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

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 22 0.32 Binding ≤ 10μM
    AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.24 Binding ≤ 10μM
    AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 505 0.26 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 22 0.32 Binding ≤ 1μM
    AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 505 0.26 Binding ≤ 1μM
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 22 0.32 Binding ≤ 10μM
    AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 1400 0.24 Binding ≤ 10μM
    AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 505 0.26 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.58 10.08 -19.19 2 10 0 128 473.574 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[1-(2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)bicyclo[2.2.2]octane-4-carbonyl]piperidine-4-carboxylic 1-[1-(2,6-dioxo-1,3-dipropyl-9H-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 96 0.27 Binding ≤ 10μM
    AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7820 0.20 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 96 0.27 Binding ≤ 1μM
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 96 0.27 Binding ≤ 10μM
    AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 7820 0.20 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) 2.68 12.42 -52.68 1 10 -1 133 498.604 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: LS-193565 LS-193565

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
    AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 132 0.29 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 6 0.35 Binding ≤ 1μM
    AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 132 0.29 Binding ≤ 1μM
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 6 0.35 Binding ≤ 10μM
    AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 132 0.29 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) 2.78 10.61 -50.1 3 9 1 106 459.615 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]-1,3-dipropyl-9H-purine-2,6-dione 8-[4-(hydroxymethyl)-1-bicyclo[2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 16 0.40 Binding ≤ 10μM
    AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 414 0.33 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 16 0.40 Binding ≤ 1μM
    AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 414 0.33 Binding ≤ 1μM
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 16 0.40 Binding ≤ 10μM
    AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 414 0.33 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) 2.68 7.71 -8.55 2 7 0 93 374.485 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 112 0.29 Binding ≤ 10μM
    AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 296 0.27 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 112 0.29 Binding ≤ 1μM
    AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 296 0.27 Binding ≤ 1μM
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 112 0.29 Binding ≤ 10μM
    AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 296 0.27 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 2.53 11.27 -16.78 1 10 0 119 473.574 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[1-(2,6-dioxo-1,3-dipropyl-9H-purin-8-yl)bicyclo[2.2.2]octane-4-carbonyl]amino]acetic 2-[[1-(2,6-dioxo-1,3-dipropyl-9H…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 49 0.32 Binding ≤ 10μM
    AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7880 0.22 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 49 0.32 Binding ≤ 1μM
    AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 49 0.32 Binding ≤ 10μM
    AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 7880 0.22 Binding ≤ 10μM

    Physical Representations

    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
    Ref Reference (pH 7) 1.08 9.35 -45.42 2 10 -1 142 444.512 8 ↓

    Analogs

    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) 3.87 13.29 -51.29 0 9 -1 127 504.972 4 ↓
    Lo Low (pH 4.5-6) 3.87 11.19 -13.81 1 9 0 124 505.98 4 ↓

    Analogs

    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) 3.87 12.21 -55.3 0 9 -1 127 504.972 4 ↓
    Lo Low (pH 4.5-6) 3.87 10.27 -13.1 1 9 0 124 505.98 4 ↓

    Analogs

    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) 3.87 12.29 -52.17 0 9 -1 127 504.972 4 ↓
    Lo Low (pH 4.5-6) 3.87 10.32 -12.09 1 9 0 124 505.98 4 ↓

    Analogs

    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) 3.87 12.77 -48.29 0 9 -1 127 504.972 4 ↓
    Lo Low (pH 4.5-6) 3.87 10.84 -15.87 1 9 0 124 505.98 4 ↓

    Analogs

    36532911
    36532911
    4277030
    4277030

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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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) 1.63 3.97 -5.96 1 3 0 47 184.235 2 ↓

    Analogs

    36532909
    36532909
    4277030
    4277030

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

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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) 1.63 2.98 -7.19 1 3 0 47 184.235 2 ↓

    Analogs

    36533089
    36533089
    33414720
    33414720
    33414721
    33414721

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(1R,4S,5S,8R)-5-hydroxy-8-bicyclo[2.2.2]octanyl]methyl [(1R,4S,5S,8R)-5-hydroxy-8-bicyc…

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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) 1.84 4.42 -7.01 1 3 0 47 198.262 3 ↓

    Analogs

    36533087
    36533087
    33414720
    33414720

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(1R,4S,5S,8S)-5-hydroxy-8-bicyclo[2.2.2]octanyl]methyl [(1R,4S,5S,8S)-5-hydroxy-8-bicyc…

