UCSF

ZINC03785294

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 19 Yes

CAS Numbers: 117827-79-9 , 119520-05-7

Other Names:

terol

Zilpaterol (INN)

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) 0.86 -4.61 -45.9 4 5 1 74 262.333 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 620 0.46 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 320 0.48 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 1100 0.44 Binding ≤ 10μM
ADRB2_CAVPO Q8K4Z4 Beta-2 Adrenergic Receptor, Guinea Pig 6900 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenoceptors
G alpha (s) signalling events

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