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Computationally docked structures of congeneric ligands similar to BDBM50369127. This Compound is an exact match to PDB HET ID PCG in crystal structure 3DYQ, and this crystal structure was used to guide the docking calculations.
Protein 3DYQ
Reference PCG, BDBM50369127
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14776 3DYQ-results_14776.mol2 7.4190 680;460
BDBM14777 3DYQ-results_14777.mol2 0.5599 150000;>10000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of PCG from the 3DYQ is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.