UCSF

ZINC53151259

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 17th, 2010 28 Yes

Popular Name: JP 1302 DIHYDROCHLORIDE JP 1302 DIHYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Number: 80259-18-3

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) 5.68 12.43 -68.74 3 4 2 34 370.5 3 ↓
Hi High (pH 8-9.5) 5.68 9.68 -8.69 1 4 0 31 368.484 3 ↓
Mid Mid (pH 6-8) 5.68 10.07 -24.88 2 4 1 33 369.492 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 3200 0.27 Binding ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1500 0.29 Binding ≤ 10μM
ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 28 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 27.9898132 0.38 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 3200 0.27 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 1500 0.29 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 27.9898132 0.38 Binding ≤ 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% )