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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Valsartan Valsartan

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.23 Binding ≤ 10μM
    AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.37 Binding ≤ 10μM
    AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.37 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1 0.39 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.08 12.6 -119.08 0 8 -2 113 433.512 10 ↓
    Lo Low (pH 4.5-6) 3.08 13.62 -64.47 1 8 -1 115 434.52 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: PegCNTF PegCNTF

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.39 Binding ≤ 10μM
    PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 840 0.34 Binding ≤ 10μM
    PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 610 0.35 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 100 0.39 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 610 0.35 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 840 0.34 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.49 0.71 -10.43 0 3 0 33 352.865 0 ↓

    Analogs

    14243647
    14243647

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(N-Acetyl-N-(2-methoxy-3-octadecylcarbamoyloxypropoxycarbonyl)aminomethyl)-1-ethylpyridinium; CV 6209; CV 6209 Chloride; LS-184309; Pyridinium, 2-(2-acetyl-6-methoxy-3,9-dioxo-4,8-dioxa-2,10-diazaoctacos-1-yl)-1-ethyl-, chloride 2-(N-Acetyl-N-(2-methoxy-3-octad…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.27 Binding ≤ 10μM
    PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.23 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 55 0.24 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 12 0.26 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.69 18.67 -37.1 1 9 1 98 606.869 27 ↓

    Analogs

    14243646
    14243646

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(N-Acetyl-N-(2-methoxy-3-octadecylcarbamoyloxypropoxycarbonyl)aminomethyl)-1-ethylpyridinium; CV 6209; CV 6209 Chloride; LS-184309; Pyridinium, 2-(2-acetyl-6-methoxy-3,9-dioxo-4,8-dioxa-2,10-diazaoctacos-1-yl)-1-ethyl-, chloride 2-(N-Acetyl-N-(2-methoxy-3-octad…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.27 Binding ≤ 10μM
    PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.23 Functional ≤ 10μM
    PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 91 0.23 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 55 0.24 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 12 0.26 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.69 18.64 -35.54 1 9 1 98 606.869 27 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (R)-2-(N-((2'-(1H-Tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoic acid (R)-2-(N-((2'-(1H-Tetrazol-5-yl)…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.29 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 100 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) 3.08 13.8 -140.76 0 8 -2 113 433.512 10 ↓
    Lo Low (pH 4.5-6) 3.08 12.2 -53.38 1 8 -1 115 434.52 10 ↓

    Analogs

    967970
    967970
    967971
    967971
    1224
    1224

    Draw Identity 99% 90% 80% 70%

    Popular Name: INN) INN)

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ABCC8-1-E Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
    ABCC9-1-E Sulfonylurea Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
    IRK11-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
    IRK8-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
    ABCC8-1-E Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.42 Functional ≤ 10μM
    ABCC9-1-E Sulfonylurea Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.42 Functional ≤ 10μM
    IRK11-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.42 Functional ≤ 10μM
    IRK8-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.42 Functional ≤ 10μM
    Z102306-1-O Aorta (cluster #1 Of 6), Other Other 98 0.47 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 600 0.41 Functional ≤ 10μM
    Z50588-2-O Canis Familiaris (cluster #2 Of 7), Other Other 1960 0.38 Functional ≤ 10μM
    Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 700 0.41 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 420 0.43 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 74 0.48 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.41 5.1 -12.95 1 5 0 74 286.331 1 ↓

    Analogs

    4073970
    4073970
    4536598
    4536598
    8579261
    8579261
    11592912
    11592912
    11592913
    11592913

    Draw Identity 99% 90% 80% 70%

    Popular Name: CYCLOHEXIMIDE CYCLOHEXIMIDE

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

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.76 3.22 -17 2 5 0 83 281.352 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: BL-3459 BL-3459

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3000 0.52 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 800 0.57 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.91 4.88 -12.57 1 4 0 45 201.229 0 ↓

