UCSF

ZINC13470088

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 13 Yes

Popular Name: 2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine 2-(1-methyl-3,6-dihydro-2H-pyrid…

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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) 1.16 6.44 -37.33 1 2 1 17 175.255 1 ↓
Lo Low (pH 4.5-6) 1.16 6.67 -85.4 2 2 2 19 176.263 1 ↓

Activity (Go SEA)

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 2500 0.60 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 57 0.78 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 57 0.78 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 57 0.78 Binding ≤ 1μM
ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 57 0.78 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 2500 0.60 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 57 0.78 Binding ≤ 10μM
ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 57 0.78 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenoceptors
G alpha (i) signalling events
G alpha (z) signalling events

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