About: RMSD plot along the path of MD simulations. The protein backbone plot is colored black, but the ligand plots are colored in different ways. G) RMSDs of the A2AAR-Ligand 7928320 system

3QAK

Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches

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Details.

Scientist
Jorddy Neves
Protein
A2AAR
Ligand
7928320 system
Simulation Duration
100ns
InChIKey
 YPMWASJVCOUBMU-LLVKDONJSA-P 
SMILES
CC[NH+]1CC[NH+](CC1)[C@H](C)C(=O)NC2=C(C=C(C=C2)F)Cl
Molecular Formula
C15H23ClFN3O+2 
Protein Details
a key modulator of neurotransmitters, in the cardiovascular system as regulating vasodilation (3), and in the immune system as a T-cell surface immune checkpoint pro- tein
Ligand Details
ny molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
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