    Analogs

    38735350
    38735350
    38735353
    38735353

    Draw Identity 99% 90% 80% 70%

    Popular Name: Amlodipine Amlodipine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2344 0.28 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7943 0.26 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5370 0.26 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 5350 0.26 Functional ≤ 10μM
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 2930 0.28 Functional ≤ 10μM
    Z50458-3-O Leishmania Braziliensis (cluster #3 Of 4), Other Other 3130 0.28 Functional ≤ 10μM
    Z50460-3-O Leishmania Major (cluster #3 Of 4), Other Other 3350 0.27 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8070 0.25 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3 0.43 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.43 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) 2.58 7.61 -58.02 4 7 1 102 409.89 10 ↓
    Hi High (pH 8-9.5) 1.83 6.31 -39.45 2 7 -1 106 407.874 9 ↓
    Hi High (pH 8-9.5) 2.58 7.16 -13.89 3 7 0 100 408.882 10 ↓

    Analogs

    38735350
    38735350
    38735353
    38735353

    Draw Identity 99% 90% 80% 70%

    Popular Name: Amlodipine Amlodipine

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2344 0.28 Binding ≤ 10μM
    ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7943 0.26 Binding ≤ 10μM
    ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5370 0.26 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
    Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 5350 0.26 Functional ≤ 10μM
    Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 2930 0.28 Functional ≤ 10μM
    Z50458-3-O Leishmania Braziliensis (cluster #3 Of 4), Other Other 3130 0.28 Functional ≤ 10μM
    Z50460-3-O Leishmania Major (cluster #3 Of 4), Other Other 3350 0.27 Functional ≤ 10μM
    Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8070 0.25 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3 0.43 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.43 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) 2.58 7.61 -60.61 4 7 1 102 409.89 10 ↓
    Hi High (pH 8-9.5) 2.58 7.17 -11.79 3 7 0 100 408.882 10 ↓
    Hi High (pH 8-9.5) 1.83 6.31 -39.43 2 7 -1 106 407.874 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Irbesartan Irbesartan

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.34 Binding ≤ 10μM
    AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
    AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
    AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
    AGTR1-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.37 Functional ≤ 10μM
    AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.37 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 4 0.37 Functional ≤ 10μM
    Z80902-1-O HASMC (Aortic Smooth Muscle Cells) (cluster #1 Of 2), Other Other 320 0.28 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.44 11.96 -56.34 0 7 -1 85 427.532 7 ↓
    Lo Low (pH 4.5-6) 5.44 11.97 -14.39 1 7 0 87 428.54 7 ↓

    Analogs

    33826827
    33826827

    Draw Identity 99% 90% 80% 70%

    Popular Name: N,N-Dipropyldopamine hydrobromide N,N-Dipropyldopamine hydrobromide

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.58 Functional ≤ 10μM
    DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.58 Functional ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.58 Functional ≤ 10μM
    DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.58 Functional ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.58 Functional ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 10000 0.41 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 80 0.58 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.94 5.17 -41.73 3 3 1 45 238.351 7 ↓

    Analogs

    11678447
    11678447
    11678452
    11678452
    11678458
    11678458

    Draw Identity 99% 90% 80% 70%

    Popular Name: tiazem tiazem

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 240 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) 3.99 2.83 -41.44 1 6 1 60 449.98 7 ↓

    Analogs

    11678452
    11678452
    11678458
    11678458
    1999850
    1999850

    Draw Identity 99% 90% 80% 70%

    Popular Name: TA-3090 TA-3090

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 95 0.33 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 95 0.33 Binding ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 95 0.33 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 100 0.33 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 240 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) 3.99 2.8 -42.32 1 6 1 60 449.98 7 ↓

    Analogs

    11678458
    11678458
    11678447
    11678447
    1999850
    1999850

    Draw Identity 99% 90% 80% 70%

    Popular Name: tiazem tiazem

    Find On: PubMed — Wikipedia — Google

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 240 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) 3.99 2.59 -43.55 1 6 1 60 449.98 7 ↓

    Analogs

    11678447
    11678447
    11678452
    11678452
    1999850
    1999850

    Draw Identity 99% 90% 80% 70%

    Popular Name: tiazem tiazem

    Find On: PubMed — Wikipedia — Google

    Vendors

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 81 0.33 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 240 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) 3.99 2.58 -46.75 1 6 1 60 449.98 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: DPC 423 DPC 423

