50 0.85 Binding ≤ 1μM
    5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 180 0.79 Binding ≤ 1μM
    AOFA_RAT P21396 Monoamine Oxidase A, Rat 5400 0.61 Binding ≤ 10μM
    AOFB_RAT P19643 Monoamine Oxidase B, Rat 5400 0.61 Binding ≤ 10μM
    NISCH_HUMAN Q9Y2I1 Nischarin, Human 5400 0.61 Binding ≤ 10μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 170 0.79 Binding ≤ 10μM
    5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 36 0.87 Binding ≤ 10μM
    5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 23 0.89 Binding ≤ 10μM
    5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 2895 0.65 Binding ≤ 10μM
    5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 2895 0.65 Binding ≤ 10μM
    5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 2895 0.65 Binding ≤ 10μM
    5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 50 0.85 Binding ≤ 10μM
    5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 180 0.79 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) 1.07 3.36 -45.89 4 2 1 43 161.228 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1,3,5-Benzenetricarboxylic acid 1,3,5-Benzenetricarboxylic acid

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.60 3.34 -179.08 0 6 -3 120 207.117 3 ↓

    Analogs

    44808929
    44808929
    44808930
    44808930
    44810630
    44810630
    44810632
    44810632
    44813367
    44813367

    Draw Identity 99% 90% 80% 70%

    Popular Name: THIORPHAN THIORPHAN

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.53 Binding ≤ 10μM
    ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 860 0.50 Binding ≤ 10μM
    ACE2-1-E Angiotensin-converting Enzyme 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.53 Binding ≤ 10μM
    ECE1-1-E Endothelin-converting Enzyme 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.67 Binding ≤ 10μM
    NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.72 Binding ≤ 10μM
    NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.68 Binding ≤ 10μM
    NEP-1-E Neprilysin (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.72 Functional ≤ 10μM
    THER-1-B Thermolysin (cluster #1 Of 3), Bacterial Bacteria 1800 0.47 Binding ≤ 10μM
    THER-1-B Thermolysin (cluster #1 Of 3), Bacterial Bacteria 9500 0.41 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 140 0.56 Binding ≤ 1μM
    ACE2_HUMAN Q9BYF1 Angiotensin-converting Enzyme 2, Human 420 0.53 Binding ≤ 1μM
    ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 8 0.67 Binding ≤ 1μM
    NEP_PIG P19621 Neprilysin, Pig 6.2 0.68 Binding ≤ 1μM
    NEP_HUMAN P08473 Neprilysin, Human 20 0.63 Binding ≤ 1μM
    NEP_RAT P07861 Neprilysin, Rat 1.5 0.73 Binding ≤ 1μM
    ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 140 0.56 Binding ≤ 10μM
    ACE2_HUMAN Q9BYF1 Angiotensin-converting Enzyme 2, Human 420 0.53 Binding ≤ 10μM
    ECE1_HUMAN P42892 Endothelin-converting Enzyme 1, Human 8 0.67 Binding ≤ 10μM
    NEP_PIG P19621 Neprilysin, Pig 6.2 0.68 Binding ≤ 10μM
    NEP_HUMAN P08473 Neprilysin, Human 20 0.63 Binding ≤ 10μM
    NEP_RAT P07861 Neprilysin, Rat 1.5 0.73 Binding ≤ 10μM
    THER_BACTH P00800 Thermolysin, Bacth 1800 0.47 Binding ≤ 10μM
    NEP_RAT P07861 Neprilysin, Rat 1.9 0.72 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) 0.25 5.62 -41.1 1 4 -1 69 252.315 6 ↓

    Analogs

    4025720
    4025720
    4025721
    4025721

    Draw Identity 99% 90% 80% 70%

    Popular Name: TESTOSTERONE HEMISUCCINATE TESTOSTERONE HEMISUCCINATE

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.22 2.73 -49.55 0 5 -1 83 387.496 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (S)-N-(7-Amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide hydrochloride (S)-N-(7-Amino-1-chloro-2-oxohep…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.07 3.24 -56.49 4 5 1 91 333.861 9 ↓

