About: Figure 12. RMSD plot along the path of MD simulations. The protein backbone plot is colored black, but the ligand plots are colored in different ways.(D) RMSDs of the A2AAR-Ligand 10002403 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
10002403 system
Simulation Duration
100ns
InChIKey
UTTMBDGQVBWHIC-UHFFFAOYSA-N
SMILES
 CC1=C(C=C(C=C1)OCC#CC2=CC=C(S2)CCC(C)(COP(=O)(O)O)N)C  
Molecular Formula
C20H26NO5PS 
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
Primary active carrier-mediated transport of a protein across a membrane, driven by the hydrolysis of the diphosphate bond of inorganic pyrophosphate, ATP, or another nucleoside triphosphate.
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