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 150 0.26 Binding ≤ 10μM
    FA9-1-E Coagulation Factor IX (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.21 Binding ≤ 10μM
    KLK1-2-E Kallikrein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 61 0.27 Binding ≤ 10μM
    KLKB1-1-E Plasma Kallikrein (cluster #1 Of 3), Eukaryotic Eukaryotes 61 0.27 Binding ≤ 10μM
    PROC-1-E Vitamin K-dependent Protein C (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.22 Binding ≤ 10μM
    THRB-4-E Prothrombin (cluster #4 Of 8), Eukaryotic Eukaryotes 6000 0.20 Binding ≤ 10μM
    TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 60 0.27 Binding ≤ 10μM
    TRY2-1-E Trypsin II (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.27 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 150 0.26 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.45 -1.53 -64.17 4 7 1 108 533.527 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Losartan Losartan

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    And 47 More

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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 19 0.36 Binding ≤ 10μM
    AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.38 Binding ≤ 10μM
    AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
    AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.38 Binding ≤ 10μM
    AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.38 Binding ≤ 10μM
    AGTR1-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.37 Functional ≤ 10μM
    AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 89 0.33 Functional ≤ 10μM
    AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.33 Functional ≤ 10μM
    AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.38 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3 0.40 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 19 0.36 Functional ≤ 10μM
    Z80902-1-O HASMC (Aortic Smooth Muscle Cells) (cluster #1 Of 2), Other Other 1 0.42 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.87 9.35 -51.76 1 7 -1 91 421.912 8 ↓
    Lo Low (pH 4.5-6) 4.87 9.43 -17.19 2 7 0 93 422.92 8 ↓

    Analogs

    1802
    1802

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nifedipine Nifedipine

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    And 24 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2890 0.31 Binding ≤ 10μM
    AA2AR-4-E Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
    AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8290 0.28 Binding ≤ 10μM
    CAC1A-1-E Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
    CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
    CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
    CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
    CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
    KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 6100 0.29 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4300 0.30 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.48 Functional ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.48 Functional ≤ 10μM
    TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 400 0.36 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
    Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 1), Other Other 1 0.50 Binding ≤ 10μM
    Z102306-1-O Aorta (cluster #1 Of 6), Other Other 20 0.43 Functional ≤ 10μM
    Z102372-1-O Aorta (cluster #1 Of 1), Other Other 9 0.45 Functional ≤ 10μM
    Z102380-2-O Ileum (cluster #2 Of 3), Other Other 15 0.44 Functional ≤ 10μM
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.29 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 6000 0.29 Functional ≤ 10μM
    Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 4 0.47 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 7 0.46 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9 0.45 Functional ≤ 10μM
    Z80051-1-O C6-BU-1 (cluster #1 Of 1), Other Other 1000 0.34 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.32 8.22 -42.09 0 8 -1 117 345.331 5 ↓
    Ref Reference (pH 7) 2.32 7.84 -40.28 0 8 -1 117 345.331 5 ↓

    Analogs

    22056448
    22056448
    22056453
    22056453
    31474612
    31474612
    1552220
    1552220