    Analogs

    41664953
    41664953

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(4-Methoxy-benzenesulfonylamino)-propionic acid 2-(4-Methoxy-benzenesulfonylamin…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.82 1.38 -47.5 1 6 -1 96 258.275 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DORSOMORPHIN DORSOMORPHIN

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AAKB1-1-E AMP-activated Protein Kinase, Beta-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.34 Binding ≤ 10μM
    AAKG1-1-E AMP-activated Protein Kinase, Gamma-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.34 Binding ≤ 10μM
    AAPK2-1-E AMP-activated Protein Kinase, Alpha-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.34 Binding ≤ 10μM
    BMP4-1-E Bone Morphogenetic Protein 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 430 0.30 Binding ≤ 10μM
    EPHA2-1-E Ephrin Type-A Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.37 Binding ≤ 10μM
    FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 Binding ≤ 10μM
    KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.31 Binding ≤ 10μM
    LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.36 Binding ≤ 10μM
    MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.37 Binding ≤ 10μM
    SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
    VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.37 Binding ≤ 10μM
    VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AAPK2_HUMAN P54646 AMP-activated Protein Kinase, Alpha-2 Subunit, Human 41 0.34 Binding ≤ 1μM
    AAKB1_HUMAN Q9Y478 AMP-activated Protein Kinase, Beta-1 Subunit, Human 41 0.34 Binding ≤ 1μM
    AAKG1_HUMAN P54619 AMP-activated Protein Kinase, Gamma-1 Subunit, Human 41 0.34 Binding ≤ 1μM
    BMP4_HUMAN P12644 Bone Morphogenetic Protein 4, Human 430 0.30 Binding ≤ 1μM
    EPHA2_HUMAN P29317 Ephrin Type-A Receptor 2, Human 11 0.37 Binding ≤ 1μM
    MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 11 0.37 Binding ≤ 1μM
    KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 210 0.31 Binding ≤ 1μM
    LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 16 0.36 Binding ≤ 1μM
    FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1 0.42 Binding ≤ 1μM
    SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2 0.41 Binding ≤ 1μM
    VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 11 0.37 Binding ≤ 1μM
    VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 4 0.39 Binding ≤ 1μM
    AAPK2_HUMAN P54646 AMP-activated Protein Kinase, Alpha-2 Subunit, Human 41 0.34 Binding ≤ 10μM
    AAKB1_HUMAN Q9Y478 AMP-activated Protein Kinase, Beta-1 Subunit, Human 41 0.34 Binding ≤ 10μM
    AAKG1_HUMAN P54619 AMP-activated Protein Kinase, Gamma-1 Subunit, Human 41 0.34 Binding ≤ 10μM
    BMP4_HUMAN P12644 Bone Morphogenetic Protein 4, Human 430 0.30 Binding ≤ 10μM
    EPHA2_HUMAN P29317 Ephrin Type-A Receptor 2, Human 11 0.37 Binding ≤ 10μM
    MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 11 0.37 Binding ≤ 10μM
    KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 210 0.31 Binding ≤ 10μM
    LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 16 0.36 Binding ≤ 10μM
    FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1 0.42 Binding ≤ 10μM
    SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 2 0.41 Binding ≤ 10μM
    VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 11 0.37 Binding ≤ 10μM
    VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 4 0.39 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.94 12.57 -44.33 1 6 1 57 400.506 6 ↓
    Hi High (pH 8-9.5) 3.94 10.36 -10.49 0 6 0 56 399.498 6 ↓
    Lo Low (pH 4.5-6) 3.94 13.05 -77.93 2 6 2 58 401.514 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE 2-({2-[(3R)-3-AMINOPIPERIDIN-1-Y…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.41 Binding ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2000 0.30 ADME/T ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 13 0.41 Binding ≤ 1μM
    DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 13 0.41 Binding ≤ 10μM
    CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2000 0.30 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) 2.04 -1.38 -69.61 3 6 1 89 360.441 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3,5-Dimethoxy-4-hydroxycinnamic acid 3,5-Dimethoxy-4-hydroxycinnamic …