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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) 1.84 3.96 -6.7 1 3 0 47 198.262 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-[(5S,6R)-6-amino-5-bicyclo[2.2.2]octanyl]-1-hydroxy-1-phosphono-propyl]phosphonic [3-[(5S,6R)-6-amino-5-bicyclo[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) -1.48 -2.28 -201.28 5 8 -2 171 341.237 5 ↓
    Hi High (pH 8-9.5) -1.48 -1.17 -350.58 4 8 -3 174 340.229 5 ↓
    Mid Mid (pH 6-8) -1.48 -3.43 -95.31 6 8 -1 169 342.245 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-[(5R,6R)-6-amino-5-bicyclo[2.2.2]octanyl]-1-hydroxy-1-phosphono-propyl]phosphonic [3-[(5R,6R)-6-amino-5-bicyclo[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) -1.48 -2.6 -217.84 5 8 -2 171 341.237 5 ↓
    Hi High (pH 8-9.5) -1.48 -1.44 -348.64 4 8 -3 174 340.229 5 ↓
    Mid Mid (pH 6-8) -1.48 -3.65 -102.45 6 8 -1 169 342.245 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-[(5S,6S)-6-amino-5-bicyclo[2.2.2]octanyl]-1-hydroxy-1-phosphono-propyl]phosphonic [3-[(5S,6S)-6-amino-5-bicyclo[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) -1.48 -2.54 -211.45 5 8 -2 171 341.237 5 ↓
    Hi High (pH 8-9.5) -1.48 -1.43 -352.34 4 8 -3 174 340.229 5 ↓
    Mid Mid (pH 6-8) -1.48 -3.66 -98.28 6 8 -1 169 342.245 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [3-[(5R,6S)-6-amino-5-bicyclo[2.2.2]octanyl]-1-hydroxy-1-phosphono-propyl]phosphonic [3-[(5R,6S)-6-amino-5-bicyclo[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) -1.48 -2.31 -191.23 5 8 -2 171 341.237 5 ↓
    Hi High (pH 8-9.5) -1.48 -1.2 -340.32 4 8 -3 174 340.229 5 ↓
    Mid Mid (pH 6-8) -1.48 -3.41 -100.75 6 8 -1 169 342.245 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-[(5S,6R)-6-amino-5-bicyclo[2.2.2]octanyl]-1-hydroxy-1-phosphono-ethyl]phosphonic [2-[(5S,6R)-6-amino-5-bicyclo[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) -1.75 -2.28 -196.26 5 8 -2 171 327.21 4 ↓
    Hi High (pH 8-9.5) -1.75 -1.48 -335.49 4 8 -3 174 326.202 4 ↓
    Mid Mid (pH 6-8) -1.75 -3.54 -90.38 6 8 -1 169 328.218 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-[(5R,6R)-6-amino-5-bicyclo[2.2.2]octanyl]-1-hydroxy-1-phosphono-ethyl]phosphonic [2-[(5R,6R)-6-amino-5-bicyclo[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) -1.75 -2.53 -177.09 5 8 -2 171 327.21 4 ↓
    Hi High (pH 8-9.5) -1.75 -1.42 -318.7 4 8 -3 174 326.202 4 ↓
    Mid Mid (pH 6-8) -1.75 -4.04 -92.61 6 8 -1 169 328.218 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-[(5S,6S)-6-amino-5-bicyclo[2.2.2]octanyl]-1-hydroxy-1-phosphono-ethyl]phosphonic [2-[(5S,6S)-6-amino-5-bicyclo[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) -1.75 -2.84 -193.03 5 8 -2 171 327.21 4 ↓
    Hi High (pH 8-9.5) -1.75 -1.72 -342.09 4 8 -3 174 326.202 4 ↓
    Mid Mid (pH 6-8) -1.75 -3.69 -86.15 6 8 -1 169 328.218 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [2-[(5R,6S)-6-amino-5-bicyclo[2.2.2]octanyl]-1-hydroxy-1-phosphono-ethyl]phosphonic [2-[(5R,6S)-6-amino-5-bicyclo[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) -1.75 -2.96 -204.99 5 8 -2 171 327.21 4 ↓
    Hi High (pH 8-9.5) -1.75 -1.83 -345.74 4 8 -3 174 326.202 4 ↓
    Mid Mid (pH 6-8) -1.75 -3.8 -89.06 6 8 -1 169 328.218 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)1H-imidazole-4-carbonyl]amino]benzoic 3-[[5-[2-(1-adamantyl)ethyl]-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) 6.61 14.19 -67.18 2 6 -1 98 500.663 7 ↓
    Mid Mid (pH 6-8) 6.61 14.61 -89.77 3 6 0 99 501.671 7 ↓
    Mid Mid (pH 6-8) 6.61 15.16 -65.19 2 6 -1 98 500.663 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)1H-imidazole-4-carbonyl]amino]benzoic 3-[[5-(1-adamantyloxymethyl)-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) 6.11 13.12 -67.84 2 7 -1 107 502.635 7 ↓