    Draw Identity 99% 90% 80% 70%

    Popular Name: Verapamil Hydrochloride Verapamil Hydrochloride

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    And 54 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
    CAC1D-2-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
    CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.31 Binding ≤ 10μM
    KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 6850 0.22 Binding ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9800 0.21 Binding ≤ 10μM
    MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9660 0.21 Binding ≤ 10μM
    P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
    S22A1-1-E Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.22 Binding ≤ 10μM
    SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
    SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
    SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
    SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
    TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Functional ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 38 0.31 Functional ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 143 0.29 Functional ≤ 10μM
    MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6300 0.22 Functional ≤ 10μM
    MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.21 Functional ≤ 10μM
    P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Functional ≤ 10μM
    SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.24 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 6460 0.22 ADME/T ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 800 0.26 Functional ≤ 10μM
    Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3162 0.23 Functional ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 800 0.26 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 300 0.28 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 47 0.31 Functional ≤ 10μM
    Z80133-1-O EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other Other 5800 0.22 Functional ≤ 10μM
    Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 53 0.31 Functional ≤ 10μM
    Z80232-1-O MCF7-VP (cluster #1 Of 1), Other Other 12 0.34 Functional ≤ 10μM
    Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3100 0.23 Functional ≤ 10μM
    Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 5 0.35 Functional ≤ 10μM
    Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 7 0.35 Functional ≤ 10μM
    Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.35 Functional ≤ 10μM
    Z80773-1-O CHRC/5 Cell Line (cluster #1 Of 1), Other Other 3000 0.23 Functional ≤ 10μM
    Z80774-1-O CHRC5 Cell Line (cluster #1 Of 1), Other Other 1200 0.25 Functional ≤ 10μM
    Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 500 0.27 Functional ≤ 10μM
    Z81008-1-O Human Breast Cancer Cell Lines (cluster #1 Of 1), Other Other 2400 0.24 Functional ≤ 10μM
    Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 700 0.26 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.55 12.51 -58.32 1 6 1 65 455.619 13 ↓
    Hi High (pH 8-9.5) 4.55 10.19 -15.26 0 6 0 64 454.611 13 ↓

    Analogs

    5166438
    5166438
    22056232
    22056232
    601259
    601259

    Draw Identity 99% 90% 80% 70%

    Popular Name: Diltiazem Diltiazem

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    And 45 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.35 Binding ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.26 Binding ≤ 10μM
    CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.26 Binding ≤ 10μM
    CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.31 Binding ≤ 10μM
    CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.31 Binding ≤ 10μM
    KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4760 0.26 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 59 0.35 Functional ≤ 10μM
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 59 0.35 Functional ≤ 10μM
    CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 500 0.30 ADME/T ≤ 10μM
    Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 1), Other Other 1000 0.29 Binding ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 95 0.34 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 210 0.32 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 790 0.29 Functional ≤ 10μM
    Z50740-1-O Cricetinae Gen. Sp. (cluster #1 Of 2), Other Other 980 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) 3.34 12.1 -42.54 1 6 1 60 415.535 7 ↓
    Hi High (pH 8-9.5) 3.34 9.64 -12.57 0 6 0 59 414.527 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Apixaban Apixaban

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    And 13 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    FA10-1-E Coagulation Factor X (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
    THRB-1-E Prothrombin (cluster #1 Of 8), Eukaryotic Eukaryotes 3100 0.23 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 329 0.27 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.78 -1.89 -17.12 2 9 0 111 459.506 5 ↓

    Analogs

    25559245
    25559245
    25559249
    25559249
    4529640
    4529640
    4529641
    4529641

    Draw Identity 99% 90% 80% 70%

    Popular Name: M-Nifedipine M-Nifedipine

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    And 16 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 4 0.47 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.48 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.57 9.47 -16.69 1 8 0 110 346.339 6 ↓
    Ref Reference (pH 7) 2.82 8 -35.34 0 8 -1 117 345.331 5 ↓
    Ref Reference (pH 7) 2.82 8 -35.9 0 8 -1 117 345.331 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6,7-ADTN 6,7-ADTN

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.89 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.92 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.92 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.92 Binding ≤ 10μM
    DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 3 0.92 Binding ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2500 0.60 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 17 0.84 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 10 0.86 Functional ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 450 0.68 Binding ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 700 0.66 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 -0.73 -51.46 5 3 1 68 180.227 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6,7-ADTN 6,7-ADTN

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.89 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.92 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.92 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.92 Binding ≤ 10μM
    DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 3 0.92 Binding ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2500 0.60 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 17 0.84 Functional ≤ 10μM
    Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 10 0.86 Functional ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 700 0.66 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 -0.73 -51.46 5 3 1 68 180.227 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Sinitrodil Sinitrodil

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 94 0.58 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.94 0.66 -9.36 0 7 0 84 238.199 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: FR 122047 HYDROCHLORIDE FR 122047 HYDROCHLORIDE

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    And 5 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 28 0.35 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 88 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) 3.64 7.81 -8.73 0 6 0 55 423.538 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Aluminon Aluminon

