atracurium

Ligand id: 9537

Name: atracurium

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 26
Topological polar surface area 126.44
Molecular weight 928.51
XLogP 6.34
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

View interactive charts of activity data from GtoPdb and ChEMBL (where available) across species

Bioactivity Comments
Many of the tetrahydroisoquinolinium class of neuromuscular blocking agents are associated with histamine release following bolus administration, with outward symptoms including short-lived cutaneous flushing. Transient hypotension and reflex tachycardia may occur.
Note that we have mapped this drug to the relevant α subunit of the experimentally tested nACh receptor complexes [3].
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Affinity Units Concentration range (M) Reference
nicotinic acetylcholine receptor α3 subunit Hs Antagonist Antagonist 7.9 – 9.1 pIC50 - 3
pIC50 7.9 – 9.1 (IC50 1.16x10-8 – 9x10-10 M) [3]
Description: Antagonism of ACh activation of human α3β2 or α3β4 nACh receptors expressed in Xenopus oocytes, at different ACh concentrations.
nicotinic acetylcholine receptor α7 subunit Hs Antagonist Antagonist 7.9 – 8.3 pIC50 - 3
pIC50 7.9 – 8.3 (IC50 1.3x10-8 – 5.6x10-9 M) [3]
Description: Antagonism of ACh activation of human α7 nACh receptors expressed in Xenopus oocytes, at different ACh concentrations.
nicotinic acetylcholine receptor α4 subunit Hs Antagonist Antagonist 7.7 – 8.1 pIC50 - 3
pIC50 7.7 – 8.1 (IC50 2.11x10-8 – 7.9x10-9 M) [3]
Description: Antagonism of ACh activation of human α4β2 nACh receptors expressed in Xenopus oocytes, at different ACh concentrations.
nicotinic acetylcholine receptor α1 subunit Hs Antagonist Antagonist 7.0 pIC50 - 3
pIC50 7.0 (IC50 9.7x10-8 M) [3]
Description: Antagonism of ACh activation of α1β1εδ nACh receptors expressed in Xenopus oocytes.