    Analogs

    33854334
    33854334

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(7R,8R)-7-phenyl-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8R)-7-phenyl-8-bicyclo[2.2.…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5930 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 270 0.57 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 1195 0.52 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) 3.10 6.62 -47.07 3 1 1 28 216.348 2 ↓

    Analogs

    36683927
    36683927
    36683928
    36683928
    36684048
    36684048
    36684049
    36684049

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(7R,8R)-7-(3-chlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8R)-7-(3-chlorophenyl)-8-bi…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 960 0.50 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 117 0.57 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 117 0.57 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) 3.76 7.15 -48.06 3 1 1 28 250.793 2 ↓

    Analogs

    39391184
    39391184
    39391185
    39391185

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(7R,8R)-7-(4-chlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8R)-7-(4-chlorophenyl)-8-bi…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 71 0.59 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 12.9 0.65 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 12.9 0.65 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) 3.78 7.15 -49.32 3 1 1 28 250.793 2 ↓

    Analogs

    36988331
    36988331
    36988332
    36988332
    36988375
    36988375
    36988376
    36988376

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(7R,8R)-7-(3,4-dichlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8R)-7-(3,4-dichlorophenyl)-…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.55 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 21.5 0.60 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 21.5 0.60 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) 4.39 7.59 -51.44 3 1 1 28 285.238 2 ↓

    Analogs

    33854334
    33854334

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(7R,8S)-7-phenyl-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8S)-7-phenyl-8-bicyclo[2.2.…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5930 0.46 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 270 0.57 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 1195 0.52 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) 3.10 6.28 -43.99 3 1 1 28 216.348 2 ↓

    Analogs

    36683927
    36683927
    36683928
    36683928
    36684048
    36684048
    36684049
    36684049

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(7R,8S)-7-(3-chlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8S)-7-(3-chlorophenyl)-8-bi…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 960 0.50 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 117 0.57 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 117 0.57 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) 3.76 6.79 -46.87 3 1 1 28 250.793 2 ↓

    Analogs

    34328132
    34328132
    34328133
    34328133
    36684050
    36684050
    36684051
    36684051
    39391184
    39391184

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(7R,8S)-7-(4-chlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8S)-7-(4-chlorophenyl)-8-bi…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 71 0.59 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 12.9 0.65 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 12.9 0.65 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) 3.78 6.8 -46.22 3 1 1 28 250.793 2 ↓

    Analogs

    36988331
    36988331
    36988332
    36988332
    36988375
    36988375
    36988376
    36988376

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(7R,8S)-7-(3,4-dichlorophenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8S)-7-(3,4-dichlorophenyl)-…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 98 0.55 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 21.5 0.60 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 21.5 0.60 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) 4.39 7.25 -49.02 3 1 1 28 285.238 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(7R,8S)-7-(4-methoxyphenyl)-8-bicyclo[2.2.2]octanyl]methanamine [(7R,8S)-7-(4-methoxyphenyl)-8-b…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 249 0.51 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 249 0.51 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 1500 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) 3.16 5.58 -45.43 3 2 1 37 246.374 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(7S,8R)-8-(4-methoxyphenyl)-7-bicyclo[2.2.2]octanyl]-N,N-dimethyl-methanamine 1-[(7S,8R)-8-(4-methoxyphenyl)-7…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 380 0.45 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    SC6A3_RAT P23977 Dopamine Transporter, Rat 380 0.45 Binding ≤ 1μM
    SC6A3_RAT P23977 Dopamine Transporter, Rat 1430 0.41 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) 4.38 9.53 -35.98 1 2 1 14 274.428 4 ↓

    Analogs

    40776006
    40776006
    40776008
    40776008
    28863277
    28863277
    28863282
    28863282

    Draw Identity 99% 90% 80% 70%

    Popular Name: [(3R,5R,8R)-3,8-diphenyl-1-pyrrolidin-1-yl-5-bicyclo[2.2.2]octanyl] [(3R,5R,8R)-3,8-diphenyl-1-pyrro…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 700 0.25 Functional ≤ 10μM
    Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 700 0.25 Functional ≤ 10μM
    Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 230 0.27 Functional ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Z50425 Z50425 Plasmodium Falciparum 700 0.25 Functional ≤ 10μM
    Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 700 0.25 Functional ≤ 10μM
    Z50725 Z50725 Trypanosoma Brucei Rhodesiense 230 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) 6.13 17.04 -94.23 2 4 2 35 460.662 7 ↓
    Hi High (pH 8-9.5) 6.13 14.69 -41.52 1 4 1 34 459.654 7 ↓

    Parameters Provided:

    ring.id = 3737
filter.purchasability = annotated
page.format = targets
page.num = 1

    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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 3737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=3737&filter.purchasability=annotated

    Embed Link to Results

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