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    And 31 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.23 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 10000 0.23 Functional ≤ 10μM
    Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 76 0.32 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) 3.84 9.87 -205.06 2 9 -3 178 419.321 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: U-53059 U-53059

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 6 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) 5.20 2.36 -6.25 0 3 0 31 365.376 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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    And 15 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3050 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) 3.59 9.48 -13.77 1 8 0 110 346.339 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Apafant Apafant

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    And 6 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 98 0.32 Binding ≤ 10μM
    PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.32 Functional ≤ 10μM
    Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 40 0.33 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 91 0.32 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.12 9.62 -18 0 7 0 73 455.971 4 ↓
    Mid Mid (pH 6-8) 2.12 10.55 -40.91 1 7 1 74 456.979 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Bay K 8644 Bay K 8644

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    And 17 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 785 0.34 Binding ≤ 10μM
    AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6660 0.29 Binding ≤ 10μM
    AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 2770 0.31 Binding ≤ 10μM
    CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.43 Binding ≤ 10μM
    Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 770 0.34 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 46 0.41 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 18 0.43 Functional ≤ 10μM
    Z80141-1-O GH3 (Pituitary Adenoma Cells) (cluster #1 Of 1), Other Other 15 0.44 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.10 9.86 -14.01 1 6 0 84 356.3 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: Nicorandil Nicorandil

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    And 31 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 3200 0.51 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1100 0.56 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.52 3.37 -9.16 1 7 0 97 211.177 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-Pyridinecarboxylic acid, 4-(2-chlorophenyl)-1,4-dihydro-6-methyl-2-(4-(2-methyl-1H-imidazo(4,5-c)pyridin-1-yl)phenyl)-5-((2-pyridinylamino)carbonyl)-, ethyl ester; 4-(2-chlorophenyl)-6-methyl-2-(4-(2-methylimidazo(4,5-c)pyrid-1-yl)phenyl)-5-(2-pyridinyl 3-Pyridinecarboxylic acid, 4-(2-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.16 Binding ≤ 10μM
    PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.26 Binding ≤ 10μM
    PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.26 Functional ≤ 10μM
    Z50588-2-O Canis Familiaris (cluster #2 Of 7), Other Other 6600 0.16 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 29 0.24 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.88 16.7 -28.15 2 9 0 111 605.098 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: INN) INN)

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6800 0.16 Binding ≤ 10μM
    PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.26 Binding ≤ 10μM
    PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.26 Functional ≤ 10μM
    Z50588-2-O Canis Familiaris (cluster #2 Of 7), Other Other 6600 0.16 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 29 0.24 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.88 16.55 -28.49 2 9 0 111 605.098 8 ↓

    Analogs

    6468453
    6468453
    6469313
    6469313
    14952524
    14952524
    4098757
    4098757
    899936
    899936

    Draw Identity 99% 90% 80% 70%

    Popular Name: 95851-37-9; C10638; Kadsurenone 95851-37-9; C10638; Kadsurenone

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      None

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.37 Binding ≤ 10μM
    PTAFR-2-E Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 240 0.36 Binding ≤ 10μM
    PTAFR-1-E Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3300 0.30 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 58 0.39 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.40 2.45 -11.59 0 5 0 54 356.418 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(4-(2-(2-Phenylethyl)phenoxy)butyl)-4-piperidinecarboxylic acid hydrochloride; 2-(4-(4-Carboxypiperidino)butoxy)bibenzyl hydrochloride; 4-Piperidinecarboxylic acid, 1-(4-(2-(2-phenylethyl)phenoxy)butyl)-, hydrochloride; LS-114761 1-(4-(2-(2-Phenylethyl)phenoxy)b…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 6200 0.26 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.52 14.4 -64.38 1 4 0 54 381.516 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-butyl-5-chloro-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-thienyl]methyl]imidazol-4-yl]methanol [2-butyl-5-chloro-3-[[5-[2-(2H-t…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 328 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) 4.89 8.92 -44.88 1 7 -1 91 427.941 8 ↓
    Lo Low (pH 4.5-6) 4.89 9.06 -19.69 2 7 0 93 428.949 8 ↓

