UCSF

ZINC02511438

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 11 Yes

Popular Name: 2,3,4,5-Tetrahydro-1H-benzo[e][1,4]diazepine 2,3,4,5-Tetrahydro-1H-benzo[e][1…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1904-65-0 , 5177-43-5 , 5946-39-4 , [1909-65-0] , [5177-43-5] , [5946-39-4]

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) 1.17 2.83 -37.61 3 2 1 29 149.217 0 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Matrix Scientific
Melting_Point 96-100? Alfa-Aesar
MP 96-100° Matrix Scientific
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2600 0.71 Binding ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2600 0.71 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2600 0.71 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 2600 0.71 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 2600 0.71 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 2600 0.71 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% )