UCSF

ZINC00002646

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 13 Yes

Popular Name: Tiamenidine Tiamenidine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 31428-61-2 , 51274-83-0

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) 2.12 5.13 -25.11 3 3 1 38 216.717 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-4-E Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 9 0.87 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.87 Binding ≤ 10μM
ADA2C-4-E Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 9 0.87 Binding ≤ 10μM
Z104304-2-O Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other Other 4850 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 9.1 0.87 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 9.1 0.87 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 9.1 0.87 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 4850 0.57 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 9.1 0.87 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 9.1 0.87 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 9.1 0.87 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% )

No pre-computed analogs available. Try a structural similarity search.