UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methanamine 1-[(2S)-2,3-dihydro-1,4-benzodio…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 18 0.43 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.43 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.43 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 59 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 117 0.39 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 117 0.39 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 117 0.39 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 26 0.42 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2.7 0.48 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 117 0.39 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 117 0.39 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 117 0.39 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 26 0.42 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2.7 0.48 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) 2.11 8.5 -52.29 2 6 1 64 341.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methanamine 1-[(2R)-2,3-dihydro-1,4-benzodio…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 18 0.43 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.43 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.43 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 59 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 117 0.39 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 117 0.39 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 117 0.39 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 26 0.42 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2.7 0.48 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 117 0.39 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 117 0.39 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 117 0.39 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 26 0.42 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2.7 0.48 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) 2.11 8.48 -52.6 2 6 1 64 341.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methanam 1-[(3R)-5-methoxy-2,3-dihydro-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 76 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 76 0.37 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.6 0.48 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 76 0.37 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.6 0.48 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) 2.12 8.32 -51.24 2 7 1 73 371.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methanam 1-[(3S)-5-methoxy-2,3-dihydro-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 76 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 76 0.37 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.6 0.48 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 2.3 0.45 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 76 0.37 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 0.6 0.48 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) 2.12 8.35 -50.87 2 7 1 73 371.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methanam 1-[(2S)-5-methoxy-2,3-dihydro-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 128 0.36 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 234 0.34 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 234 0.34 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 234 0.34 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 64 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 234 0.34 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 234 0.34 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 234 0.34 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 64 0.37 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 128 0.36 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 234 0.34 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 234 0.34 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 234 0.34 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 64 0.37 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 128 0.36 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) 2.12 8.37 -54.72 2 7 1 73 371.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methanam 1-[(2R)-5-methoxy-2,3-dihydro-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 128 0.36 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 234 0.34 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 234 0.34 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 234 0.34 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 64 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 234 0.34 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 234 0.34 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 234 0.34 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 64 0.37 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 128 0.36 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 234 0.34 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 234 0.34 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 234 0.34 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 64 0.37 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 128 0.36 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) 2.12 8.35 -55.09 2 7 1 73 371.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3R)-3-methyl-2H-1,4-benzodioxin-3-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methanamine 1-[(3R)-3-methyl-2H-1,4-benzodio…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 195 0.36 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 132 0.37 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 132 0.37 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 132 0.37 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 97 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 132 0.37 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 132 0.37 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 132 0.37 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 97 0.38 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 195 0.36 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 132 0.37 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 132 0.37 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 132 0.37 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 97 0.38 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 195 0.36 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) 2.55 9.15 -52.41 2 6 1 64 355.462 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3S)-3-methyl-2H-1,4-benzodioxin-3-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methanamine 1-[(3S)-3-methyl-2H-1,4-benzodio…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-3-E Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 195 0.36 Binding ≤ 10μM
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 132 0.37 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 132 0.37 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 132 0.37 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 97 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 132 0.37 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 132 0.37 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 132 0.37 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 97 0.38 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 195 0.36 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 132 0.37 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 132 0.37 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 132 0.37 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 97 0.38 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 195 0.36 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) 2.55 9.14 -52.05 2 6 1 64 355.462 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-3-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methan 1-[(2R,3S)-3-methyl-2,3-dihydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 113 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 113 0.37 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 113 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 9.04 -53.55 2 6 1 64 355.462 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-3-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methan 1-[(2R,3R)-3-methyl-2,3-dihydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 113 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 113 0.37 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 113 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 9.1 -52.8 2 6 1 64 355.462 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-3-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methan 1-[(2S,3S)-3-methyl-2,3-dihydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 113 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 113 0.37 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 113 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 9.11 -52.5 2 6 1 64 355.462 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3R)-3-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]-N-[(1-pyrimidin-2-yl-4-piperidyl)methyl]methan 1-[(2S,3R)-3-methyl-2,3-dihydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 113 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 113 0.37 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 113 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 9.06 -53.23 2 6 1 64 355.462 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-(1-pyrimidin-2-yl-4-piperidyl)methanami N-[[(3S)-2,3-dihydro-1,4-benzodi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 348 0.35 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 348 0.35 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 348 0.35 Binding ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 260 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 348 0.35 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 348 0.35 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 348 0.35 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 260 0.35 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 348 0.35 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 348 0.35 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 348 0.35 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 260 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 12.09 -47.57 1 6 1 52 355.462 5 ↓
Hi High (pH 8-9.5) 2.70 10.02 -10.61 0 6 0 51 354.454 5 ↓

Parameters Provided:

ring.id = 228799
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 = 228799 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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