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z102317-1-O Brain (cluster #1 Of 2), Other Other 4770 0.47 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z102317 Z102317 Brain 4770 0.47 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) 1.26 2.4 -49.65 1 5 -1 79 223.204 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(5-Bromo-pyridin-2-yl)-succinamic acid N-(5-Bromo-pyridin-2-yl)-succina…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.98 5.18 -48.91 1 5 -1 82 272.078 4 ↓
    Lo Low (pH 4.5-6) 0.98 3.21 -12.33 2 5 0 79 273.086 4 ↓

    Analogs

    12832834
    12832834

    Draw Identity 99% 90% 80% 70%

    Popular Name: SU-5402 SU-5402

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.32 Binding ≤ 10μM
    PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.40 Binding ≤ 10μM
    VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
    VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.49 Binding ≤ 10μM
    FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.35 Functional ≤ 10μM
    VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.46 Functional ≤ 10μM
    Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 50 0.46 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 30 0.48 Binding ≤ 1μM
    PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 510 0.40 Binding ≤ 1μM
    VGFR1_MOUSE P35969 Vascular Endothelial Growth Factor Receptor 1, Mouse 400 0.41 Binding ≤ 1μM
    VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 20 0.49 Binding ≤ 1μM
    FGFR1_MOUSE P16092 Fibroblast Growth Factor Receptor 1, Mouse 10000 0.32 Binding ≤ 10μM
    FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 10000 0.32 Binding ≤ 10μM
    PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 510 0.40 Binding ≤ 10μM
    VGFR1_MOUSE P35969 Vascular Endothelial Growth Factor Receptor 1, Mouse 400 0.41 Binding ≤ 10μM
    VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 20 0.49 Binding ≤ 10μM
    FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 2800 0.35 Functional ≤ 10μM
    Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 2800 0.35 Functional ≤ 10μM
    VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 50 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) 2.53 -0.6 -51.65 2 5 -1 88 295.318 4 ↓
    Hi High (pH 8-9.5) -4.82 -4.73 -35.44 5 8 1 122 272.281 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Acetamido-3-amino-5-hydroxybenzoic acid 4-Acetamido-3-amino-5-hydroxyben…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.19 -3.91 -60.08 4 6 -1 115 209.181 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Acetamido-3-hydroxy-5-nitrobenzoic acid 4-Acetamido-3-hydroxy-5-nitroben…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.66 2.77 -49.17 2 8 -1 135 239.163 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: A-674563 A-674563

