About: (RMSD) of JQT complex (black), 51320 (red)

6R3K

Structure-Based Pharmacophore Modeling, Virtual Screening,
Molecular Docking, ADMET, and Molecular Dynamics (MD)
Simulation of Potential Inhibitors of PD-L1 from the Library of
Marine Natural Products 1

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Information

Details.

Scientist
Lianxiang Luo,Ai Zhong, Qu Wang, and Tongyu Zheng
Protein
PD-1/PD-L1
Ligand
10-Oxabenzo[def]chrysen-9-one
Simulation Duration
InChIKey
XNMMIBUNQVKUQC-UHFFFAOYSA-N
SMILES
C1=CC=C2C3=C4C(=CC2=C1)C(=O)OC5=CC=CC(=C54)C=C3
Molecular Formula
C19H10O2
Protein Details
The PD-1/PD-L1 pathway represents an adaptive immune resistance mechanism exerted by tumor cells in response to endogenous immune anti-tumor activity.
Ligand Details
Selected ligand from the library of marine natural products
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