UCSF

ZINC00004855

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 16 Yes

Popular Name: DNC012021 DNC012021

Find On: PubMed — Wikipedia — Google

CAS Numbers: 119257-33-9 , 119257-36-2

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) 2.20 7.21 -31.75 2 3 1 29 212.276 2 ↓
Lo Low (pH 4.5-6) 2.40 -0.5 -37.56 2 3 1 31 210.26 2 ↓

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 8 0.71 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 8 0.71 Binding ≤ 10μM
SC6A2-3-E Norepinephrine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 2500 0.49 Functional ≤ 10μM
Z104304-2-O Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other Other 510 0.55 Binding ≤ 10μM
Z50597-10-O Rattus Norvegicus (cluster #10 Of 12), Other Other 2500 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 510 0.55 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 8 0.71 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 8 0.71 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 8 0.71 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 510 0.55 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 8 0.71 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 8 0.71 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 8 0.71 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 2500 0.49 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2500 0.49 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
Na+/Cl- dependent neurotransmitter transporters

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

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