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AKT1-2-E RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic Eukaryotes 14 0.41 Binding ≤ 10μM
    CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 46 0.38 Binding ≤ 10μM
    CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.29 Binding ≤ 10μM
    CSK21-1-E Casein Kinase II Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 5400 0.27 Binding ≤ 10μM
    CSK22-1-E Casein Kinase II Alpha (prime) (cluster #1 Of 2), Eukaryotic Eukaryotes 5400 0.27 Binding ≤ 10μM
    CSK2B-1-E Casein Kinase II Beta (cluster #1 Of 3), Eukaryotic Eukaryotes 5400 0.27 Binding ≤ 10μM
    GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 110 0.36 Binding ≤ 10μM
    KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.40 Binding ≤ 10μM
    KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 16 0.40 Binding ≤ 10μM
    KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.40 Binding ≤ 10μM
    KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.27 Binding ≤ 10μM
    KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 360 0.33 Binding ≤ 10μM
    KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 1200 0.31 Binding ≤ 10μM
    KS6A3-1-E Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.32 Binding ≤ 10μM
    MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.31 Binding ≤ 10μM
    MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.34 Binding ≤ 10μM
    ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.37 Binding ≤ 10μM
    Z80800-1-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #1 Of 2), Other Other 400 0.33 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 16 0.40 Binding ≤ 1μM
    KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 16 0.40 Binding ≤ 1μM
    KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 16 0.40 Binding ≤ 1μM
    CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 46 0.38 Binding ≤ 1μM
    GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 110 0.36 Binding ≤ 1μM
    MK01_HUMAN P28482 MAP Kinase ERK2, Human 260 0.34 Binding ≤ 1μM
    KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 360 0.33 Binding ≤ 1μM
    ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 79 0.37 Binding ≤ 1μM
    KS6A3_HUMAN P51812 Ribosomal Protein S6 Kinase Alpha 3, Human 580 0.32 Binding ≤ 1μM
    AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 11 0.41 Binding ≤ 1μM
    KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 16 0.40 Binding ≤ 10μM
    KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 16 0.40 Binding ≤ 10μM
    KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 16 0.40 Binding ≤ 10μM
    CSK21_HUMAN P68400 Casein Kinase II Alpha, Human 5400 0.27 Binding ≤ 10μM
    CSK22_HUMAN P19784 Casein Kinase II Alpha (prime), Human 5400 0.27 Binding ≤ 10μM
    CSK2B_HUMAN P67870 Casein Kinase II Beta, Human 5400 0.27 Binding ≤ 10μM
    CDK2_HUMAN P24941 Cyclin-dependent Kinase 2, Human 46 0.38 Binding ≤ 10μM
    GSK3B_HUMAN P49841 Glycogen Synthase Kinase-3 Beta, Human 110 0.36 Binding ≤ 10μM
    MK01_HUMAN P28482 MAP Kinase ERK2, Human 260 0.34 Binding ≤ 10μM
    MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 1100 0.31 Binding ≤ 10μM
    KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 360 0.33 Binding ≤ 10μM
    KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 1200 0.31 Binding ≤ 10μM
    ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 79 0.37 Binding ≤ 10μM
    KS6A3_HUMAN P51812 Ribosomal Protein S6 Kinase Alpha 3, Human 580 0.32 Binding ≤ 10μM
    AKT1_HUMAN P31749 Serine/threonine-protein Kinase AKT, Human 11 0.41 Binding ≤ 10μM
    CHK1_HUMAN O14757 Serine/threonine-protein Kinase Chk1, Human 2600 0.29 Binding ≤ 10μM
    KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 5800 0.27 Binding ≤ 10μM
    Z80800 Z80800 MIA PaCa-2 (Pancreatic Carcinoma Cells) 400 0.33 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.42 7.58 -52.57 4 5 1 78 359.453 6 ↓
    Hi High (pH 8-9.5) 2.21 5.96 -91.78 7 8 2 122 470.524 6 ↓
    Hi High (pH 8-9.5) 3.42 7.29 -9.63 3 5 0 77 358.445 6 ↓

    Analogs

    4677
    4677

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sertraline hydrochloride Sertraline hydrochloride

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    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 220 0.47 Binding ≤ 10μM
    SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 825 0.43 Binding ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 310 0.46 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
    Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.46 Functional ≤ 10μM
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.45 Functional ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.51 Functional ≤ 10μM
    CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 310 0.46 ADME/T ≤ 10μM
    CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.41 ADME/T ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 800 0.43 ADME/T ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.38 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 60 0.51 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 25 0.53 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 260 0.46 Binding ≤ 1μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 159 0.48 Binding ≤ 1μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 420 0.45 Binding ≤ 1μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 0.85 0.63 Binding ≤ 1μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.29 0.67 Binding ≤ 1μM
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 25 0.53 Binding ≤ 10μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 260 0.46 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 159 0.48 Binding ≤ 10μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 420 0.45 Binding ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 0.85 0.63 Binding ≤ 10μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.29 0.67 Binding ≤ 10μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 520 0.44 Functional ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 720 0.43 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 10000 0.35 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 1200 0.41 Functional ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 70 0.50 Functional ≤ 10μM
    CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 310 0.46 ADME/T ≤ 10μM
    CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 1400 0.41 ADME/T ≤ 10μM
    CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 800 0.43 ADME/T ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.98 10.12 -46.17 2 1 1 17 307.244 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-fluoro-N-[1-(4-fluorophenyl)-3-(2-thienyl)-1H-pyrazol-5-yl]benzenesulfonamide 3-fluoro-N-[1-(4-fluorophenyl)-3…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 512 0.31 Binding ≤ 10μM
    PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 1750 0.29 Functional ≤ 10μM
    Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 1750 0.29 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 512 0.31 Binding ≤ 1μM
    PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 512 0.31 Binding ≤ 10μM
    Z80169 Z80169 Huh-7 (Hepatocellular Carcinoma) 1750 0.29 Functional ≤ 10μM
    PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 1750 0.29 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.31 9.41 -46.52 0 5 -1 66 416.454 5 ↓
    Mid Mid (pH 6-8) 4.31 9.19 -11.34 1 5 0 64 417.462 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUINOLINE 1-(3-BROMOPHENYL)-7-CHLORO-6-MET…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 398 0.45 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 398.107171 0.45 Binding ≤ 1μM
    MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 398.107171 0.45 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) 4.26 8.57 -33.96 1 2 1 23 351.651 2 ↓
    Mid Mid (pH 6-8) 4.26 7.66 -6.24 0 2 0 22 350.643 2 ↓

