UCSF

ZINC28256102

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 25th, 2009 16 No

Popular Name: (1R)-1-(3,4-dihydroxyphenyl)-2-methylamino-ethanesulfonic (1R)-1-(3,4-dihydroxyphenyl)-2-m…

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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) -2.21 -3.11 -45.71 4 6 0 114 247.272 4 ↓
Hi High (pH 8-9.5) -2.21 -2.17 -76.57 3 6 -1 117 246.264 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
ADA2A-3-E Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
ADA2C-3-E Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 10000 0.44 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 10000 0.44 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 10000 0.44 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 10000 0.44 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 10000 0.44 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 10000 0.44 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 (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (z) signalling events

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

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