UCSF

ZINC13761420

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 26 Yes

Popular Name: 2-(2,3-dihydrobenzofuran-6-yl)-N-[[(1R)-5-methoxytetralin-1-yl]methyl]-N-methyl-ethanamine 2-(2,3-dihydrobenzofuran-6-yl)-N…

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Download: MOL2 SDF SMILES Flexibase

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) 4.56 12.75 -43.09 1 3 1 23 352.498 6 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0646112A1; US5288749 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1.88 0.47 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1.88 0.47 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1.88 0.47 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1.88 0.47 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1.88 0.47 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1.88 0.47 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 18.1 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
G alpha (i) signalling events
G alpha (z) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )