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Computationally docked structures of congeneric ligands similar to BDBM50293818. This Compound is an exact match to PDB HET ID 5GP in crystal structure 3DYS, and this crystal structure was used to guide the docking calculations.
Protein 3DYS
Reference 5GP, BDBM50293818
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM14777 3DYS-results_14777.mol2 3.0289 150000;>10000
BDBM50296256 3DYS-results_50296256.mol2 1.5367 >2000
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of 5GP from the 3DYS 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.