    Analogs

    4027073
    4027073
    4027074
    4027074

    Draw Identity 99% 90% 80% 70%

    Popular Name: PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE PROGESTERONE-11-ALPHA-OL-HEMISUC…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.86 11.79 -51.99 0 6 -1 101 429.533 6 ↓

    Analogs

    1530638
    1530638

    Draw Identity 99% 90% 80% 70%

    Popular Name: Fluoxetine hydrochloride Fluoxetine hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 130 0.44 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7300 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5820 0.33 Binding ≤ 10μM
    Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
    Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 176 0.43 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 563 0.40 Binding ≤ 10μM
    SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 11 0.51 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8300 0.32 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.52 Functional ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 605 0.40 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.35 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.34 Functional ≤ 10μM
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 7000 0.33 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 33 0.48 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 8 0.52 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACES_HUMAN P22303 Acetylcholinesterase, Human 130 0.44 Binding ≤ 1μM
    Z104304 Z104304 Adrenergic Receptor Alpha-1 605 0.40 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 784 0.39 Binding ≤ 1μM
    SC6A3_MOUSE Q61327 Dopamine Transporter, Mouse 10.8 0.51 Binding ≤ 1μM
    KCNH2_HUMAN Q12809 HERG, Human 457.08819 0.40 Binding ≤ 1μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 240 0.42 Binding ≤ 1μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 143 0.44 Binding ≤ 1μM
    SC6A2_MOUSE O55192 Norepinephrine Transporter, Mouse 85 0.45 Binding ≤ 1μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 15 0.50 Binding ≤ 1μM
    5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 15 0.50 Binding ≤ 1μM
    5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 15 0.50 Binding ≤ 1μM
    5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 15 0.50 Binding ≤ 1μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 2 0.55 Binding ≤ 1μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.72 0.58 Binding ≤ 1μM
    Q63380_RAT Q63380 Transporter, Rat 473 0.40 Binding ≤ 1μM
    ACES_HUMAN P22303 Acetylcholinesterase, Human 130 0.44 Binding ≤ 10μM
    Z104304 Z104304 Adrenergic Receptor Alpha-1 2620 0.36 Binding ≤ 10μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1920 0.36 Binding ≤ 10μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1920 0.36 Binding ≤ 10μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1920 0.36 Binding ≤ 10μM
    SC6A3_MOUSE Q61327 Dopamine Transporter, Mouse 10.8 0.51 Binding ≤ 10μM
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1900 0.36 Binding ≤ 10μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 784 0.39 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 1513.56125 0.37 Binding ≤ 10μM
    HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 7300 0.33 Binding ≤ 10μM
    SC6A2_MOUSE O55192 Norepinephrine Transporter, Mouse 85 0.45 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 143 0.44 Binding ≤ 10μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1020 0.38 Binding ≤ 10μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 15 0.50 Binding ≤ 10μM
    5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 15 0.50 Binding ≤ 10μM
    5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 15 0.50 Binding ≤ 10μM
    5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 15 0.50 Binding ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 2 0.55 Binding ≤ 10μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.72 0.58 Binding ≤ 10μM
    Q63380_RAT Q63380 Transporter, Rat 473 0.40 Binding ≤ 10μM
    Z50594 Z50594 Mus Musculus 33 0.48 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 10000 0.32 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 193 0.43 Functional ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 130 0.44 Functional ≤ 10μM
    Z50466 Z50466 Trypanosoma Cruzi 7000 0.33 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.53 9.16 -43.81 2 2 1 26 310.339 7 ↓

