UCSF

ZINC28772111

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 21 Yes

Popular Name: LS-134438 LS-134438

Find On: PubMed — Wikipedia — Google

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) 3.41 9.31 -38.61 2 5 1 45 330.909 4 ↓
Mid Mid (pH 6-8) 3.41 6.84 -5.09 1 5 0 44 329.901 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 180 0.45 Binding ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 180 0.45 Binding ≤ 10μM
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 920 0.40 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 920 0.40 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 920 0.40 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 920 0.40 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 450 0.42 Binding ≤ 10μM
DRD2-6-E Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic Eukaryotes 920 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 450 0.42 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 180 0.45 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 180 0.45 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 180 0.45 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 920 0.40 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 920 0.40 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 920 0.40 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 920 0.40 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 920 0.40 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 450 0.42 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 180 0.45 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 180 0.45 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 180 0.45 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 920 0.40 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 920 0.40 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 920 0.40 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 920 0.40 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 920 0.40 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% )