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.(F) RMSDs of the A2AAR-Ligand 6942649 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
6942649 system
Simulation Duration
100ns
InChIKey
MMPXOXNLAORIRR-NSHDSACASA-M
SMILES
 C1=CC=C(C=C1)[C@H](CC(=O)[O-])NC(=O)C2=CC=CO2 
Molecular Formula
C14H12NO4-  
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
DNA-dependent RNA polymerase catalyzes the transcription of DNA into RNA using the four ribonucleoside triphosphates as substrates.
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