    Analogs

    4949939
    4949939
    8775163
    8775163
    21313998
    21313998
    633258
    633258

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione 7-benzyl-1,3-dimethyl-8-piperazi…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DPP4-1-E Dipeptidyl Peptidase IV (cluster #1 Of 3), Eukaryotic Eukaryotes 2800 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 2800 0.30 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) 1.38 -3.16 -58.51 2 8 1 81 355.422 3 ↓
    Mid Mid (pH 6-8) -2.67 -2.89 -117.73 3 8 2 84 356.43 2 ↓

    Analogs

    4201405
    4201405
    4201406
    4201406
    34583524
    34583524
    34583525
    34583525

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-Benzoyl-DL-alanine N-Benzoyl-DL-alanine

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.75 3.57 -45.79 1 4 -1 69 192.194 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Efaproxiral sodium Efaproxiral sodium

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.86 9.33 -61.83 1 5 -1 78 340.399 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ALEGLITAZAR ALEGLITAZAR

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 28 0.34 Binding ≤ 10μM
    PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 38 0.34 Binding ≤ 10μM
    PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.35 Binding ≤ 10μM
    PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 46 0.33 Binding ≤ 10μM
    PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.33 Functional ≤ 10μM
    PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 103 0.32 Functional ≤ 10μM
    PPARD-1-E Peroxisome Proliferator-activated Receptor Delta (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.33 Functional ≤ 10μM
    PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 21 0.35 Functional ≤ 10μM
    PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 59 0.33 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 28 0.34 Binding ≤ 1μM
    PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 46 0.33 Binding ≤ 1μM
    PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 28 0.34 Binding ≤ 10μM
    PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 46 0.33 Binding ≤ 10μM
    PPARA_RAT P37230 Peroxisome Proliferator-activated Receptor Alpha, Rat 2260 0.25 Functional ≤ 10μM
    PPARA_MOUSE P23204 Peroxisome Proliferator-activated Receptor Alpha, Mouse 2340 0.25 Functional ≤ 10μM
    PPARA_HUMAN Q07869 Peroxisome Proliferator-activated Receptor Alpha, Human 103 0.32 Functional ≤ 10μM
    PPARD_HUMAN Q03181 Peroxisome Proliferator-activated Receptor Delta, Human 53 0.33 Functional ≤ 10μM
    PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 59 0.33 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.73 -0.53 -55.12 0 6 -1 84 436.509 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE 4-METHYL-N-{(5E)-5-[(5-METHYL-2-…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.78 5.79 -15.08 1 6 0 93 362.432 3 ↓
    Ref Reference (pH 7) 3.78 5.7 -14.92 1 6 0 93 362.432 3 ↓
    Hi High (pH 8-9.5) 4.24 3.79 -60.86 0 6 -1 96 361.424 3 ↓

    Analogs

    89503
    89503

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide N-(3,5-dimethoxyphenyl)imidodica…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.36 3.95 -39.31 7 7 1 118 238.271 6 ↓
    Mid Mid (pH 6-8) 0.36 3.98 -7.96 6 7 0 116 237.263 6 ↓
    Lo Low (pH 4.5-6) 0.24 3.7 -101.4 8 7 2 122 239.279 5 ↓

    Analogs

    73041
    73041

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide N-[2-chloro-5-(trifluoromethyl)p…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.82 6.31 -29.27 7 5 1 100 280.661 5 ↓
    Mid Mid (pH 6-8) 1.57 4.66 -9.87 6 5 0 103 279.653 3 ↓