    Analogs

    9995018
    9995018
    62690422
    62690422
    62690423
    62690423

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-107635 LS-107635

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    And 4 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 560 0.25 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) 0.95 1.56 -17.34 0 10 0 96 488.537 8 ↓

    Analogs

    62690422
    62690422
    62690423
    62690423
    9995016
    9995016

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-107635 LS-107635

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    And 4 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 560 0.25 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) 0.95 2.2 -17.15 0 10 0 96 488.537 8 ↓

    Analogs

    26494034
    26494034

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(3R)-1-benzylpyrrolidin-3-yl]adamantane-1-carboxamide N-[(3R)-1-benzylpyrrolidin-3-yl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 2200 0.32 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) 4.23 10.92 -48.41 2 3 1 34 339.503 4 ↓

    Analogs

    26494030
    26494030

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(3S)-1-benzylpyrrolidin-3-yl]adamantane-1-carboxamide N-[(3S)-1-benzylpyrrolidin-3-yl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 2200 0.32 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) 4.23 10.9 -50.29 2 3 1 34 339.503 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: SQ-29548 SQ-29548

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TA2R-2-E Thromboxane A2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 36 0.37 Binding ≤ 10μM
    Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 60 0.36 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 9000 0.25 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.43 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) 3.49 -5.48 -56.11 3 7 -1 102 386.472 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: SQ-29548 SQ-29548

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    TA2R-2-E Thromboxane A2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 36 0.37 Binding ≤ 10μM
    Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 60 0.36 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 9000 0.25 Functional ≤ 10μM
    Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.43 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) 3.49 7.62 -52.86 3 7 -1 103 386.472 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (S)-Methyl 2-(N-((2'-(1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)pentanamido)-3-methylbutanoate (S)-Methyl 2-(N-((2'-(1H-tetrazo…

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    And 2 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.31 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 68 0.30 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 5.15 12.58 -50.24 0 8 -1 99 448.547 11 ↓
    Lo Low (pH 4.5-6) 5.15 12.68 -14.27 1 8 0 101 449.555 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: YC-1 YC-1

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    And 3 More

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    HIF1A-1-E Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 9210 0.31 Binding ≤ 10μM
    GCYA1-1-E Guanylate Cyclase Soluble Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4110 0.33 Functional ≤ 10μM
    GCYB1-1-E Guanylate Cyclase Soluble Beta-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4110 0.33 Functional ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 10000 0.30 Functional ≤ 10μM
    Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 300 0.40 Functional ≤ 10μM
    Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.35 Functional ≤ 10μM
    Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 1900 0.35 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 3.68 7.48 -12.63 1 4 0 51 304.349 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: USAN) USAN)

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    Activity (Go SEA)

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

    Physical Representations

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

    Analogs

    8700325
    8700325

    Draw Identity 99% 90% 80% 70%

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

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 57 0.68 Functional ≤ 10μM
    Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 3300 0.51 Functional ≤ 10μM
    Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 1600 0.54 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 0.27 -0.46 -9.32 2 5 0 76 213.233 2 ↓

    Analogs

    5833398
    5833398

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[2-(Diproplyamino)ethyl]phenol hydrobromide 3-[2-(Diproplyamino)ethyl]phenol…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
    DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
    DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
    DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.54 Binding ≤ 10μM
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 700 0.54 Functional ≤ 10μM
    DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 700 0.54 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) 3.40 7.09 -41.79 2 2 1 25 222.352 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[4,5-bis(4-methoxyphenyl)thiazol-2-yl]-4-methyl-piperazine 1-[4,5-bis(4-methoxyphenyl)thiaz…

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    Vendors

    And 1 More

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 39 0.37 Functional ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 4.69 11.15 -46.61 1 5 1 39 396.536 5 ↓
    Mid Mid (pH 6-8) 4.69 8.8 -7.94 0 5 0 38 395.528 5 ↓

    Parameters Provided:

    target.name = Z50592-3-O
target.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

    Structural Results Found: (before additional filtering)

    SQL Query Was

    SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN 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 'Z50592-3-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?target.name=Z50592-3-O&target.type=F10&filter.purchasability=purchasable

    Embed Link to Results

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