UCSF

ZINC28772020

Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 20 Yes

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) 2.90 8.41 -38.87 2 5 1 45 316.882 4
Mid Mid (pH 6-8) 2.90 5.94 -5.67 1 5 0 44 315.874 4

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 26 0.53 Binding ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 26 0.53 Binding ≤ 10μM
ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 26 0.53 Binding ≤ 10μM
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 640 0.43 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.43 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 640 0.43 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.43 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 360 0.45 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 640 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 360 0.45 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 26 0.53 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 26 0.53 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 26 0.53 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 640 0.43 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 640 0.43 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 640 0.43 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 640 0.43 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 640 0.43 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 360 0.45 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 26 0.53 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 26 0.53 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 26 0.53 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 640 0.43 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 640 0.43 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 640 0.43 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 640 0.43 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 640 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
Dopamine receptors
G alpha (i) signalling events
G alpha (z) signalling events

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