    Analogs

    1530637
    1530637

    Draw Identity 99% 90% 80% 70%

    Popular Name: Fluoxetine hydrochloride Fluoxetine hydrochloride

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    5HT1F-2-E Serotonin 1f (5-HT1f) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
    ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 130 0.44 Binding ≤ 10μM
    ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
    HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 7300 0.33 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 5820 0.33 Binding ≤ 10μM
    Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
    Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 176 0.43 Binding ≤ 10μM
    SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 563 0.40 Binding ≤ 10μM
    SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 11 0.51 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 31 0.48 Binding ≤ 10μM
    SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 8300 0.32 Binding ≤ 10μM
    SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.52 Functional ≤ 10μM
    Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 605 0.40 Binding ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.35 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.34 Functional ≤ 10μM
    Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 7000 0.33 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 21 0.49 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 8 0.52 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    ACES_HUMAN P22303 Acetylcholinesterase, Human 130 0.44 Binding ≤ 1μM
    Z104304 Z104304 Adrenergic Receptor Alpha-1 605 0.40 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 784 0.39 Binding ≤ 1μM
    SC6A3_MOUSE Q61327 Dopamine Transporter, Mouse 10.8 0.51 Binding ≤ 1μM
    KCNH2_HUMAN Q12809 HERG, Human 457.08819 0.40 Binding ≤ 1μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 240 0.42 Binding ≤ 1μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 143 0.44 Binding ≤ 1μM
    SC6A2_MOUSE O55192 Norepinephrine Transporter, Mouse 85 0.45 Binding ≤ 1μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 15 0.50 Binding ≤ 1μM
    5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 15 0.50 Binding ≤ 1μM
    5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 15 0.50 Binding ≤ 1μM
    5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 15 0.50 Binding ≤ 1μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 2 0.55 Binding ≤ 1μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.72 0.58 Binding ≤ 1μM
    Q63380_RAT Q63380 Transporter, Rat 473 0.40 Binding ≤ 1μM
    ACES_HUMAN P22303 Acetylcholinesterase, Human 130 0.44 Binding ≤ 10μM
    Z104304 Z104304 Adrenergic Receptor Alpha-1 2620 0.36 Binding ≤ 10μM
    ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1920 0.36 Binding ≤ 10μM
    ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1920 0.36 Binding ≤ 10μM
    ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1920 0.36 Binding ≤ 10μM
    SC6A3_MOUSE Q61327 Dopamine Transporter, Mouse 10.8 0.51 Binding ≤ 10μM
    SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1900 0.36 Binding ≤ 10μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 784 0.39 Binding ≤ 10μM
    KCNH2_HUMAN Q12809 HERG, Human 1513.56125 0.37 Binding ≤ 10μM
    HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 7300 0.33 Binding ≤ 10μM
    SC6A2_MOUSE O55192 Norepinephrine Transporter, Mouse 85 0.45 Binding ≤ 10μM
    Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 143 0.44 Binding ≤ 10μM
    SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1020 0.38 Binding ≤ 10μM
    5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 15 0.50 Binding ≤ 10μM
    5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 15 0.50 Binding ≤ 10μM
    5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 15 0.50 Binding ≤ 10μM
    5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 15 0.50 Binding ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 2 0.55 Binding ≤ 10μM
    SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.72 0.58 Binding ≤ 10μM
    Q63380_RAT Q63380 Transporter, Rat 473 0.40 Binding ≤ 10μM
    Z50594 Z50594 Mus Musculus 21 0.49 Functional ≤ 10μM
    Z50425 Z50425 Plasmodium Falciparum 10000 0.32 Functional ≤ 10μM
    Z50597 Z50597 Rattus Norvegicus 193 0.43 Functional ≤ 10μM
    SC6A4_RAT P31652 Serotonin Transporter, Rat 130 0.44 Functional ≤ 10μM
    Z50466 Z50466 Trypanosoma Cruzi 7000 0.33 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.53 9.16 -44.31 2 2 1 26 310.339 7 ↓

    Analogs

    40164159
    40164159
    40164165
    40164165
    40164166
    40164166
    40164167
    40164167
    40164168
    40164168

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole 3-(4-fluorophenyl)-5-phenyl-4H-1…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.79 8.28 -7.92 1 3 0 42 239.253 2 ↓

    Analogs

    175214
    175214

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.13 1.75 -47.86 0 4 -1 61 221.261 2 ↓
    Mid Mid (pH 6-8) 1.13 2.24 -36.25 1 4 0 62 222.269 2 ↓
    Mid Mid (pH 6-8) 1.13 1.71 -11.9 1 4 0 59 222.269 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: PARECOXIB SODIUM PARECOXIB SODIUM

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.49 5.33 -52.38 0 6 -1 96 369.422 5 ↓
    Lo Low (pH 4.5-6) 3.31 7.06 -16.88 1 6 0 89 370.43 5 ↓

    Analogs

    17044325
    17044325
    17044328
    17044328

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-Nitrophenyl b-D-thioglucopyranoside 4-Nitrophenyl b-D-thioglucopyran…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.01 -3.71 -9.33 4 8 0 136 317.319 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Prephenate Prephenate

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -1.43 2.08 -118.87 1 6 -2 118 224.168 4 ↓

    Analogs

    6357278
    6357278

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-tert-butylpiperidine-2-carboxamide N-tert-butylpiperidine-2-carboxa…

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.28 -2.02 -35 3 3 1 45 185.291 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: PLATENSIMYCIN PLATENSIMYCIN

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    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.84 4.88 -65.92 3 8 -1 136 440.472 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID 2-[(2,4-DICHLOROBENZOYL)AMINO]-5…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.36 Binding ≤ 10μM
    PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.31 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 100 0.36 Binding ≤ 1μM
    PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 100 0.36 Binding ≤ 10μM
    PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 1300 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) 4.06 -2.74 -51.68 1 7 -1 104 403.201 5 ↓

    Analogs

    1731932
    1731932

    Draw Identity 99% 90% 80% 70%

    Popular Name: H-phe-chloromethylketone hcl H-phe-chloromethylketone hcl

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.76 4.54 -46.3 3 2 1 45 198.673 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: L-4-benzoylphenylalanine L-4-benzoylphenylalanine

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.23 -1.23 -42.81 3 4 0 84 269.3 5 ↓

    Analogs

    6251368
    6251368

    Draw Identity 99% 90% 80% 70%

    Popular Name: S-(4-BROMOBENZYL)CYSTEINE S-(4-BROMOBENZYL)CYSTEINE

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) -0.11 -3.08 -37.49 3 3 0 67 290.182 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(9-ethyl-9H-carbazol-3-yl)methyl](methyl)amine [(9-ethyl-9H-carbazol-3-yl)methy…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.44 0.36 -42.84 2 2 1 21 239.342 3 ↓

    Analogs

    38208359
    38208359

    Draw Identity 99% 90% 80% 70%

    Popular Name: PRT-060318 PRT-060318

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.21 -5.74 -53.58 7 7 1 120 341.439 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(Dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrochloride 2-(Dimethylamino)-N-(6-oxo-5,6-d…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 20 0.49 Binding ≤ 10μM
    PARP3-1-E Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.39 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    PARP3_HUMAN Q9Y6F1 Poly [ADP-ribose] Polymerase 3, Human 700 0.39 Binding ≤ 1μM
    PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 110 0.44 Binding ≤ 1μM
    PARP3_HUMAN Q9Y6F1 Poly [ADP-ribose] Polymerase 3, Human 700 0.39 Binding ≤ 10μM
    PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 110 0.44 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) 2.13 -0.77 -51.13 3 5 1 66 296.35 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: HOMOGENTISIC ACID HOMOGENTISIC ACID

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.80 -0.75 -47.57 2 4 -1 81 167.14 2 ↓

    Parameters Provided:

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page.num = 1
catalog.name = dbex
filter.purchasability = purchasable

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